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Acta Crystallographica Section D Biological

Acta Crystallographica Section D Biological CrystallographyISSN0907-4449A rapid method for assessing lipid:protein and detergent:protein ratios in membrane-protein crystallizationCorrie J.B.daCosta and John E. Baenziger*Department of Biochemistry,Microbiology and Immunology,University of Ottawa,451Smyth Road,Ottawa,Ontario K1H8M5,Canada Correspondence e-mail:jebaenz@uottawa.ca#2003International Union of Crystallography Printed in Denmark±all rights reserved A simple procedure for rapidly measuring lipid:protein ratiosand detergent concentrations at different stages of thesolubilization,puri®cation and crystallization of membraneproteins has been developed.Fourier-transform infraredspectra recorded from10m l aliquots of solution using asingle-bounce diamond-attenuated total re¯ectance apparatusexhibit characteristic bands arising from the vibrations of lipid,protein and detergent.Lipid:protein molar ratios as low as5:1(for a protein with a molecular weight of300kDa)aredetermined by comparing the ratio of the integrated intensityof the lipid ester carbonyl band near1740cmÀ1with theprotein amide I band near1650cmÀ1.Detergent concentra-tions at levels well below the critical micellar concentration ofmost detergents are determined by comparing the integratedintensities of the detergent vibrations,particularly in the1200±1000cmÀ1region,with a standard curve.Protein amide Iband-shape analysis provides insight into the effects ofdetergents on protein secondary structure.The importanceof monitoring detergent concentration changes during simpleprocedures,such as the concentration of a membrane proteinby ultra®ltration,is demonstrated.This analytical tool hasbeen used to rapidly establish protocols for minimizing lipidand detergent levels in solubilized membrane-protein samples.Received17July2002Accepted18October20021.IntroductionThe structural characterization of integral membrane proteinsby X-ray crystallography has lagged far behind that of solubleproteins,mainly because of the dif®culties associated with theformation of membrane-protein crystals(Garavito&Picot,1990;Garavito et al.,1996;Kuhlbrandt,1988;Ostermeier&Michel,1997;Rosenbusch et al.,2001).Membrane proteins aredif®cult to crystallize because they have large hydrophobicsurfaces that render them insoluble in aqueous solution.Whileinsolubility can usually be overcome by removing the proteinsfrom their membrane environment with the use of detergents,®nding suitable conditions that lead to the formation of stableprotein±detergent or protein±lipid±detergent complexes forcrystallization can be a daunting task.Both the concentration and physical properties of thedetergent are important factors that affect the solubilization ofmembrane proteins and thus ultimately their crystallization(Le Maire et al.,2000).Suf®cient detergent must be present to®rst remove the protein from its membrane environment andthen to prevent the formation of non-speci®c protein±proteinaggregates or precipitates.Excessive detergent,however,canlead to both protein denaturation and the formation ofprotein-free micelles which may interfere with crystal forma-tion.The size of the detergent belt surrounding a membrane protein,which depends on the physical properties of the detergent,can also hinder the formation of protein±protein contacts in a growing crystal (Pebay-Peyroula et al.,1995;Roth et al.,1989).Furthermore,detergent phase phenomena,which are highly dependent on detergent concentration,may have important implications in crystal nucleation (Hitscherich et al.,2000;Loll et al.,2001).Although membrane proteins are likely to be most stable in the presence of minimal detergent,each protein is likely to have a select detergent and detergent concentration range under which crystallization is favourable.The level of endogenous lipid in a solubilized membrane-protein sample can also in¯uence the structural integrity and thus the crystallizability of a protein.Some proteins,such as the light-harvesting complex II,crystallize in the presence of a number of speci®cally bound lipids,whereas others,such as the porins,only crystallize in minimal lipid (Garavito &Rosenbusch,1986;Kuhlbrandt,1988).Excess lipid can form protein-free lipid/detergent micelles that interfere with crystal growth and may also increase the effective size of the deter-gent belt surrounding the protein's transmembrane domain,thus making crystal contacts sterically unfavourable.As with detergents,membrane-protein crystallization is likely to be optimal under a select range of lipid:protein ratios.An initial step in the crystallization of a membrane protein requires an understanding of how the lipid:protein and detergent:protein ratios in¯uence both the structural stability and solubility of the protein.Understanding these correla-tions,however,is hampered because there are no simple rapid methods available for assessing the levels of lipid and deter-gent in crystallization solutions.Here,we report on the use of Fourier-transform infrared (FTIR)spectroscopy to monitor lipid:protein ratios and detergent concentrations in membrane-protein crystallization solutions.We have used a commercially available single-bounce diamond-attenuated total re¯ectance accessory to rapidly record spectra from detergent-solubilized membrane-protein solutions using volumes as low as 5±10m l per sample.This approach can be used to quickly and accurately assess lipid:protein ratios and detergent concentrations,as well as to give an indication of protein structural integrity at all stages of the crystallization process.2.Materials and methods2.1.FTIRSpectra were acquired using a single-re¯ection attenuated total re¯ectance (ATR)apparatus with a diamond internal re¯ection element (Specac,Kent,England or ASi/SensIR,Warrington,England).The ATR apparatus was installed in either a BioRad FTS-40or FTS-575c FTIR spectrometer (Randolph,MA,USA).Both spectrometers were equipped with a deuterated tryglycine sulfate (DTGS)detector and were purged with dry air (dew point 373K)from a Balston (Haverhill,MA,USA)air dryer to minimize spectral contri-butions from atmospheric water vapour.The temperature at the surface of the diamond IRE was 295±298K.All ®gures were prepared with GPLOTC (NRC,Ottawa,ON,Canada)and Microsoft Of®ce 97(Microsoft).2.2.Lipid±protein standard curveStandard solutions with different ratios of 1-palmitoyl-2-oleoyl-sn -glycero-3-phosphocholine (POPC;Avanti Polar Lipids,Alabaster,AL,USA)to lysozyme (Sigma,Oakville,ON,Canada)were prepared in 100m M NaCl,10m MTris±Figure 1(a )Dry FTIR spectra of lysozyme and 1-palmitoyl-2-oleoyl-sn -glycero-3-phosphocholine (POPC)at different lipid:protein ratios.The lipid:protein ratio (mol:mol)for a 300kDa protein is shown to the right of each spectrum.The shading denotes the areas for both lipid and protein that were integrated to calculate the standard curve.(b )Lipid±protein standard curve calculated from the spectra in (a ).HCl pH7.5,0.1m M EDTA and0.02%(w/v)NaN3in H2O.The ®nal concentration of lysozyme in each standard was 30mg mlÀ1(BioRad protein assay,BioRad,Mississauga,ON, Canada).After thorough vortexing,a10m l drop of each standard solution was placed on the diamond internal re¯ec-tion element and dried completely with a stream of N2gas(the absorption of1H2O at3500cmÀ1was monitored to ensure complete evaporation).512scans at4wavenumber resolution were then collected and co-added.For each FTIR spectrum, the area under both the lipid ester carbonyl(1710±1765cmÀ1) and the protein amide I(1580±1710cmÀ1)bands were deter-mined by drawing a line between the minima on either side of each band and then integrating the area between the line and the spectrum using the data-analysis software GRAMS32 (Galactic Industries,Salem,NH,USA).The areas used in the integration procedure are denoted by the shaded regions in Fig.1(a).Lipid:protein(mol:mol)ratios were calculated from the relative weights of lipid and protein in each solution assuming a M r of760.1for POPC and a MW of300kDa for the protein. The latter is justi®ed because the intensity of the amide I band is proportional to the number of peptide C O functional groups,regardless of the molecular weight of the protein.A MW of300kDa is relevant to studies of the nicotinic acetyl-choline receptor(nAChR;see below).2.3.Detergent standardsAll detergent standards were made in10m M Tris±HCl 1H2O pH7.5.The n-octyl- -d-glucoside( -OG),N-dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate(Zwittergent 3-12)and cholate were from Sigma(Oakville,ON,Canada), while the n-decyl- -d-maltopyranoside(C10M)and octa-ethylene glycol monotridecyl ether(C12E8)were from Calbiochem(La Jolla,CA,USA).For the octylglucoside standard curve,a10m l drop of each standard was placed on the surface of the diamond ATR.512 scans at4wavenumber resolution were co-added for each spectrum,which took approximately10.5min using a DTGS detector.This length of time is ideal in that the drop does not dry out appreciably during spectral acquisition.The number of scans is suf®cient to obtain a very high signal-to-noise ratio. Comparable spectra have also been recorded with a mercury cadmium telluride(MCT)detector,which acquires512scans in about1.5min.Solvent(10m M Tris±HCl1H2O pH7.5) subtraction was performed with GRAMS32software so that the region encompassing the detergent bands approximated a ¯at baseline.The area under the spectra corresponding to the detergent bands(947±1187cmÀ1)was integrated(GRAMS 32)and plotted against the known octylglucoside concentra-tion(Fig.3).2.4.Protein secondary structure10m l of10,30and60mg mlÀ1lysozyme(Sigma,Oakville, ON,Canada)in100m M NaCl,10m M Tris pH7.5,0.1m M EDTA and0.02%(w/v)NaN3in1H2O was placed on the diamond ATR surface and512scans were acquired at4wavenumber resolution.For the denatured sample,lysozyme was incubated at373K for20min prior to spectral acquisition. Aqueous buffer and residual H2O vapour was subtracted using GRAMS32software(Reid et al.,1996).2.5.Ultrafiltration experimentThe nicotinic acetylcholine receptor was af®nity puri®ed as described elsewhere(daCosta et al.,2002),except that it was eluted in cholate elution buffer.The eluate was pooled and concentrated at1000g using a100kDa molecular-weight cutoff(MWCO)concentrator(Millipore,Ottawa,ON, Canada).Aliquots were removed at5min intervals and the nAChR concentration was determined by the BCA protein assay(Pierce).Cholate concentration was determined using FTIR by integrating cholate spectral features(992±1135cmÀ1) and comparison with a cholate standard curve(not shown).3.Results3.1.FTIR data-acquisition accessoriesOur primary goal was to establish a method for measuring both lipid:protein ratios and detergent concentrations in solutions containing detergent-solubilized integral membrane proteins.FTIR spectroscopy,which is sensitive to bond vibrational frequencies,could be used to measure both para-meters(Goormaghtigh et al.,1990;Pistorius et al.,1994).FTIR can also be used to investigate protein secondary structure and could thus shed light on how lipid:protein ratios and detergent concentrations in¯uence protein structural stability(He et al., 1991).The problem,however,is that the accessories(either transmission or ATR)commonly used to acquire spectra from biological samples are not amenable to rapid screening of many small aliquots.We required a sampling accessory that allows rapid spectral acquisition from small aliquots at all stages of our sample preparation.We tested the utility of a diamond ATR microsampling accessory for acquiring spectra from detergent-solubilized membrane-protein samples(Figs.1,2,3and4).The advan-tages of this ATR accessory are the ease of sample preparation and the small sample requirements.5±10m l of solution are simply placed on the surface of the ATR accessory and spectra are acquired.The total time for sample preparation and spectral acquisition can be less than1min,although longer times were used here to increase the number of scans and thus obtain a higher signal-to-noise ratio.In addition,the diamond ATR crystal is easily cleaned for repeated spectral analyses.3.2.Lipid:protein ratiosThe utility of the ATR accessory for assessing lipid:protein ratios is demonstrated in Fig.1.Spectra recorded from dried solutions(see x2)containing a constant concentration of the protein lysozyme and increasing levels of the lipid POPC exhibit two main infrared vibrations in the1760±1550cmÀ1 region(Fig.1a).The broad amide I band between1600and 1700cmÀ1arises primarily from the C O stretching vibration of the polypeptide backbone,whereas the relatively narrowband between1700and1760cmÀ1arises from the C O stretching vibration of lipid ester carbonyl groups(Jackson& Mantsch,1995;Mendelsohn&Mantsch,1986).The relative area of the lipid C O and amide I band is directly related to the lipid:protein ratio as shown in the standard curve(Fig.1b). Note that the molar lipid:protein ratio has been calculated for a300kDa protein(i.e.nAChR).As seen in both Figs.1(a)and 1(b),the technique can accurately detect lipid:protein ratios down to roughly®ve molecules of lipid per molecule of 300kDa protein.3.3.Detergent concentrationThe applicability of the diamond ATR accessory for measuring detergent concentrations in solubilized membrane-protein samples is illustrated in Figs.2and3.Five repre-sentative spectra of detergents commonly used in membrane-protein puri®cation and crystallization are compared with the absorption spectra of DPPC and lysozyme in Figs.2(a)±2(e).Each detergent exhibits spectral features in the1200±900cmÀ1region that do not overlap with the absorption bands of proteins(Fig.2g).Although lipid does absorb in the1200±900cmÀ1region(Fig.2f),the spectral contributions of lipids are negligible at the lipid:protein ratios normally found in our detergent solubilized membrane-protein samples(usually less than30:1mol:mol lipid:protein). In cases with very high lipid and very low detergent,the contributions of lipid can be scaled and subtracted from the spectra in order to quantify the intensities of the detergent bands(notshown).Figure2Comparison of1H2O buffer-subtracted FTIR spectra of various detergents with spectra of lipids and protein.(a)n-Octyl- -d-gluco-pyranoside( -OG),(b)n-decyl- -d-maltopyranoside(C10M),(c)octa-ethylene glycol monotridecyl ether(C12E8),(d)Zwittergent3-12,(e) cholic acid.Spectrum(f)is a dry spectrum of the phospholipid1,2-dipalmitoyl-sn-glycero-3-phosphocholine(DPPC)and spectrum(g)is an 1H2O-subtracted spectrum of the proteinlysozyme.Figure3(a)Selected aqueous unsubtracted FTIR spectra of various n-octyl- -d-glucoside standards(top trace,100m M n-octyl- -d-glucoside;bottom trace,10m M Tris±HCl pH7.5.(b)Aqueous buffer-subtracted FTIR spectra of n-octyl- -d-glucopyranoside standards(baseline-corrected between1187and947cmÀ1).The concentration of n-octyl- -d-glucopyranoside in each standard is(from top to bottom):200,100,50, 25,12.5and6.25m M.(c)n-Octyl- -d-glucopyranoside standard curve calculated using the spectra in(b).Spectra recorded from solutions with increasing concen-trations of the detergent n-octyl- -d-glucoside are presented in Figs.3(a)and3(b).Fig.3(a)shows the intensity of the n-octyl- -d-glucoside peaks relative to the solvent1H2O bending vibration(1640cmÀ1)before the buffer is subtracted. Fig.3(b)shows the buffer-subtracted and baseline-corrected spectra used to calculate the standard curve(Fig.3c).The area of the detergent vibrations in the1200±950cmÀ1region correlates in a linear fashion with the concentration of the detergent(Fig.3c),showing that the infrared technique is a viable approach for measuring detergent concentrations in aqueous solutions.Note that accurate spectra of this and other detergents have been recorded to well below their critical micellar concentrations(for octylglucoside this is$19±25m M, but for dodecylmaltoside the CMC is only0.18m M;Le Maire et al.,2000).In fact,accurate infrared spectra have been obtained at detergent concentrations as low as0.08m M(data not shown).We have found that our concentrated detergent-solubilized membrane-protein samples often exhibit detergent concentrations in the range10±50m M,which is a highly accurate concentration range for spectral analysis.It is also important to note that both the shape of the detergent bands and the linearity of their absorption inten-sities with increasing detergent concentration are unaffected by the CMC.This shows that association of n-octyl- -d-glucoside into micelles does not greatly in¯uence either the shape or intensity of the infrared absorption bands.This result is expected as the absorption bands result from fundamental infrared vibrations,the intensities of which are not dramati-cally in¯uenced by environmental factors(for example,the infrared absorption bands of acetylcholine are not dramati-cally changed upon binding to the nAChR even though acetylcholine binds tightly with a nanomolar af®nity(Baen-ziger et al.,1993;other unpublished observations).In addition, the head-group vibrations should have similar hydration states in both the monomeric and micellar forms.For similar reasons,detergent head-group vibrational bands should not be in¯uenced strongly by the formation of protein±detergent complexes.In support of this assertion,it has been shown that the rate of removal of detergent by dialysis in solubilized N+/K+-ATPase samples is equivalent whether monitored using FTIR or radiolabelling techniques(Pistorius et al.,1994).3.4.Protein secondary structureThe utility of the diamond ATR accessory for monitoring protein secondary structure was assessed by recording spectra of lysozyme in1H2O.The main dif®culty in such an analysis is that the amide I band,which is the vibration whose shape is characteristic of protein secondary structure,overlaps with a strong1H2O vibration in the1600±1700cmÀ1region(see Fig.4a).Analysis of the protein amide I band shape thus requires subtraction of the overlapping1H2O vibration. Fig.4shows spectra recorded from solutions containing10, 30and60mg mlÀ1concentrations of lysozyme(spectra ii,iii and iv).In each case,the amide I band shape achieved after subtraction of the overlapping1H2O vibration(Fig.4b)is similar to that obtained in a spectrum of lysozyme dried on the ATR accessory(Fig.4b,spectrum i).Speci®cally,each amide I band exhibits an intense maximum near1655cmÀ1,char-acteristic of -helical secondary structure,and less intense shoulders near1630and1670cmÀ1,characteristic of -sheet (Jackson&Mantsch,1995).As expected,all four spectra are indicative of a predominantly -helical protein with substan-tial -sheet.In contrast,the amide I band shapes differ substantially from that observed in a spectrum recorded from lysozyme after thermal denaturation(Fig.4,spectrum v).Upon dena-turation,the amide I band exhibits an increase in intensity at both1620and1680cmÀ1,features that are observed in the spectra of numerous denatured proteins(Methot&Baen-ziger,1998;Young et al.,1995).Similar,although less pronounced,changes in amide I band shape have also been detected in spectra of lysozyme and the nicotinic acetylcholine receptor(nAChR)recorded in the presence of high concen-trations of detergent(data not shown),although subtle changes in the amide I band shape can be dif®cult to detect owing to the subjectivity involved in the subtraction of the overlapping water vibration.We have found that FTIR can provide a qualitative estimate of the structural stability of a membrane protein in the presence of detergent.A more de®nitive analysis can be performed by recording spectra in 2H2O buffer,as2H2O does not exhibit vibrations overlapping the1600±1700cmÀ1region(He et al.,1991).In addition, spectra can be obtained after drying the sample on the ATR surface to eliminate the1H2O vibrations in the spectra.It should be noted,however,that drying concentrates theFigure4(a)Unsubtracted aqueous FTIR spectra of lysozyme.(b)Spectra of lysozyme.Spectrum(i),dry lysozyme.Spectra(ii),(iii)and(iv)are1H2O-subtracted spectra of10,30and60mg mlÀ1lysozyme.Spectrum(v)is an1H2O-subtracted spectrum of thermally denatured lysozyme (10mg mlÀ1).The spectra in(b)have been scaled relative to their amide I band to facilitate band-shape comparison.detergent in the sample,which could result in protein de-naturation.3.5.Changes in detergent levels during sample manipulationsTo demonstrate the utility of the ATR technique for monitoring detergent levels during the preparation of a membrane-protein stock solution that is suitable for crystal-lization trials,we examined the changes in detergent levels that occur during concentration of af®nity-puri®ed nAChR.The nAChR was ®rst solubilized from its native membranes and af®nity puri®ed in the presence of the detergent cholate.The cholate-solubilized nAChR was then concentrated by ultra®ltration in an Amicon protein concentrator (100kDa MWCO).Protein assays show that there is a very slow increase in protein concentration during the ®rst 35min of the spin,but thereafter the protein concentration increases at a dramatic rate.In contrast,the detergent concentration increases only slightly during the ®rst 50min of the spin (Fig.5).We believe that the lag time between the increases in detergent and protein concentration may be because of the fact that excess protein-free detergent micelles exist in solution and initially spin through the 100kDa MWCO Amicon ®lters.When the detergent is no longer in excess,it concentrates at the same rate as the protein because they are tightly associated.Using our FTIR techniques,we have found that the initial lipid:protein ratio in our nAChR samples can in¯uence the degree to which the detergent concentrates during protein concentration.This may occur because excess lipid forms protein free lipid±detergent mixed micelles that may be too large to spin through the 100kDa MWCO ®lters.In addition,properties of the detergent (i.e.micellar size)as well as the size of the ®lter pores may in¯uence how much the detergent concentrates.With ultra®ltration devices that have a MWCO that is large enough to allow the free passage of detergent micelles,the concentration of detergent monomersand micelles stays the same over the course of a typical concentration experiment,while the ratio of micelles and monomers to protein±detergent complexes (PDCs)decreases (Fig.6).Therefore,it is best to minimize the initial amount of excess detergent in a solubilized membrane-protein sample before ultra®ltration.4.DiscussionThe goal of this work was to develop a rapid and effective spectroscopic method for monitoring lipid:protein ratios and detergent concentrations in detergent-solubilized membrane protein samples.The rationale for developing this technique stems from the fact that every membrane protein likely has a limited range of both lipid:protein and detergent:protein ratios where the protein remains both structurally intact and soluble as a monomer in solution.In order to prepare solubilized membrane-protein samples that are ideal for crystallization,one must establish how lipid:protein and detergent:protein ratios in¯uence both stability and solubility.To develop effective puri®cation protocols,it is important to know how common sample manipulations,such as protein dialysis and concentration etc.in¯uence lipid:protein and detergent:protein ratios.The ability to assess lipid:protein and detergent:protein ratios in ®nal protein stock solutions is also advantageous to ensure reproducibility and aid in the inter-pretation of crystallizationscreens.Figure 5A comparison of how detergent and protein concentration change during the concentration of cholate-solubilized nAChR by ultra®ltration.Solid circles correspond to [nAChR].Open circles correspond to[cholate].Figure 6Conceptual depiction of how detergent:protein ratios vary with protein concentration during an ultra®ltration experiment.At the start of the experiment,there is a low protein concentration and excess detergent is present as protein-free micelles.If the molecular-weight cutoff of the protein concentrator is large,the micelles spin through the ®lter of the concentrator and do not concentrate during the experiment.Although the absolute concentration of micelles and monomers does not change,their molar ratio relative to protein±detergent complexes decreases.Therefore,the ®nal ratio of protein-free detergent micelles and monomers to protein±detergent complexes depends on both the starting concentration of the detergent and the ®nal concentration of protein.Initial detergent concentrations close to the critical micellar concentra-tion of the detergent are likely to be ideal.We show here that the diamond ATR sampling accessory can be used to record FTIR spectra from10m l aliquots of solution.These FTIR spectra can be analyzed to determine both the lipid:protein ratio and the detergent concentration in a detergent-solubilized membrane-protein sample.The lipid:protein ratios are accurate down to a level of®ve mole-cules of lipid per molecule of300kDa protein.The detergent concentrations are accurate to well below the CMCs of common detergents used in crystallization trials.The FTIR spectra can also be used to qualitatively assess the effects of detergent on protein structural stability.The advantages of this FTIR approach include its rapidity and accuracy.Multiple small aliquots can be analyzed in a short period of time.In contrast,using thin-layer chromato-graphy to measure lipid:protein ratios is qualitative(Garavito &Picot,1990)and the use of radiolabelled detergents to measure detergent concentrations(Le Maire et al.,1983)is a time-consuming and expensive proposition.The ability to rapidly measure both lipid:protein and detergent:protein ratios should aid in the rapid development of protocols for the stable solubilization and puri®cation of any membrane protein and will thus help open the bottleneck in membrane-protein 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Acta Cryst. (2013). B 69, 556–562

electronic reprintActa Crystallographica Section BStructural Science,Crystal Engineeringand MaterialsISSN2052-5192Applicability study of the structure-factor phase method for determining the polarity of binary semiconductorsJiefeng Cao,Chao Guo and Huamin ZouActa Cryst.(2013).B69,556–562Copyright c International Union of CrystallographyAuthor(s)of this paper may load this reprint on their own web site or institutional repository provided thatthis cover page is retained.Republication of this article or its storage in electronic databases other than asspeciﬁed above is not permitted without prior permission in writing from the IUCr.For further information see /services/authorrights.htmlActa Crystallographica Section B:Structural Science,Crystal Engineering and Materialspublishes scientiﬁc articles related to the structural science of compounds and materialsin the widest sense.Knowledge of the arrangements of atoms,including their temporalvariations and dependencies on temperature and pressure,is often the key to understand-ing physical and chemical phenomena and is crucial for the design of new materialsand supramolecular devices.Acta Crystallographica B is the forum for the publicationof such contributions.Scientiﬁc developments based on experimental studies as well asthose based on theoretical approaches,including crystal-structure prediction,structure–property relations and the use of databases of crystal structures,are published. Crystallography Journals Online is available from Acta Cryst.(2013).B69,556–562Cao,Guo and Zou·Polarity of binary semiconductorsresearch papers556doi:10.1107/S2052519213028881Acta Cryst.(2013).B 69,556–562Acta Crystallographica Section BStructural Science,Crystal Engineering and MaterialsISSN 2052-5192Applicability study of the structure-factor phase method for determining the polarity of binary semiconductorsJiefeng Cao,a *Chao Guo b and Huamin Zou baShanghai Synchrotron Radiation Facility,Shanghai Institute of Applied Physics,Chinese Academy of Sciences,Shanghai 201800,People’s Republic of China,and b Department of Physics and Centre for Electron Microscopy,Wuhan University,Wuhan 430072,People’s Republic of ChinaCorrespondence e-mail:caojiefeng@#2013International Union of CrystallographyThe structure-factor phase method of convergent-beam electron diffraction (CBED)has been widely applied as an effective tool in determining the polarity of binary compound materials,for example,the typical sphalerite material,GaAs.However,its validity on other polar materials is still unknown.In this paper we extensively investigated its potential applicability onto 11AB -type semiconductors by dynamical simulations of CBED.Two key factors during the simulation,the difference between A and B atomic numbers and the sample thickness,are discussed in detail.It was found that this method is efﬁcient to determine the polarity for a sphalerite structure under certain conditions,and,reversely,limited to determine the polarity for a wurtzite structure even though it is very similar to the sphalerite structure.Received 15May 2013Accepted 21October 20131.IntroductionThe crystal structures of some binary semiconductors,for example,sphalerite and wurtzite,lack a center of inversion symmetry and thus possess a polar structure.This polarity feature usually gives rise to many unique physical and chemical properties,such as etching rate (Jasinski et al.,2008),crystal growth (Kasu &Kobayashi,1997),surface morphology,impurity incorporation (Sumiya et al.,2000)and the resulting anisotropies.However,it is currently not easy to determine the crystal polarity for the polar binary semiconductors.Several experimental techniques based on chemical etching (Muto et al.,2005),X-ray anomalous dispersion (Tampo et al.,2006;Horning &Goldenberg,1989;Stevenson et al.,1989),standing wave methods (Kazimirov et al.,1998),and electron microscopy (Marthinsen et al.,1997;Mitate et al.,2002,2005;Wu et al.,2003)etc.have been used for this purpose.Among them,one of the electron-microscopy based methods,the structure-factor phase method in convergent-beam electron diffraction (CBED)developed by Taftøand Spence,has been studied and proved to be relatively simple and effective in the polarity determination of sphalerite GaAs (Taftø&Spence,1982).Furthermore,Ja¨ger et al.(2002)and Spiecker (2002)extended this method to the large-angle convergent-beam electron diffraction (LACBED)method and the bend contours method in the image mode of TEM,respectively.These authors have successfully determined polarities of the sphalerite GaAs,GaP and InP of III–V binary compounds.Whether other III–V or II–VI binary compounds such as InN,CdS,ZnSe etc.can be inspected by this method is still unknown.The wurtzite structure,which many binary compounds also share,is quite similar to the sphalerite structure (Wyckoff,1963).The only difference is that the fourth atomic layer is stacked differently.As seen in Fig.1,the bond between atomselectronic reprintof the third and fourth layers in sphalerite (Figs.1a and c )is rotated 60 relative to that in wurtzite (Figs.1b and d ).Since there have been several successful studies on the polarity of sphalerites via the zone-axis CBED method,it was natural for us to test the applicability of this method to wurtzites.In the present paper,the CBED patterns for the polarity determination of 11binary compounds are studied by dyna-mical simulation.The applicability of the structure-factor phase method to both sphalerite and wurtzite structures are investigated.The dependence of the method upon the zone-axis direction,atomic number difference between A -site and B -site atoms,and the inﬂuences of sample thickness,are all analyzed in detail.We hope that the results presented here will guide the experimental researches and provide them an optimized start point.2.SimulationsThe CBED pattern simulation was carried out based on the Bloch wave theory (Zuo et al.,1989),which has been veriﬁed as being robust enough to produce a good approximation to real experimental data.To check the structure-factor phase method,CBED patterns with hkl and hkl under Bragg conditions were interpreted with JEMS software (Stadelmann,2004).All the simulations were under an accelerating voltage of 300KV and a Debye–Waller factor of 0.005;approximately 130beams were included in the calculations.The chosen hkl reﬂection must be polarity-related so that the polarity can bedetermined after Æ002Bragg conditions are compared for sphalerite and wurtzite structure (note:all the indices refer-ring to wurtzite are in the hexagonal coordinate system).The sphalerite structure has a cubic unit cell with the space group F 43m ,in which the A atoms are located at 4a (0,0,0)and B at 4c (14;14;14),respectively.Analogously,the wurtzite structure has a hexagonal unit cell,with the space groupP 63mc ,in which A atoms are located at (13;23;0)and (23;13;12),Bat (13;23;u )and (23;13;12þu ),where u ’3=8.The inspected binary semiconductors are AlN,InN,GaN,AlP ,AlAs,GaP ,GaAs,CdS,ZnS,ZnSe and ZnTe,whose total energies have been studied by Yeh et al.(1992)with a ﬁrst-principle calcu-lation using a local-density approximation.In their work the lattice parameters of each compound were optimized to reach a minimum total energy.The reﬁned lattice parameters and the parameter u of the sphalerite and wurtzite structures are employed in our work,as listed in Table 1.The theoretical background of the structure-factor phase method for the polarity determination in sphalerite GaAs can be interpreted as follows (Taftø&Spence,1982).The contrasts of some crosses in the Æ002Bragg line are opposite due to either constructive or destructive interferences,where the crosses are odd-index hkl reﬂections,for example 717and 715.This type of interference depends on the relative phaseresearch papersActa Cryst.(2013).B 69,556–562Cao,Guo and ZouPolarity of binary semiconductors557Figure 1Comparison of the sphalerite and wurtzite structures in a lattice unit;(a )and (b )show the similarity of the two structures,and also their difference in bonding between third and fourth atom layers (layer sequence is labeled by numbers);(c )and (d )give the top view of the two structures,respectively,showing that the fourth layer atoms in wurtzite unit are rotated 60 compared with those insphalerite.Figure 2Comparison of a series of simulated CBED patterns of sphalerite GaAs along various zone axes.The simulated thicknesses are all 200nm.The prominent difference is the opposite contrast of higher-order Laue zone (HOLZ)reﬂections in Æð002Þdisks.electronic reprintbetween the directly scattered wave (000!002)and the second scattered wave (000!hkl !002).As we know,under the thin-crystal approximation,the phase change of multiple scattering can be written as!¼Àn 2þX ni ¼1’½F ðÁg i Þ ;ð1Þwhere Ág i is the i th scattering vector from the g i À1to the g i reﬂection,’½F ðÁg i Þ is the phase of the corresponding struc-ture factor.Therefore,the phase changes in the scattering processes (000!002)and (000!hkl !002)are!1¼À2þ’½F ðg 002Þð2Þand!2¼À þ’½F ðg hkl Þ þ’½F ðg 0Àh ;0Àk ;2Àl Þ ;ð3Þrespectively.As seen in Fig.2,the cross of 717and 715weak reﬂections interferes with the strong ð002Þreﬂection,while 717and 715interfere with the ð002Þreﬂection.Taking the opposite 717and 717reﬂections for example,according to equations (2)and (3),the phase changes in the ð002Þdisk areresearch papers558Cao,Guo and ZouPolarity of binary semiconductorsActa Cryst.(2013).B 69,556–562Figure 3Simulated CBED patterns of 11binary semiconductors of sphalerite structure near the ½350 zone axis with a uniform thickness of 200nm.The Æð002Þdiffraction disks of each compound are emphasized and compared here.The arrangement of compounds is in an increasing sequence of the difference ÁZ between A and B atomic numbers,which are labeled on the right.Table 1The lattice parameters of the sphalerite and wurtzite phases used inCBED simulations.Sphalerite Wurtzite a (A˚)a (A )c (A )u GaAs5.654 3.9126.4410.374AlP 5.421 3.826 6.2860.375ZnSe 5.618 3.974 6.5060.375AlN 4.365 3.099 4.9970.381ZnS 5.345 3.777 6.1880.375GaP 5.328 3.759 6.1740.374AlAs 5.620 3.979 6.4970.376ZnTe 6.045 4.273 6.9890.375GaN 4.364 3.095 5.0000.378CdS 5.811 4.121 6.6820.377InN4.9833.5365.7090.380electronic reprint!0021¼À 2þ’½F ðg 002Þ ¼À 2þ ¼þ2ð4Þand !0022¼À þ’½F ðg 717Þ þ’½F ðg Þ ’À þ 4þ 4¼À12;ð5Þwhile the phase changes in the ð002Þdisk are!0021¼À 2þ’½F ðg Þ ¼À 2þ ¼þ2ð6Þand!0022¼À þ’½F ðg 717Þ þ’½F ðg Þ ’À À4À 4¼À32:ð7ÞThus,it is clear that the two waves in the ð002Þdisk interfere destructively,while in the opposite ð002Þdisk the interference is constructive,which is demonstrated by the darker and brighter contrast,respectively.So,the ð002Þand ð002Þdisks are distinguished clearly,and the polarity is deﬁnitely determined.3.Results and discussionFig.2shows a series of simulated CBED patterns of sphalerite GaAs with Æð002ÞBragg diffraction for comparison.The selected zone axes for testing are near ½160 ,½140 ,½250 ,½350 and ½450 .It is clearly seen that the crosses in the opposite reﬂection disks from the same zone axes show completely opposite contrast,for example 717and 717in Æð002Þdiffraction disks from the zone axis [160](the top row in Fig.2).Therefore,based on our statistical analyses on different zone axes,the polarity of sphalerite GaAs can be well deter-mined by the calculation of the corresponding structure-factor phase.The method has been proven to be appropriate to the polarity determination of sphalerite GaAs,which leads to a further question:how about other binary semiconductors?In Fig.3the simulated CBED patterns of 11sphalerite compounds near the ½350 zone axis are displayed.The ½350 zone axis is chosen because it is far from both low-index ½110 and ½010 .Notice that the atomic number differences ÁZ ¼Z A ÀZ Bare labeled beside each compound.The patterns are arranged in an incremental ÁZ sequence.It is found that not all CBED couples contain crosses with an opposite contrast.For the compounds,whose ÁZ are lower than 14,some crosses in Æð002Þdisks are with the opposite contrast.While,for compounds with ÁZ larger than 14the contrast differences between all crosses in Æð002Þdisks are quite small,so that it is hard to distinguish between the two disks.That is,the larger the difference in atomic numbers of A and B (ÁZ ),the harder the determination of the polarity by this method.The interpretation is as follows.For odd-index reﬂectionsF hkl¼4f A exp ½2 i ð0þ0þ0Þ þ4f B exp 2 ih þk þl4!;ð8Þwhere f A and f B are the atomic scattering factors of A -site andB -site atom species.The phase of hkl reﬂections (since h ,k ,l are all odd-index,let h +k +l =2n +1)is’ðF hkl Þ¼arctanf B sin ½ðn þ12Þ f A þf B cos ½ðn þ12Þ &':ð9ÞWhen A and B atoms are close in atomic numbers,theiratomic scattering capabilities are also similar,i.e.f A ’f B .So’ðF hkl Þ’arctansin ½ðn þ12Þ 1þcos ½ðn þ12Þ &'¼Æ 4:ð10ÞFor Æð002ÞBragg reﬂections,’ðF Æ002Þ¼ .Therefore,we cansee from the example mentioned above that all these values make !1and !2of two waves different by approximately 0or ,resulting in constructive or destructive interference.However,if the difference ÁZ between A and B atoms is too large,meaning that the scattering capability of one atom ismuch larger than the other,’ðF hkl Þwill departfar from Æ 4,e.g.for most ’ðF hkl Þof InN,73<’ðF hkl Þ <82 .As a result,the interference due to the !1and !2phases will be neither distinctly constructive nor destructive.Consequently,theresearch papersActa Cryst.(2013).B 69,556–562Cao,Guo and ZouPolarity of binary semiconductors559Figure 4A series of simulated CBED patterns of sphalerite GaAs near the ½350 zone axis at various thicknesses from 125to 250nm.electronic reprintcontrast difference between the opposite odd-index crosses becomes unclear when ÁZ is too large.Thus,the method is no longer an accurate means to determine the polarity of the binary compounds such as two sphalerite structures,CdS and InN,which have a large difference between the atomic numbers of A -and B -site atom species.The inﬂuence of thickness to the method is also studied.Fig.4shows the simulated CBED patterns of sphalerite GaAs near ½350 with the thickness ranging from 125to 250nm.It is clear that crosses with opposite contrast exist in all of them,which means the polarity can be determined by the method within a large thickness range.The odd-index crosses become brighter with an increase in thickness due to the stronger dynamical effect.However,practically,if the thickness is too large,the absorption will greatly decrease the brightness,which in turn will weaken the contrast of the whole CBED pattern.Furthermore,the rule of phase changes will depart away from the thin-crystal approximation described in equation (1).Both will make the distinction harder.Therefore,it is better tochoose the sample with a thickness less than 250nm for the polarity determination using this method.As mentioned above,binary semiconductors belong to either wurtzite or sphalerite structure,which differ only in the fourth stacking layer.Thus,it may be expected that the method can be applied to the wurtzite too.Fig.5shows the simulated CBED patterns of the 11binary compounds with wurtzite structure.The selected zone axes are all near ½340 with Æð002Þunder Bragg conditions;the thicknesses are all 200nm.It is obviously seen that,for each pair,the weak reﬂections in the opposite diffraction disks are almost the same.For more detail,Fig.6shows the simulated CBED patterns of wurtzite GaAs and wurtzite CdS,with zone axes near [160],[140],[250],[350]and [450],respectively.It can be seen whether the zone axis is close to the low index as the crosses in the Æð002Þdiffraction disks are almost the same.In addition,as in Fig.5,it can be seen whether ÁZ is small (GaAs,ÁZ =2)or large (CdS,ÁZ =32);there are no distinct differences between the HOLZ lines in these two opposite disks.research papers560Cao,Guo and ZouPolarity of binary semiconductorsActa Cryst.(2013).B 69,556–562Figure 5Comparison of the simulated CBED patterns of 11wurtzite binary semiconductors with an emphasis on the Æð002Þdiffraction disks.The zone axes are all near ½340 ,and the thicknesses are 200nm;11binary compounds are arranged in an incremental ÁZ sequence.electronic reprintThis phenomenon can be interpreted as follows.The structure factor of wurtzite is expressed asF hkl ¼f A þf B exp ½2 i ðu Ál Þ ÈÉÁ&exp 2 i2h þk 3!þexp 2 i h þ2k 3þl2 !':ð11ÞIf h Àk ¼3n and l ¼2m (n and m are integers),equation(11)is simpliﬁed asF hkl ¼2f A þ2f B exp ½2 i ðu Ál Þ ’2f A þ2f B exp ð2 i Á38l Þð12Þ(u ’38,see Table 1).Take the reﬂections of 5414in the ð002Þdisk and 5414in the ð002Þdisk for example.There are!0021¼À2þ’½F ðg 002Þ ;ð13Þ!0022¼À þ’½F ðg 5;Þ þ’½F ðg 4;16Þ ’À þ’½F ðg 002Þ ;ð14Þand!0021¼À2þ’½F ðg 002Þ ;ð15Þ!0022¼À þ’½F ðg 5;14Þ þ’½F ðg 4;Þ ’À þ’½F ðg Þ :ð16Þ!0021’!0022À :ð17ÞThat is,the phase difference between two waves is approxi-mately =2,which is neither constructive nor destructive for both reﬂections.For other opposite crosses,it is found that the two waves in each pair have almost the same phase changes.Thus,the polarities of the semiconductors with wurtzite structure cannot be determined by the structure-factor phase method.However,in Fig.5between Æð002Þdisks,we ﬁnd that rocking curves are different.Furthermore,the differences become more and more obvious with increasing ÁZ between A and B atoms.This is in contrast to the case of sphalerite,in which rocking curves are always same.Fig.6also shows the same feature;for GaAs (ÁZ =2),it is difﬁcult to distinguish the difference between rocking curves in opposite Æð002Þdisks,but for CdS (ÁZ =32)the contrast difference is veryresearch papersActa Cryst.(2013).B 69,556–562Cao,Guo and ZouPolarity of binary semiconductors561Figure 6Comparison of a series of simulated CBED patterns of wurtzite GaAs and wurtzite CdS along various zone axes.The simulated thicknesses are all 200nm.electronic reprintobvious.The polarity of the wurtzite structure is related to the difference between the rocking curve under some zone axis, and opposite to the sphalerite structure,whose polarity is harder to distinguish whenÁZ is larger but the polarity of the wurtzite structure is easy to observe whenÁZ is larger. Further research is needed to verify this potential method.4.ConclusionThis paper describes the applicability of the structure-factor phase method applied to the polarity determination of common binary semiconductors by dynamical simulations of CBED.As reported here,some of these compounds with sphalerite structure can be determined well by this method.It is found that the large difference between the atomic numbers of A and B atomic species will adversely affect the validity of this method for compounds such as InN,CdS etc.,which are also fully interpreted by the kinematical calculation in this paper.The variation of specimen thickness may also affect the intensity distribution of the CBED pattern,but does not change the relative contrast of weak reﬂections in the normal range of the TEM specimen,so the method is applicable over a range of thicknesses.Finally,it is found that the polarities of the semiconductors with wurtzite structure cannot be deter-mined by comparing the HOLZ lines in opposite disks,but, under certain conditions,the polarity can be clearly revealed by the contrast difference of the rocking curve.This work is supportedﬁnancially by the National Natural Science Foundation of China(No.11104306).ReferencesHorning,R.D.&Goldenberg,B.L.(1989).Appl.Phys.Lett.55, 1721–1723.Ja¨ger,Ch.,Spiecker, E.,Morniroli,J.P.&Ja¨ger,W.(2002). 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Tampo,H.,Fons,P.,Yamada,A.,Kim,K.,Shibata,H.,Matsubara,K., Yoshikawa,H.,Kanie,H.&Niki,S.(2006).Phys.Status Solidi C,3, 1018–1021.Wu,F.,Craven,M.D.,Lim,S.&Speck,J.S.(2003).J.Appl.Phys.94, 942.Wyckoff,R.W.G.(1963).Crystal Structure,Vol. 1.New York: Interscience.Yeh,C.,Lu,Z.W.,Froyen,S.&Zunger,A.(1992).Phys.Rev.B,46, 10086–10097.Zuo,J.M.,Gjonnes,K.&Spence,J.C.H.(1989).J.Electron Microsc. Tech.12,29–55.research papers562Cao,Guo and Zou Polarity of binary semiconductors Acta Cryst.(2013).B69,556–562electronic reprint。

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Acta Crystallographica Section D Biological

Acta Crystallographica Section D Biological CrystallographyISSN0907-4449Crystallization and X-ray diffraction analysis of insect-cell-derived IL-22Ting Xu,a,b Naomi J.Logsdon a and Mark R.Walter a,b*a Center for Biophysical Sciences and Engineering,University of Alabama at Birmingham,Birmingham,AL35294,USA,andb Department of Microbiology,University of Alabama at Birmingham,Birmingham,AL35294,USACorrespondence e-mail:walter@#2004International Union of Crystallography Printed in Denmark±all rights reserved Interleukin-22is a potent mediator of cellular in¯ammatoryresponses.Crystals of interleukin-22expressed in Drosophilamelanogaster S2cells(IL-22Dm)have been grown from polyethyleneglycol solutions.To obtain crystals suitable for X-ray diffractionanalysis required the separation of different IL-22Dm glycosylationvariants and the inclusion of the detergent cetyltrimethylammoniumbromide(CTAB)in the crystallization experiments.The crystalsbelong to space group P21,with unit-cell parameters a=64.88,b=62.23,c=139.524AÊ, =91.35 ,and diffract X-rays to2.6AÊresolution.The crystallographic asymmetric unit contains sixIL-22Dm molecules,corresponding to a solvent content of approxi-mately49%.Received1March2004Accepted29April20041.IntroductionInterleukin-22(IL-22)is a recently identi®ed-helical cytokine produced by activated Tcells(Dumoutier,Louahed et al.,2000;Xie etal.,2000).The biological function of IL-22isstill being de®ned.However,several studiesshow that it plays an important role inin¯ammatory responses.In particular,IL-22has been shown to up-regulate the productionof early systemically circulated defenseproteins(acute phase proteins)such as serumamyloid A, 1-chymotrypsin and haptoglobinin liver cells(Dumoutier,Van Roost et al.,2000).IL-22also up-regulates gene expressionof pancreatitis-associated protein,PAP1,inacinar cells(Aggarwal et al.,2001)and inducesthe production of reactive oxygen species(ROS)in B-cells(Wei et al.,2003).IL-22biological responses are mediated through aheterodimeric receptor complex consisting ofthe cell-surface receptor chains IL-22R1andIL-10R2(Dumoutier,Louahed et al.,2000;Dumoutier,Van Roost et al.,2000;Kotenko etal.,2001;Xie et al.,2000).IL-22is a member of the class-2cytokinefamily,which includes IL-10,IL-19,IL-20,IL-24and IL-26(Fickenscher et al.,2002;Pestka et al.,2004;Walter,2002).Class-2cytokines share$25%sequence identity andhave a largely conserved IL-10footprintsequence(Walter&Nagabhushan,1995).Thecrystal structure of IL-22produced in Escher-ichia coli(IL-22Ec)has been determined(Nagem et al.,2002).IL-22Ec exists as an-helical monomer that is structurally similarto IL-10(Logsdon et al.,2002).However,incontrast to IL-10,IL-22expressed in eukary-otic cells is glycosylated at one or more of itsthree N-linked glycosylation sites[Asn-X-Ser/Thr(N X S/T),where X is any amino acid].TheIL-22Ec crystal structure reveals that the threeasparagines(Asn54,Asn68and Asn97)involved in N X S/T glycosylation sites arelocated on helix A,the AB loop and helix C ofthe structure.To test the role of glycosylation in receptorbinding,IL-22was expressed in Drosphilamelanogaster S2cells(IL-22Dm)that attachhexasaccharides to N X S/T glycosylation sites(Manneberg et al.,1994).Surface plasmonresonance(SPR)analysis reveals that a solubleextracellular fragment of the IL-10R2chainexhibits a tenfold increase in af®nity forIL-22Dm(K d=100m M)compared withIL-22Ec(K d91m M)or an insect-cell-expressed IL-22mutant(K d91m M)wherethe N X S/T sites have been destroyed bymutagenesis(N.J.Logsdon&M.R.Walter,unpublished results).Here,we report thecrystallization of IL-22Dm,which may lead toan understanding of the structural basis forN-linked carbohydrate in IL-10R2receptorrecognition.2.Materials and methods2.1.Expression and purificationRestriction enzymes were purchased fromNew England Biolabs.All PCR experimentswere performed using Pfu polymerase(Stra-tagene).An IL-22expression construct wascreated by amplifying IL-22cDNA fromthe plasmid hILTIF/pCEP4(Renauld).TheN-terminus of IL-22was modi®ed to code for asix-histidine af®nity tag followed by a factor Xaprotease site.The ampli®ed PCR product wascut and ligated into the pMT/V5-HisAActa Cryst.(2004).D60,1295±1298DOI:10.1107/S09074449040104921295expression plasmid(Invitrogen)to form pAHF-IL-22.Transfection and selection of D.melano-gaster S2cells with pAHF-IL-22and the hygromycin-resistance vector(pCpHYGRO) were performed as suggested by the manu-facturer(Invitrogen).Expression was induced at a cell density of5Â106cells mlÀ1 by the addition of200m M Cu2SO4(0.5m M ®nal concentration)and allowed to proceed for4d.Cells were removed by centrifuga-tion and the expression medium was dialyzed into buffer consisting of20m MTris±HCl pH7.9,0.5M NaCl(buffer A) containing5.0m M imidazole.1l dialyzed medium was subsequently applied onto a 10ml nickel-af®nity column(Novagen).The protein was extensively washed in buffer A containing20m M imidizole and subse-quently eluted with a1M imidizole step gradient.Eluted fractions containing IL-22Dm were dialyzed overnight into 20m M Tris±HCl pH8.0,1m M EDTA, 100m M NaCl and3m M CaCl2.The His tag was removed by overnight incubation of His-tagged IL-22Dm with factor Xa [1:50(w:w)].The resulting digestion mixture was diluted tenfold with20m M Tris±HCl pH8.0and loaded onto a1.6ml Poros20HQ column.Puri®ed IL-22Dm was collected in the¯owthrough and concentrated to 10mg mlÀ1using a Centriprep10(Amicon). Protein concentrations for all experiments were determined by UV absorbance at 280nm using a calculated40.1%value of0.24.2.2.Mass spectrometryNative and deglycosylated IL-22Dm samples were analyzed by MALDI±TOF mass spectrometry(MS)on a Voyager Elite mass spectrometer(Perseptive Biosystems) operating in postive mode.Samples were mixed in a1:10ratio with sinapinic acid dissolved in1:1acetonitrile:0.1%TFA. Enzymatic deglycosylation experiments on IL-22Dm were performed with PNGaseF (New England Biolabs)under native conditions.IL-22Dm samples(0.5mg mlÀ1) in20m M NaCl,20m M Tris±HCl pH8.0 were incubated overnight with dilutions of PNGaseF ranging from0±500times the supplier's recommended enzyme concen-tration required for complete cutting of denatured proteins.2.3.CrystallizationAll crystallization experiments employed the hanging-drop method.Crystallization drops consisted of1m l of IL-22Dm or IL-22Dm cation-exchange fractions at 10mg mlÀ1in20m M Tris±HCl pH8.0combined with1m l of a solution consistingof100m M trisodium citrate pH6.0,0.2Mammonium acetate,1.4m M CTAB and20%PEG4000.The drops were equilibrated at310K against a well solution consisting of0.1M trisodium citrate pH6.0,20%PEG4000.All buffers and precipitant solutionswere warmed to310K prior to setting up theexperiments.Despite numerous attempts atoptimization,the conditions describedyielded the highest quality crystals obtain-able for the heterogeneous IL-22Dm proteinand the cation-exchange fractions F6±F9described in x3.1(see Figs.1and2).3.Results and discussion3.1.Characterization of IL-22DmSDS±PAGE analysis of puri®ed IL-22Dmrevealed three bands between$16and$20kDa that are consistent with thepresence of N-linked glycosylation at eachof the three N X S/T sites(Fig.1,lane a).Tocon®rm this hypothesis,IL-22Dm wasenzymatically deglycosylated with PNGaseF,which cleaves the glycosydic bond andconverts the N-linked asparagine residueinto an aspartate.SDS±PAGE analysis of thePNGaseF-treated samples reveals fourprotein bands separated by$1kDa,corre-sponding to IL-22Dm species with three,two,one and no N-linked carbohydratespecies,respectively(Fig.1,lanes b±d).Tocon®rm this analysis,mass spectrometry wasperformed on puri®ed IL-22Dm(Fig.1,lanea)and PNGaseF-treated samples(Fig.1,lanes b±d).Mass-spectroscopic analysis ofpuri®ed IL-22Dm(Fig.1,lane a)identi®edsix peaks with molecular massess of19722.8(peak1),19575.2(peak2),18684.6(peak3),18832.9(peak4),17792.1(peak5)and16749.0(peak6).These same peaks wereobserved in different ratios in the IL-22Dmsample treated with0.06units of PNGaseF(Fig.1,lane b).Only peak6and an addi-tional peak with a mass of17639.2wereobserved in the IL-22Dm samples treatedwith6and300units of PNGaseF(Fig.1,lanes c and d).The147Da differencebetween peaks1and2and peaks3and4cannot be resolved by SDS±PAGE,resultingin the four gel bands observed in Fig.1,which correspond to the number of N-linkedglycans(0±3)attached to IL-22Dm variants.Using the expected weights of the carbo-hydrate moieties and the IL-22polypeptidechain without N-linked carbohydrate(16749Da),the glycosylation state ofIL-22Dm was further de®ned(Table1).Previous characterization of insect-cellglycosylation has shown the most commonN-linked glycan is a hexasaccharide with amolecular weight of1039Da,which consistsof two N-acetyl glucosamines(GlcNAc,203Da),three mannose residues(Man,Figure1SDS±PAGE gel of IL-22Dm treated with PNGaseF.Lanes a±d correspond to IL-22Dm protein treatedwith0(a),0.06(b),6(c)and300(d)units ofPNGaseF.Gel bands are labelled according to thenumber of N-linked glycans attached to IL-22.Theband at$35kDa in lane d corresponds toPNGaseF.Figure2SDS±PAGE gel of cation-exchange-puri®ed IL-22Dm glycosylation ne S corresponds tothe IL-22Dm starting nes F6±F9corre-spond to IL-22Dm cation-exchange fractions6±9.Gelbands are labelled according to the number of N-linked glycans attached to IL-22.Table1IL-22Dm glycosylation variants identi®ed by MALDI±TOF MS.The peak number corresponds to the qualitative estimated abundance(determined by SDS±PAGE and MS)of the variant,with1being the most abundant.MassPeak No.IL-22Dm glycosylation variant No.glycans Observed Predicted 1IL-22+2-(GlcNAc2Man3Fuc)-1-(GlcNAc2Man3)319722.8197192IL-22+1-(GlcNAc2Man3Fuc)-2-(GlcNAc2Man3)319575.2195723IL-22+1-(GlcNAc2Man3Fuc)-1-(GlcNAc2Man3)218684.6186804IL-22+2-(GlcNAc2Man3Fuc)218832.9188275IL-22+1-(GlcNAc2Man3Fuc)117792.1177886IL-22016749.0167491296Xu et al. Insect-cell-derived IL-22Acta Cryst.(2004).D60,1295±1298Acta Cryst.(2004).D 60,1295±1298Xu et al.Insect-cell-derived IL-221297162Da)and one fucose moiety (Fuc,147Da)(Manneberg et al.,1994).Analysis of the MS data reveals that heterogeneity in the glycans attached to IL-22Dm mostly arises from the presence or absence of a fucose moiety.For example,IL-22Dm variants with three glycans attached to the N X S/T sites (peak 1and 2)contain two hexasaccharides (GlcNAc 2Man 3Fuc)and one pentasaccharide (GlcNAc 2Man 3)or one hexasaccharide and two pentasaccharides (Table 1).The combination of SDS±PAGE and MS data clearly show that IL-22Dm glycosylation variants containing three or two glycans (peaks 1±4)are the predominant forms of IL-22expressed in D.melanogaster S2cells.Although our studies clearly de®ne the number and type of glycans attached to IL-22Dm,we cannot identify which glycan is attached at a speci®c N X S/T site.3.2.CrystallizationInitial crystal screening experiments were performed using IL-22Dm puri®ed by nickel-af®nity and anion-exchange chroma-tography (Fig.1,lane a ;Fig.2,lane S ).As described above,SDS±PAGE and MS analysis revealed that the protein prepara-tion was heterogeneous owing to the presence of N-linked glycosylation attachedto each of the three N X S/T glycosylation sites.Despite the chemical heterogeneity of IL-22Dm,crystallization screens performed with the Crystal Screen I kit (Hampton Research)at 298and 277K yielded small crystals in conditions No.9and 40at 298K.Condition No.9contained $5Â$15m m needles and $30m m crystalline aggregates grew in condition No.40.Re®nement of the initial conditions revealed that 0.7m M cetyltrimethylammonium bromide (CTAB)improved the size of the crystals ($0.1mm),but the morphology actually became worse.Increasing the temperature of the crystal-lization experiments to 310K resulted in a considerable improvement in morphology,but the size of the crystals was limited to approximately 50m m on an edge and further optimization was not successful.Marked enhancement in crystal size was only accomplished by additional puri®cation of the IL-22Dm glycosylation variants into the four ion-exchange chromatography fractions (F 6±F 9)shown in Fig.2.This was accomplished by dialysis of IL-22Dm into 20m M NaCl,20m M PIPES pH 6.5and subsequent loading of the material onto a 1.66ml POROS HS20column at a ¯ow rate of 2ml min À1.Glycosylation variants were eluted with a 1M NaCl gradient in 15column volumes.Interestingly,the largestsingle crystals suitable for data collection could only be grown from IL-22Dm variants containing three or two N-linked glycans (fractions 6and 7).IL-22Dm fractions containing one or two glycans (F 8and F 9)did not yield crystals suitable for X-ray diffraction experiments (Fig.3).Although fraction F 9contains some IL-22Dm with three and two N-linked glycans,as found in fractions F 6and F 7,this material is not amenable to crystallization.Possible reasons for this are the contamination of the frac-tions with IL-22glycosylation variants containing only one glycan or a shorter or different chemical composition of the glycans present on each asparagine residue as suggested by MS analysis.The best crys-tals of IL-22Dm were grown from the early eluting fraction 7(Figs.2and 3).3.3.X-ray diffractionCrystals of IL-22Dm were ¯ash-cooled for low-temperature data collection in a nitrogen stream (100K)following exchange of the drop solution with a solution of 0.1M trisodium citrate pH 6.0,0.2M ammonium acetate and 29%PEG 4000.The cryo-solution was pre-warmed to 310K prior to transferring the crystal from the crystal-lization drop.Diffraction data were collected at the South Eastern Region Collaborative Access Team (SER-CAT)beamline ID-22at the Advanced Photon Source,Argonne National Laboratory.Data were collected on a MAR 165CCD detectorusing a wavelength of 1.25AÊ,an oscillation range of 1 and an exposure time of 1s,resulting in a complete 2.6AÊresolution data set.Re¯ection intensities were indexed,integrated and scaled using HKL 2000(Otwinowski &Minor,1997).The HKL 2000indexing routine combined with the analysis of systematic absences identi®ed the space group as P 21,with unit-cell parametersa =64.88,b =62.23,c =139.52AÊ, =91.35.Figure 3Crystals of IL-22Dm obtained with cation-exchange fractions 6±9shown in Fig.2.The measurement bar corresponds to 0.1mm.Table 2Data collection.Values in parentheses are for the highest resolution shell.Wavelength (A Ê) 1.255Resolution (A Ê)50±2.6(2.69±2.60)No.observations108300No.unique observations 32705(2720)Redundancy3.3(2.8)Completeness (%)94.5(79.5)I /'(I )21.3(2.1)R merge (%)0.051(0.344)Space groupP 21Unit-cell parametersa (A Ê)64.88b (A Ê)62.23c (A Ê)139.52 ( )91.35Data-collection statistics are shown in Table2.Since it is assumed that IL-22Dm crystals contain IL-22molecules that contain two or three N-linked glycans,an average mole-cular weight of19204Da was estimated from peaks1±4in Table1.Calculations using this molecular weight resulted in three reasonable solvent estimates of66%(V M= 3.7AÊ3DaÀ1),58%(V M=2.9AÊ3DaÀ1)and 49%(V M=2.4AÊ3DaÀ1),corresponding to four,®ve or six molecules in the asymmetric unit,respectively(Matthews,1968).To distinguish between these choices,a self-rotation function(SRF)was performed with AMoR e using data in the resolution range 20±4AÊ(Navaza,1994).Excluding the origin peak,the three largest peaks in the SRF map correspond to three distinct non-crystallo-graphic twofold axes.A non-crystallographic twofold axis was previously observed in the asymmetric unit of IL-22Ec crystals(Nagem et al.,2002).Together,the data suggests IL-22Dm crystals contain six molecules of IL-22comprised of three non-crystallo-graphically related IL-22dimers that pack in a yet unknown manner.Molecular replace-ment and re®nement of the structure tocon®rm this hypothesis and elucidate therole of the N-linked carbohydrate in IL-22structure and function are currently underway.This work is supported by the NIH(grantAI47300).Use of the Advanced PhotonSource was supported by the US Depart-ment of Energy,Of®ce of Science,Of®ce ofBasic Energy Sciences under Contract No.W-31-109-Eng-38.We thank Landon Wilsonfor help with mass spectrometry andacknowledge equipment and partial oper-ating costs are provided by grantsS10RR11329and P30CA-13148.ReferencesAggarwal,S.,Xie,M.H.,Maruoka,M.,Foster,J.&Gurney,A.L.(2001).J.Interferon CytokineRes.21,1047±1053.Dumoutier,L.,Louahed,J.&Renauld,J.C.(2000).J.Immunol.164,1814±1819.Dumoutier,L.,Van Roost, E.,Colau, D.&Renauld,J.C.(2000).Proc.Natl Acad.Sci.USA,97,10144±10149.Fickenscher,H.,Hor,S.,Kupers,H.,Knappe,A.,Wittmann,S.&Sticht,H.(2002).TrendsImmunol.23,89±96.Kotenko,S.V.,Izotova,L.S.,Mirochnitchenko,O.V.,Esterova,E.,Dickensheets,H.,Donnelly,R.P.&Pestka,S.(2001).J.Biol.Chem.276,2725±2732.Logsdon,N.J.,Jones,B.C.,Josephson,K.,Cook,J.&Walter,M.R.(2002).J.Interferon 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C.,Ogata, C.&Polikarpov,I.(2002).Structure,10,1051±1062.Navaza,J.(1994).Acta Cryst.A50,157±163.Otwinowski,Z.&Minor,W.(1997).MethodsEnzymol.276,307±326.Pestka,S.,Krause,C.D.,Sarkar,D.,Walter,M.R.,Shi,Y.&Fisher,P.B.(2004).Annu.Rev.Immunol.22,929±979.Walter,M.R.(2002).Immunol.Res.26,303±308.Walter,M.R.&Nagabhushan,T.L.(1995).Biochemistry,34,12118±12125.Wei,C.C.,Ho,T.W.,Liang,W.G.,Chen,G.Y.&Chang,M.S.(2003).Genes Immun.4,204±211.Xie,M.H.,Aggarwal,S.,Ho,W.H.,Foster,J.,Zhang,Z.,Stinson,J.,Wood,W.I.,Goddard,A.D.&Gurney,A.L.(2000).J.Biol.Chem.275,31335±31339.1298Xu et al. Insect-cell-derived IL-22Acta Cryst.(2004).D60,1295±1298。

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Acta Crystallographica Section D Biological

crystallization papersActa Crystallographica Section D Biological CrystallographyISSN0907-4449Crystallization and preliminary X-ray diffraction studies of Hje,a Holliday junction resolving enzyme from Sulfolobus solfataricusClaire L.Middleton,a Joanne L. Parker,b Derek J.Richard,b Malcolm F.White b and Charles S.Bond a*a Division of Biological Chemistry and Molecular Microbiology,School of Life Sciences, University of Dundee,Dundee DD15EH, Scotland,andb Centre for Biomolecular Sciences,University of St Andrews,North Haugh,St Andrews,Fife KY169ST,ScotlandCorrespondence e-mail:c.s.bond@#2003International Union of Crystallography Printed in Denmark±all rights reserved Holliday junction endonuclease(Hje)from Sulfolobus solfataricus isa resolving enzyme involved in cleaving speci®c sites on either side ofrecombinant four-way Holliday junctions.The HJE gene fromS.solfataricus was cloned from genomic DNA into the pET19bEscherichia coli expression vector and recombinant protein wasexpressed to high levels.Hje was puri®ed using heat treatment,cationexchange and gel®ltration.Hanging-drop crystallization trialsyielded primitive hexagonal crystals which diffract to2.4AÊon alaboratory source.Systematic absences(only00l=6n present)andpoor scaling in P622indicate that the space group is P61or itsenantiomer.Failed attempts at molecular replacement using modelsof a related archaeal resolving enzyme,Hjc,raise the possibility of adifference in quaternary structure between Hjc and Hje,which maybe responsible for differences in their activities.Received29August2002Accepted24October20021.IntroductionHolliday junction resolving enzymes bind andspeci®cally cleave the four-way Hollidayjunctions in DNA created during repairand rearrangement by the ubiquitous processof homologous recombination(reviewedcomprehensively by Lilley&White,2001).These junctions are formed by strands of DNAexchanging between homologous duplex DNAmolecules.Subsequent branch migration ofthe Holliday junction generates stretches ofheteroduplex recombinant DNA.The intro-duction of paired nicks in opposing strands bythe binding and cleaving activity of a structure-speci®c endonuclease,a resolving enzyme,ends the recombination process.Of the many structurally diverse classes ofresolving enzyme±all of which are highlybasic,dimeric and metal-dependent±thearchaeal enzymes belong to a family repre-sented by Hjc(Holliday junction cleavage),which is distantly related to the type IIrestriction enzymes(Komori et al.,1999;Kvaratskhelia et al.,2000).Structural studies ofHjc from Sulfolobus solfataricus(Bond et al.,2001)and Pyrococcus furiosus(Nishino,Komori,Tsuchiya et al.,2001;Nishino,Komori,Ishino et al.,2001)have been reported.Aninteresting feature of Sulfolobus and a smallnumber of other archaea is that they contain asecond resolving enzyme with28%identity toHjc,namely Hje(Holliday junction endo-nuclease;Kvaratskhelia&White,2000a,b).Despite the sequence similarity,Hjc and Hjecut a Holliday junction differently:on theexchanging and continuous strands,respec-tively.The structural basis of this differingspeci®city is the ultimate goal of the preli-minary work described here.2.Expression and purificationThe gene encoding S.solfataricus Hje(acces-sion number Q97YX6)was ampli®ed fromS.solfataricus strain P2genomic DNA usingproof-reading polymerase Pfu(Promega)withsynthetic oligonucleotides(forward primer,5H-CGTCGGATCCCCATGGCTAGGGATA-TAGGTAAGAACGCTGAG;reverse primer,5H-CCGGGGATCCGTCGACTTAAGGCGT-TAATATTTTTTCCTCAATCC).The oligonucleotides introduced restrictionsites at either end of the ampli®ed gene tofacilitate subcloning.Ampli®ed HJE wassubcloned into the Bam HI and Nco I sites ofthe expression vector pET19b(Novagen),allowing expression of Hje with a nativeN-terminus in BL21CodonPlus(DE3)RILcells(Stratagene).This resulted in the altera-tion of the amino acid at position2in thesequence from asparagine to alanine,but asthis is not a conserved residue the change isunlikely to be signi®cant.DNA sequencing ofthe insert demonstrated that the correctsequence was obtained by PCR.Protein expression was induced by additionof0.2m M IPTG;cell growth continued at310K for3h,after which cells were pelletedand frozen until required.Cell lysis,centrifu-gation and chromatography steps were carriedout at277K.20g of cells were thawed in50mllysis buffer(50m M Tris±HCl pH7.5,100m MNaCl,1m M EDTA,1m M DTT,1m Mbenzamidine,1m M aminoethylbenzene-Acta Cryst.(2003).D59,171±173Middleton et al. Holliday junction resolving enzyme171172Middleton et al.Holliday junction resolving enzymeActa Cryst.(2003).D 59,171±173crystallization paperssulfonyl ¯uoride)and immediately sonicated (Sanyo Soniprep 150,12m m amplitude)for 5Â1min with cooling.The lysate was centrifuged at 40000g for 30min.The supernatant was heated to 343K for 30min in a water bath and denatured proteins were precipitated by centrifugation at 40000g and 277K.The supernatant was analysed by SDS±PAGE and shown to contain recom-binant Hje,which migrated as a band of approximately 16kDa as expected.The supernatant was diluted fourfold with buffer A (50m M Tris±HCl pH 7.5,1m M EDTA,1m M DTT)and applied to an SP-Sepharose High Performance 26/10column (Hi-Load,Amersham-Pharmacia)equilibrated with buffer A .A 500ml linear gradient comprising of 0±1000m M NaCl was used to elute cationic proteins.Fractions corresponding to a distinct absorbance peak were analysed by SDS±PAGE,pooled,concentrated and loaded onto a 26/70gel-®ltration column (Superdex 200Hi-Load,Amersham-Pharmacia)and developed with buffer A containing 300m M NaCl.Active fractions were pooled and shown to containessentially homogeneous Hje protein.This protein was used for all subsequent analyses.3.CrystallizationCrystallization was achieved using the hanging-drop vapour-diffusion method.Initial trials were conducted at 293K with Hampton Research Crystal Screens I and II.Drops were assembled using 1m l protein solution (10mg ml À1)and 1m l reservoir.Poorly formed needles grew in Crystal Screen I solution number 17[0.2M lithium sulfate monohydrate,0.1M Tris buffer pH 8.5,30%(w /v )polyethylene glycol (PEG)4000].These conditions were optimized by varying the pH and the PEG 4000concen-tration and by using a selection of cryopro-tectants (glycerol,2-methyl-2,4-pentanediol,ethylene glycol,ethanol,PEG 400and 2-propanol)at varying concentrations (5±20%by volume).The crystals used in this study grew using a reservoir containing 0.2M lithium sulfate monohydrate,0.1M Tris buffer pH 9.0,20%(w /v )PEG 4000with 15%PEG 400as a cryoprotectant.Suitable crystals also grew in the presence of 20%ethylene glycol.The drops consisted of 1m l protein solution and 1m l reservoir solution equilibrated against a 500m l reservoir at 293K.Well ordered prisms grew over a period of two weeks (Fig.1a ).4.X-ray analysisA crystal was ¯ashed-cooled directly from the drop in a stream of nitrogen gas main-tained at 100K for data collection using a Rigaku rotating-anode source (Cu K ,!=1.5418AÊ)with Osmic mirror optics and an R-AXIS IV detector.40 of diffraction data were collected in consecutive 0.5 oscillations.Data were processed using DENZO and SCALEPACK (Otwinowski &Minor,1997)and details are provided in Table 1.The space group is identi®ed as P 61or enantiomer,with unit-cell parametersa =92.07,c =72.49AÊ.Hje functions as a homodimer with a subunit of 133amino acids and a molecular mass of $16kDa.As there is no proper twofold rotation axis in P 61/5,a minimum asymmetric unit content of a dimer is expected.Although Matthews coef®cients (Matthews,1968)for a monomer (V M =11.0AÊ3Da À1;89%solvent content)and a dimer (V M = 2.7AÊ3Da À1;55%solvent content)per asymmetric unit are both plausible,the latter is more likely,as supported by the self-rotation function (POLARRFN ;Collaborative Computa-tional Project,Number 4,1994),whichshows a single strong feature in the =180 section (Fig.1b ;3=90.0 ,9=23.0 ,peak height =0.77Âorigin peak).To our surprise,extensive attempts at molecular replacment using many available software packages (AMoRe,BEAST and MOLREP ;Collaborative Computational Project,Number 4,1994)and models [including and omitting side chains,mono-mers and dimers from PDB entries 1hh1(Bond et al.,2001),1gef (Nishino,Komori,Tsuchiya et al.,2001)and 1ipi (Nishino,Komori,Ishino et al.,2001)]have been thoroughly unsuccessful.Of particular note is the lack of success of attempts using the Hjc dimer,as sequence comparisons indicate that residues at the Hjc dimer interface are conserved in Hje.Our results suggest that despite this apparent conservation,Hje may indeed have a different dimeric arrangement to Hjc,resulting in its different substrate speci®city.X-ray analysis of crystals of a selenomethionine derivative of Hje to phase the structure is currently under way.In summary,crystals have been obtained of S.solfataricus Hje,an enzyme involved in four-way DNA junction cleavage.Thecrystals are ordered and diffract to 2.4AÊresolution using an in-house X-ray radiation source.Preliminary crystallographic results point to a different dimer arrangement to the homologue Hjc.This work was funded by the BBSRC.CSB is a BBSRC David Phillips Research Fellow and MFW is a Royal Society University Research Fellow.ReferencesBond,C.S.,Kvaratskhelia,M.,Richard,D.,White,M.F.&Hunter,W.N.(2001).Proc.Natl A ,98,5509±5514.Collaborative Computational Project,Number 4(1994).Acta Cryst.D 50,760±764.Komori,K.,Sakae,S.,Shinagawa,H.,Morikawa,K.&Ishino,Y.(1999).Proc.Natl A ,96,8873±8878.Figure 1(a )Typical crystals of Hje,with dimensions of 0.2Â0.2Â0.5mm.(b )Self-rotation function forHje (POLARRFN ; =180 ,resolution range 20±7AÊ,integration radius 20A Ê).Table 1Diffraction data statistics.Values in parentheses refer to the highest resolutionshell,2.49±2.40A Ê.X-ray sourceCu K ,1.5418AÊSpace groupP 61/5Unit-cell parameters (AÊ)a =92.07,c =72.49Mosaicity ()0.7No.of measurements 30803No.of unique re¯ections13327Resolution range (AÊ)25±2.4Completeness (%)96.9(87.2)R sym0.101(0.450)Average I /'(I )8.7(1.8)crystallization papersKvaratskhelia,M.,Wardleworth,B.N.,Norman, D.G.&White,M.F.(2000).J.Biol.Chem.275, 25540±25546.Kvaratskhelia,M.&White,M.F.(2000a).J.Mol. Biol.295,193±202.Kvaratskhelia,M.&White,M.F.(2000b).J.Mol.Biol.297,923±932.Lilley,D.M.&White,M.F.(2001).Nature Rev.Mol.Cell.Biol.2,433±443.Matthews,B.W.(1968).J.Mol.Biol.33,491±497.Nishino,T.,Komori,K.,Ishino,Y.&Morikawa,K.(2001).J.Biol.Chem.276,35735±35740.Nishino,T.,Komori,K.,Tsuchiya,D.,Ishino,Y.&Morikawa,K.(2001).Structure,9,197±204.Otwinowski,Z.&Minor,W.(1997).MethodsEnzymol.276,307±326.Acta Cryst.(2003).D59,171±173Middleton et al. Holliday junction resolving enzyme173。

Full-length Research Papers should not

Acta Crystallographica Section DBiologicalCrystallographyISSN0907-4449Notes for authors20031.Scientific scopeSection D of Acta Crystallographica welcomes the submission of papers covering any aspect of structural biology,particularly structures of biological macromolecules.In addition to new structural determinations, preliminary data on unit-cell dimensions and space groups will be considered for publication,provided suitable diffraction photographs(or their equivalent),together with an estimate of resolution,are included. 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In general,a submission will only be considered if the structure of the macro-molecule has not been published already.Crystallization Papers should notnormally exceed two journal pages(about1500words).Authors should take intoaccount the evaluation criteria given in x11.Crystallization Papers should besubmitted to one of the CrystallizationCo-editors,whose addresses appear on theinside front cover of each issue.2.4.Structural Genomics PapersThis category of papers provides rapidreporting of structural genomics research.Full details can be found at http://journals./d/services/structuralgenomics/.2.5.Lead ArticlesLead Articles are authoritative,compre-hensive and forward-looking reviews ofmajor areas of research interest.They arealways commissioned by the Section Editors,on the advice of the Editorial Board.Suggestions for suitable topics and ofpotential author(s)are welcomed by theSection Editors for discussion with theBoard.The Section Editors will discuss thetreatment of the topic,the length of theArticle and the delivery date of the manu-script with invited author(s);Lead Articleswill be refereed in the normal manner.2.6.Topical ReviewsA Topical Review is a short,highlyfocused survey covering a relatively narrowarea of current research interest.It shouldnot aim to be comprehensive,but a briefintroduction should provide historicalperspective and a brief conclusion shouldindicate likely future directions.Topical Reviews will be limited to aboutten journal pages(10000words)exceptin special agreed circumstances.Shorterreviews on rapidly evolving areas are alsoactively encouraged.They will be commis-sioned by the Section Editors eitherpersonally,or following a formal proposal byprospective author(s).Topical Reviews willbe refereed in the normal way.2.7.Letters to the EditorThese may deal with non-technicalaspects of crystallography,its role,itspropagation,the proper function of itsSocieties etc.,or may make a technicalobservation that would usefully be broughtto a wider audience.Letters should besubmitted to one of the Section Editors or tothe Editor-in-chief of Acta Crystallographicaonly.2.8.Scientific CommentComments of general scienti®c interest tothe readership are welcomed.These shouldnot normally exceed two journal pages andshould be submitted as in x3.2.9.Meeting ReportsThese are normally invited.Prospectiveauthors interested in writing such itemsshould®rst contact the Section Editors.2.10.New Commercial ProductsAnnouncements of new commercialproducts are published free of charge.Thedescriptions,up to300words or theequivalent if a®gure is included,should givethe manufacturer's full address.2.11.ObituariesThese will be commissioned by theSection Editors.3.Submission and handling ofmanuscriptsPapers should be submitted in one of twoways:as hard copy directly to a Co-editoror Section Editor or electronically viathe web at /services/submit.html.3.1.Hard-copy submissionManuscripts and®gures should beprepared using the®le formats listed in x3.9.Three paper copies and the electronic®le(s)should be submitted;authors are remindedto keep an exact copy of the submission forlater editorial adjustments and for checkingproofs.Unless stated otherwise in x2,thesubmission should be sent to a SectionEditor or any of the Co-editors taking intoaccount their areas of expertise.On accep-tance,an electronic version of the®nalmanuscript will be required by the Editorial Of®ce.Contact details for the editors are avail-able at /d/services/ editors.html.3.2.Electronic submission Manuscripts and®gures should be prepared using the®le formats listed in x3.9. Full details of the submission procedure can be found at /services/ submit.html and authors should®rst check this page to see if the service is available.nguages of publicationActa Crystallographica Section D will publish papers in English,French,German and Russian.3.4.Handling of manuscriptsAll contributions will be seen by referees (normally two)before they can be accepted for publication.The editor to whom the manuscript is assigned is responsible for choosing referees and for accepting or rejecting the paper.This responsibility includes decisions on the®nal form of the paper and interpretation of these Notes when necessary.If changes to a manuscript requested by a Section Editor,Co-editor or the editorial staff are not received within two months of transmittal to the author,the submission will automatically be withdrawn.Should the manuscript require further revision,this would normally be expected to be completed within one month of the revision having been requested.Any subsequent communication of the material will be treated as a new submission in the editorial process.For accepted papers,it is the responsi-bility of the Managing Editor to prepare the paper for printing.This may involve corre-spondence with the authors and/or the responsible editor in order to resolve ambi-guities or to obtain satisfactory®gures or tables.The date of acceptance that will appear on the published paper is the date on which the Managing Editor receives the last item required.Correspondence will be sent to the author who submitted the paper unless the Managing Editor is informed of some other suitable arrangement.On rare occasions an editor may consider that a paper is better suited to a section of Acta Crystallographica other than that speci®ed by the author(s),to the Journal of Applied Crystallography or to the Journal of Synchrotron Radiation.Any change to the section or journal of publication will only bemade after full discussion with the commu-nicating author.3.5.Author's warrantyThe submission of a paper is taken as animplicit guarantee that the work is original,that it is the author(s)own work,that allauthors concur with and are aware of thesubmission,that all workers involved in thestudy are listed as authors or given propercredit in the acknowledgements,that themanuscript has not already been published(in any language or medium),and that it isnot being considered and will not be offeredelsewhere while under consideration for anIUCr journal.The inclusion of material in aninformal publication,e.g.a preprint serveror a newsletter,does not preclude publica-tion in an IUCr journal.All authors will berequired to sign off the®nal version of thepaper.Important considerations related topublication have been given in the ethicalguidelines published in Acc.Chem.Res.(2002),35,74±76.3.6.CopyrightExcept as required otherwise by nationallaws,an author must sign and submit a copyof the Transfer of Copyright Agreementform for each manuscript before it can beaccepted.During the electronic submissionprocess,authors will be asked to transfercopyright electronically.3.7.Author grievance procedureAn author who believes that a paper hasbeen unjusti®ably treated by the Co-editormay appeal initially to a Section Editor andthen to the Editor-in-chief if still aggrievedby the decision.3.8.Contact e-mail addressThe contact author must provide ane-mail address for editorial communicationsand despatch of electronic proofs.3.9.File formatThe manuscript should be prepared usingT E X,L A T E X or Word.Authors are encour-aged to use the templates available from theEditorial Of®ce by e-mail(med@)orby ftp(from the`templates'directory).AllWord submissions should be accompaniedby an RTF(rich text format)®le.Figures may be provided in PostScript,encapsulated PostScript or TIFF formats.The resolution of bitmap graphics should bea minimum of600d.p.i.3.10.File transferFor electronic submissions the®lesshould be uploaded via the web.Full detailsof this procedure are given at http:///services/submit.html.For hard-copy submissions®nal electronic®les must have a®lename constructed fromthe reference number supplied by the Co-editor.Files should be given the extensionsFtex,Fdo and Frtf as appropriate.Illus-trations should be given the extensions Fps,Feps or Ftif.Multiple®les for the samesubmission should be uniquely identi®ede.g.xzIHVUfigIFps,xzIHVUfigPFps,xzIHVUFdo ,etc.where xz1087is the refer-ence number.Only after acceptance of the paper by theresponsible editor should the®nal electronicversion of the paper be sent to the EditorialOf®ce in Chester.This may be via the web(see above),by e-mail(med@),ondiskette or by ftp as described below.4.Abstract and synopsisAll contributions must be accompanied byan English language Abstract and a one ortwo sentence Synopsis of the main®ndingsof the paper for inclusion in the Table ofContents for the relevant issue.The Abstractshould state as speci®cally and as quantita-tively as possible the principal resultsobtained.The Abstract should be suitable forreproduction by abstracting services withoutchange in wording.It should not repeatinformation given in the title.Ordinarily200words suf®ce for Abstracts of ResearchPapers,Lead Articles and Topical Reviews,and100words for shorter contributions.Itshould make no reference to tables,diagrams,atom numbers or formulaecontained in the paper.It should not containfootnotes.Numerical information given inthe Abstract should not be repeated in thetext.It should not include the use of`we'or`I'.(i)On your workstation enter:ftp ftpFiu rForg(ii)Wait for x me F F F:promptand enter: nonymous(iii)Wait for sswordXprompt and enter:your eEm ilddress(iv)Wait for ftpb promptand enter:d in omingGd(v)Transfer a®le from youraccount(e.g.j29.ps)as anidenti®able name(e.g.xz1087®g1.ps):put jPWFpsxzIHVUfigIFps(vi)Wait for ftpb prompt before sending another®le(vii)Finish off the ftp sessionby entering: ye(viii)Send an e-mail to Chester(meddiu rForg)with a list of the®les transferred by ftpLiterature references in an Abstract are discouraged.If a reference is unavoidable,it should be suf®ciently full within the Abstract for unambiguous identi®cation,e.g.[Terwil-liger(1994).Acta Cryst.D50,17±23].5.Diagrams and photographs(`figures')Figures should be prepared using one of the ®le formats listed in x3.9.The choice of tables and®gures should be optimized to produce the shortest printed paper consistent with clarity.Duplicate presentation of the same information in both tables and®gures is to be avoided,as is redundancy with the text.Authors of protein structure papers are requested to submit a picture of the C chain trace.This will be helpful for referees and may be deposited.In addition,a diagram of the®t of a side chain is helpful to the reader in terms of assessing the resolu-tion and map quality.Fibre data should contain appropriate information such as a photograph of the data.As primary diffraction data cannot be satisfactorily extracted from such®gures,the basic digital diffraction data should be deposited.5.1.QualityElectronic®les in the formats listed in x3.9 are essential for high-quality reproduction. The resolution of bitmap graphics should be a minimum of600d.p.i.Where electronic ®les are not available,hard-copy greyscale or colour images should be provided as glossy ser printer or photocopier output will generally be unsatisfactory for reproduction of such diagrams.5.2.SizeDiagrams should be as small as possible consistent with legibility.They will normally be sized so that the greatest width including lettering is less than the width of a column in the journal.5.3.Lettering and symbolsFine-scale details and lettering must be large enough to be clearly legible(ideally 1.5±3mm in height)after the whole diagram has been reduced to one column width. Lettering should be kept to a minimum; descriptive matter should be placed in the legend.5.4.Numbering and legendsDiagrams should be numbered in a singleseries in the order in which they are referredto in the text.A list of the legends(`®gurecaptions')should be included in the manu-script.5.5.StereofiguresAtom labelling when included should beon both left and right views in stereoperspective.Both views should be incorp-orated into a single®gure.5.6.Colour figuresFigures in colour are accepted at no costto the author provided that the editor agreesthat they improve the understanding of thepaper.At the editor's discretion,®guresprinted in black and white may appear incolour in Crystallography Journals Online.6.TablesAuthors submitting in Word should use theWord table editor to prepare tables.e of tablesExtensive numerical information isgenerally most economically presented intables.Text and diagrams should not beredundant with the tables.6.2.Design,numbering and sizeTables should be numbered in a singleseries of arabic numerals in the order inwhich they are referred to in the text.Theyshould be provided with a caption.Tables should be carefully designed tooccupy a minimum of space consistent withclarity.7.Mathematics and letter symbolsAuthors submitting in Word should use theWord equation editor to prepare displayedmathematical equations.The use of the stop(period)to denotemultiplication should be avoided except inscalar products.Generally no sign isrequired but,when one is,a multiplicationsign(Â)should be used.Vectors should be in bold type and tensorsshould be in bold-italic type.Greek letters should not be spelled out.Care should be taken not to causeconfusion by using the same letter symbol intwo different meanings.Gothic,script or other unusual letteringshould be avoided.Another typeface may besubstituted if that used by the author is notreadily available.Equations,including those in publishedAppendices,should be numbered in a singleseries.8.MultimediaMultimedia additions to a paper(e.g.time-lapse sequences,three-dimensional struc-tures)are welcomed;they will be madeavailable via Crystallography JournalsOnline.9.Nomenclature9.1.Crystallographic nomenclatureAuthors should follow the generalrecommendations produced by the IUCrCommision on Crystallographic Nomen-clature(see reports at /iucr-top/comm/cnom/).Atoms of the same chemical specieswithin an asymmetric unit should be distin-guished by an appended arabic numeral.Chemical and crystallographic numberingshould be in agreement wherever possible.When it is necessary to distinguish crystal-lographically equivalent atoms in differentasymmetric units the distinction should bemade by lower-case roman numeral super-scripts(i.e.i,ii,iii etc.)to the original atomlabels.Space groups should be designated by theHermann±Mauguin symbols.Standard cellsettings,as listed in Volume A of Interna-tional Tables for Crystallography,should beused unless objective reasons to the contraryare stated.When a non-standard setting isused,the list of equivalent positions shouldbe given.Hermann±Mauguin symbolsshould also be used for designating pointgroups and molecular symmetry.It is helpfulif the origin used is stated explicitly wherethere is a choice.The choice of axes should normally followthe recommendations of the Commission onCrystallographic Data[Kennard et al.(1967).Acta Cryst.22,445±449].A symbol such as123or hkl withoutbrackets is understood to be a re¯ection,(123)or(hkl)a plane or set of planes,[123]or[uvw]a direction,{hkl}a form and h uvw iall crystallographically equivalent directionsof the type[uvw].Other bracket notationsshould be explicitly de®ned.9.2.Nomenclature of chemical compoundsetc.Chemical formulae and nomenclatureshould conform to the rules of nomenclatureestablished by the International Union of Pure and Applied Chemistry(IUPAC),the International Union of Biochemistry and Molecular Biology(IUBMB),the Interna-tional Mineralogical Association and other appropriate bodies.As far as possible the crystallographic nomenclature should correspond to the systematic name.Any accepted trivial or non-systematic name may be retained,but the corre-sponding systematic(IUPAC)name should also be given.9.3.UnitsThe International System of Units(SI)is used except that the aÊngstroÈm(symbol AÊ, de®ned as10À10m)is generally preferred to the nanometre(nm)or picometre(pm)as the appropriate unit of length.Recom-mended pre®xes of decimal multiples should be used rather than`Â10n'.10.ReferencesReferences to published work must be indicated by giving the authors'names followed immediately by the year of publi-cation,e.g.Neder&Schulz(1998)or(Neder &Schulz,1998).Where there are three or more authors the reference in the text should be indicated in the form Smith et al. (1998)or(Smith et al.,1998)etc.(all authors should be included in the full list).In the reference list,entries for journals [abbreviated in the style of Chemical Abstracts(the abbreviations Acta Cryst.,J. Appl.Cryst.and J.Synchrotron Rad.are exceptions)],books,multi-author books, computer programs,personal communica-tions and undated documents should be arranged alphabetically and conform with the following style:BruÈnger,A.T.(1992a).X-PLOR.Version3.1.A System for X-ray Crystallography and NMR. Yale University,Connecticut,USA.BruÈnger,A.T.(1992b).Nature(London),355, 472±474.Collaborative Computational Project,Number4 (1994).Acta Cryst.D50,760±763. Crowther,R.A.(1972).The Molecular Replace-ment Method,edited by M.G.Rossmann,pp. 173±178.New York:Gordon and Breach. International Union of Crystallography(1999). (IUCr)Crystallography Journals Online,http:// .International Union of Crystallography(2001). (IUCr)Structure Reports Online,http:// /e/journalhomepage.html. Sheldrick,G.M.(2003).Acta Cryst.D59.In the press.Yariv,J.(1983).Personal communication.Note that inclusive page numbers must begiven.Identi®cation of individual structures inthe paper by use of database reference(identi®cation)codes should be accom-panied by a full citation of the originalliterature in the reference list.However,intables containing more than ten such refer-ence codes,citation in the reference list isnot required.11.Evaluation criteriaThe information required in manuscripts isgiven below.11.1.Crystallization dataA list of data recommended for inclusionin Crystallization Papers can be found onthe web at /d/services/crystallization/.11.2.ResolutionThe effective resolution should bedescribed clearly.Values of the internalagreement of the data,R merge,together withthe multiplicity(i.e.the average number ofmeasurements for each re¯ection fromwhich R merge is calculated),the percentageof data with I>3'(I)and percentagecompleteness of the data are required forthe overall data set and the highest resolu-tion shell together with the limits of thatshell in AÊ.For high-quality data obtainedwith synchrotron radiation,values ofR merge<20%,completeness>93%andobservable data>70%should be achievablefor the highest resolution shell.A completetable listing the above criteria as a functionof resolution should also be submitted,butwill normally be included in the supple-mentary material,see x13.11.3.Unrefined structuresAdequate experimental details should beprovided to convince referees that theinterpretation is correct,within the resolu-tion of the analysis.If heavy-atom deriva-tives were used,suf®cient data should beprovided for evaluation of the quality ofthose derivatives.The®t of the model to theelectron-density maps used to determine thestructure should be shown or described byquantitative indicators,such as real-spaceresiduals.11.4.Refined structuresFor re®ned structures the data requireddepend on the effective resolution of theanalysis.The following should be included.A®nal Ramachandran plot is importantand should be provided for review purposes.The paper should include a brief statementof the percentage of amino acids in allowed,additionally allowed and disallowed regionsof the plot.The r.m.s.deviations in B values withineach residue's main-chain and side-chainatoms should be included.The crystallographic R index should betabulated as a function of resolution andR free should also be included.Adequate details should be providedregarding the steps followed in constructingthe model and re®ning the structure.Alsorequested are:the number of solvent atoms;solvent B values;the history and salientdetails of the re®nement methods employed,including the resolution ranges that wereused at various stages of re®nement;therestraints used;a description of how thethermal parameters were treated;and howthe solvent sites were selected and handledduring re®nement.It should be clear if vander Waals distances were restrained.Hydrogen-bonding patterns within theprotein should be described including thenumber of hydrogen-bond donors notinvolved in hydrogen bonding and anyunsatis®ed buried main-chain hydrogenbonds.Any structural features that are consid-ered somewhat unusual should be described.Examples include cis peptide bonds;unoc-cupied volume inside the protein,buriedcharge groups that are not involved in saltbridges or reasonable hydrogen-bondingenvironments;unusual locations of glycineand proline residues;unusual distributionsof polar and hydrophobic groups within themolecule;and unusual bond lengths,bondangles,planes,intra-and intermolecularcontacts.12.Small-molecule structuredeterminationsPapers that report the results of crystalstructure determinations of small moleculesmust report the associated experimentaldata as required in Notes for Authors forSection C of Acta Crystallographica.Thesedata should be supplied as a single electronic®le in CIF format.The CIF will be checkedin Chester for internal consistency.13.Supplementary publicationprocedure(deposition)13.1.Purpose and scopeParts of some papers are of interest toonly a small number of readers,and the costof printing these parts is not warranted. Arrangements have therefore been made for such material to be made available from the IUCr electronic archive via Crystallography Journals Online or to be deposited with the Protein Data Bank,the Nucleic Acid Database and the ICDD as appropriate.13.2.IUCr electronic archiveAll material for deposition in the IUCr electronic archive should be supplied elec-tronically.Non-structural information,which may include:details of the experimental procedure; details of the stages of structure re®nement; details of mathematical derivations given only in outline in the main text and in mathematical Appendices;lengthy discussion of points that are not of general interest or that do not lead to de®nite conclusions but that do have signi®cant value; and additional diagrams,should be supplied in one of the formats given in x3.9.Structural information(for small-mole-cule structures)should be supplied in CIF format;structure factors should be supplied as.fcf®les.13.3.Macromolecular structuresAuthors should follow the depositionrecommendations of the IUCr Commissionon Biological Macromolecules[Acta Cryst.(2000),D56,2].For all structural studies ofmacromolecules,coordinates and structurefactors must be deposited with the ProteinData Bank or the Nucleic Acid Database if atotal molecular structure has been reported.Authors must supply the Protein Data Bank/Nucleic Acid Database reference codesbefore the paper can be published.13.4.Crystallization dataFor Crystallization Papers,authors arerecommended to deposit their data with therelevant database.14.Powder diffraction dataAuthors of powder diffraction papers shouldconsult the notes provided at the online CIFhelp page(/c/services/cifhelp.html).For papers that present theresults of powder diffraction pro®le®tting orre®nement(Rietveld)methods,the primarydiffraction data,i.e.the numerical intensityof each measured point on the pro®le as afunction of scattering angle,will be depos-ited.15.Crystallography Journals OnlineAll IUCr journals are available on theweb via Crystallography Journals Online;/.Full details ofauthor services can be found at http:///d/services/authorservices.html.15.1.Electronic status informationAuthors may obtain information aboutthe current status of their papers at http:///services/status.html.15.2.ProofsProofs will be provided in portabledocument format(pdf).The correspondenceauthor will be noti®ed by e-mail when theproofs are ready for downloading.15.3.ReprintsAfter publication,the correspondenceauthor will be able to download the elec-tronic reprint of the published article,free ofcharge.Authors will also be able to orderprinted reprints at the proof stage.。

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metal-organic papers Acta Crystallographica Section E Structure Reports Online

metal-organic papersActa Crystallographica Section E Structure Reports OnlineISSN1600-5368Tetramethylammonium tetraaquadichloro-chromium(III)trichloride dihydrateAnnika K.Eriksson,a*Barbara M. Casari a and Vratislav Langer ba Department of Inorganic Chemistry,GoÈteborg University,SE-41296GoÈteborg,Sweden,andb Department of Environmental Inorganic Chemistry,Chalmers University of Technology, SE-41296GoÈteborg,Sweden Correspondence e-mail:anneka@chem.gu.seKey indicatorsSingle-crystal X-ray studyT=173KMean'(Cr±O)=0.003AÊDisorder in main residueR factor=0.053wR factor=0.149Data-to-parameter ratio=18.1For details of how these key indicators were automatically derived from the article,see /e.#2004International Union of Crystallography Printed in Great Britain±all rights reserved The title metal-organic octahedral chromium compound,(C4H12N)2[CrCl2(H2O)4]Cl3Á2H2O,was synthesized accordingto the Palmer method.The chromium complex ion possessesmirror symmetry and has two axial ClÀions and fourequatorial water molecules.The octahedral complex cationand tetramethyl ammonium tetrahedra pack in a`parquet'-style pattern,with ClÀions and water molecules in betweenthe`bricks'.The structure is compared with aquapentachloro-chromate(III)complexes in the literature.CommentIn the last decade,octahedral complexes of chromium(III)have attracted increasing interest after the discovery of theircatalytic properties(Ogura&Yoshida,1987).Ligand-substi-tution reactions are slow in chromium(III)complexes,due totheir considerable kinetic stability.The title compound,(I),was synthesized according to themethod of Palmer(1954).The chromium(III)ion wasexpected to be coordinated by®ve ClÀanions and a watermolecule,as observed in the structures described for the Rband Cs aquapentachlorochromates(III)(Eriksson et al.,2004).However,the product was not stable enough to produce asimilar compound,as it was found to be amorphous andhygroscopic under ambient conditions.We believe that,due tothe hygroscopic effect,the red±violet aquapentachloro-chromate complex slowly turned,by ligand substitution,intothe green complex tetraaquadichlorochromium(III),whichseems to be more prone to crystallize as the title doublesalt.The tetraaquadichlorochromium(III)complex was®rstdescribed by Dance&Freeman(1965),and then by Morosin(1966),as the chromium(III)chloride complex[Cr(H2O)4Cl2]Cl(H2O)2.Another chromium(III)compound,Cs2[Cr(H2O)4Cl2]Cl3,was described by Nyburg et al.(1997)and is more similar to(I).The molecular structure of(I)is shown in Fig.1,andselected bond distances and angles are given in Table1.Thecation possesses mirror symmetry,with two axial ClÀions andfour equatorial water molecules.The three ClÀions each lieReceived27May2004Accepted1June2004Online12June2004on mirror planes.In each ammonium cation the N and two C atoms lie on mirror planes.The axial ClÀion Cl1is linked to one Me via CÐHÁÁÁCl hydrogen bonds.The equatorial water molecules are surrounded by three different ClÀions(Cl3,Cl4 and Cl5)and are linked by OÐHÁÁÁCl hydrogen bonds.The hydrogen-bonding network is rather complex and is summarized in Table2.The octahedral complex cation and tetramethylammonium tetrahedra pack in a parquet-style pattern,with ClÀions and water molecules in between the bricks,as shown in Fig.2. In complex(I),the CrÐCl and CrÐOH2bond distances are ca0.04AÊshorter than the equivalent distances in the aqua-pentachlorochromate(III)complexes(Eriksson et al.,2004). This can be explained by the lower electronegative contribu-tion from the smaller number of ClÀions,which results in tighter covalent bonding of the Cr III ion,and by fewer elec-tronic steric effects of the ClÀions(Fig.3).ExperimentalTetramethylammonium chloride and chromium(VI)oxide were dissolved in deionized water,according to the method of Palmer (1954).The product became amorphous and hygroscopic under ambient conditions and formed no crystals.In an environment with low relative humidity,single crystals of(I)were formed.Crystal data(C4H12N)2[CrCl2(H2O)4]Cl3Á2H2OM r=485.64Orthorhombic,Pnmaa=18.4374(2)AÊb=6.8192(1)AÊc=18.4330(2)AÊV=2317.55(5)AÊ3Z=4D x=1.392Mg mÀ3Mo K radiationCell parameters from8192re¯ections=2.2±27.3"=1.09mmÀ1T=173(2)KFragment of plate,green0.20Â0.08Â0.04mmData collectionSiemens SMART1K CCD area-detector diffractometer3scansAbsorption correction:multi-scan(SADABS;Sheldrick,2002)T min=0.811,T max=0.95827823measured re¯ections2822independent re¯ections2139re¯ections with I>2'(I)R int=0.087max=27.3h=À23323k=À838l=À23323Re®nementRe®nement on F2R[F2>2'(F2)]=0.053wR(F2)=0.149S=1.002822re¯ections156parametersH atoms treated by a mixture ofindependent and constrainedre®nementw=1/['2(F o2)+(0.09P)2+2.33P]where P=(F o2+2F c2)/3(Á/')max=0.001Á&max=0.73e AÊÀ3Á&min=À0.59e AÊÀ3metal-organic papersFigure2The octahedral complex cations and tetramethylammonium tetrahedra packed in a parquet-style pattern,with ClÀions and water molecules in between.Figure1The molecular structure and atom-numbering scheme for(I).Displace-ment ellipsoids are drawn at the50%probability level.Table1Selected geometric parameters(AÊ, ).Cr1ÐO2 1.992(2) Cr1ÐO1 2.008(3)Cr1ÐCl2 2.2889(14) Cr1ÐCl1 2.3133(14)O2iÐCr1ÐO291.17(15) O2iÐCr1ÐO1i89.52(11) O2ÐCr1ÐO1i178.97(11) O2iÐCr1ÐO1178.97(11) O2ÐCr1ÐO189.53(11) O1iÐCr1ÐO189.77(15) O2iÐCr1ÐCl288.81(8) O2ÐCr1ÐCl288.81(8)O1iÐCr1ÐCl291.98(8) O1ÐCr1ÐCl291.97(8) O2iÐCr1ÐCl190.13(8) O2ÐCr1ÐCl190.13(8) O1iÐCr1ÐCl189.10(8) O1ÐCr1ÐCl189.10(8) Cl2ÐCr1ÐCl1178.48(6)Symmetry code:(i)x Y12Ày Y z.Table2Hydrogen-bonding geometry(AÊ, ).DÐHÁÁÁA DÐH HÁÁÁA DÁÁÁA DÐHÁÁÁA O1ÐH1AÁÁÁCl5ii0.85(2) 2.27(3) 3.073(3)159(5)O1ÐH1BÁÁÁCl30.84(2) 2.20(2) 3.027(3)166(5)O2ÐH2AÁÁÁO4iii0.83(2) 1.88(2) 2.709(3)175(5)O2ÐH2BÁÁÁCl4ii0.84(2) 2.23(2) 3.036(3)163(4)O3ÐH3AÁÁÁCl5iv0.86(2) 2.27(2) 3.123(5)178(7)O3ÐH3BÁÁÁCl40.85(2) 2.26(2) 3.115(4)177(6)O4ÐH4AÁÁÁO30.85(2) 1.84(2) 2.679(6)172(7)O4ÐH4BÁÁÁCl3v0.85(2) 2.27(2) 3.112(4)178(6)C12ÐH12CÁÁÁCl5vi0.98 2.82 3.803(3)177C22ÐH22AÁÁÁCl1v0.98 2.74 3.715(2)172 Symmetry codes:(ii)x Y yÀ1Y z;(iii)12 x Y12Ày Y12Àz;(iv)xÀ12Y32Ày Y12Àz;(v) 1Àx Y12 y YÀz;(vi)xÀ1Y y Y z.The water H atoms were located in a difference Fourier map and were re®ned isotropically without any constraints.For the methyl groups,the CÐH distances(0.98AÊ)and CÐCÐH angles(109.5 ) were kept®xed,while the torsion angles were allowed to re®ne,with the starting position based on a threefold averaged circular Fourier synthesis.Some of the methyl groups(C12,C13,C22and C23)are positioned on a mirror plane and,as a result,the methyl H atoms are disordered.A common isotropic displacement parameter was re®ned for the methyl H atoms.Data collection:SMART(Siemens,1995);cell re®nement:SAINT (Siemens,1995);data reduction:SAINT and SADABS(Sheldrick, 2002);program(s)used to solve structure:SHELXTL(Bruker,2001); program(s)used to re®ne structure:SHELXTL;molecular graphics: DIAMOND(Brandenburg,2000);software used to prepare material for publication:SHELXTL.ReferencesBrandenburg,K.(2000).DIAMOND.Version2.1d.Crystal Impact GbR, Bonn,Germany.Bruker(2001).SHELXTL.Version 5.10.Bruker AXS Inc.,Madison, Wisconsin,USA.Dance,I.G.&Freeman,H.C.(1965).Inorg.Chem.4,1555±1561. Eriksson,A.K.,Casari,B.M.&Langer,V.(2004).Acta Cryst.C60,i40±i42. Morosin,B.(1966).Acta Cryst.21,280±284.Nyburg,S.C.,Soptrajanov,B.,Stefov,V.&Petrusevski,V.M.(1997).Inorg. Chem.36,2248±2251.Ogura,K.&Yoshida,I.(1987).Electrochim.Acta,32,1191±1197. Palmer,W.G.(1954).Experimental Inorganic Chemistry.Cambridge University Press.Sheldrick,G.M.(2002).SADABS.Version2.03.University of GoÈttingen, Germany.Siemens(1995).SMART and SAINT.Versions4.0.Siemens Analytical X-ray Instruments Inc.,Madison,Wisconsin,USA.metal-organic papersFigure3A comparison of the aquapentachlorochromate(III)and tetraaquadi-chlorochromium(III)complexes.Displacement ellipsoids are drawn atthe50%probability level.。

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Acta Cryst. (2013). C69, 1017–1021

One-dimensional Cu I and Ag I ladder-like coordination polymers supported by 2-ethyl-1-(pyridin-3-ylmethyl)-1H -benzimidazoleLiu-cheng Gui,*Guang-ming Liang,Hua-hong Zou and Zhong HouSchool of Chemistry and Chemical Engineering,Guangxi Normal University,Guilin 541004,People’s Republic of ChinaCorrespondence e-mail:guiliucheng2000@ Received 25May 2013Accepted 19July 2013The title complexes,poly[[bis[ 2-2-ethyl-1-(pyridin-3-ylmeth-yl)-1H -benzimidazole- 2N 1:N 3]copper(I)]tetraﬂuoroborate acetonitrile monosolvate],{[Cu(C 15H 15N 3)2]BF 4ÁCH 3CN}n ,(I),and poly[[bis[ 2-2-ethyl-1-(pyridin-3-ylmethyl)-1H -benz-imidazole- 2N 1:N 3]silver(I)]perchlorate methanol monosol-vate],{[Ag(C 15H 15N 3)2]ClO 4ÁCH 3OH}n ,(II),are isostructural and exhibit one-dimensional ladder-like structures in which each asymmetric unit contains one metal ion (Cu +or Ag +),two 2-ethyl-1-(pyridin-3-ylmethyl)-1H -benzimidazole (bep)ligands,one counter-anion (tetraﬂuoroborate or perchlorate)and one interstitial molecule (acetonitrile or methanol).Each metal ion exhibits a distorted tetrahedral coordination geometry consisting of two pyridyl and two benzimidazole N atoms from four distinct ligands.Two metal ions are linked by two bep ligands to form a centrosymmetric 18-membered M 2(bep)2metallacycle,while adjacent M 2(bep)2metallacycles are further interlinked by another two bep ligands resulting in a ladder-like array.In the extended structure,four adjacent ladder-like arrays are connected together through C—H ÁÁÁF,O—H ÁÁÁO and C—H ÁÁÁO hydrogen bonds between bep ligands,solvent molecules and counter-anions into a three-dimensional supramolecular structure.Keywords:crystal structure;inorganic–organic coordination polymers;2-ethyl-1-(pyridin-3-ylmethyl)benzimidazole ligand;crystal engineering.1.IntroductionCurrently,the rational design and synthesis of inorganic–organic coordination polymers have attracted considerable attention due to the intriguing variety of architectures and topologies that can be produced,and the potential applica-et al.,2007;Murray et al.,2009;Zhang,Liu et al.,2010;Zhang,Zhang et al.,2013).Many factors,such as the metal centres (as nodes),organic linkers (as building blocks),solvent molecules,temperature,templates,counter-anions etc .,can affect the ﬁnal architectures (Tong et al.,1998;Ferey et al.,2005;Bradshaw et al.,2005;Uemura et al.,2006;Zhang,Wang et al.,2010).In particular,the structure of the ligand and the coordination mode of the metal ion play key roles in determining the nature of the coordination polymer (Liu et al.,2007;Lee et al.,2008;Zheng et al.,2009).There has been much interest and progress recently in the crystal engineering of supramolecular architectures organized and sustained by means of bis-heterocyclic chelating or brid-ging ligands with pyridine,pyrazine,imidazole and diazoles;and 4,40-bipyridine and its derivatives have been the most frequently used bridging ligands for constructing interesting grid or chain-like coordination polymers (Hartshorn et al.,1998;Li et al.,2007;Zhai et al.,2011).Recently,pyridyl/benzimidazolyl-based ligands with a freely rotatable methyl-ene (–CH 2–)juncture between the pyridyl ring and the benzimidazole moiety have attracted considerable attention for two main reasons:(i)they possess ﬂexibility owing to the presence of the methylene (–CH 2–)spacer;(ii)they can act as 2-bridging ligands via the pyridyl and benzimidazole N atoms.In previous studies,N -(pyridin-2-ylmethyl)-1H -benzi-midazole (2-pb-m),N -(pyridin-3-ylmethyl)-1H -benzimidazole (3-pb-m)and N -(pyridin-4-ylmethyl)-1H -benzimidazole (4-pb-m)have been used to create one-dimensional double-helical chains,and two-and three-dimensional networks with d 10metals (Wang et al.,2009;Huang et al.,2006).To extend the study of these types of ligands,an ethyl group was introduced into the 2-position of the benzimidazole system,giving the new ligand 2-ethyl-1-(pyridin-3-ylmethyl)-1H -benzimidazole (bep),which is expected to produce inter-esting structures mediated by the steric and electronic effects of the ethyl group.In this study,two isostructural compounds,{[Cu(bep)2]BF 4ÁCH 3CN}n ,(I),and {[Ag(bep)2]ClO 4ÁCH 3-OH}n ,(II),were obtained by the reaction of bep and [Cu(CH 3CN)4]BF 4or AgClO 4.These isostructural complexes metal-organic compoundsActa Crystallographica Section CCrystal Structure CommunicationsISSN0108-27012.Experimental2.1.Synthesis and crystallizationBep was synthesized according to the method reported by Huang et al.(2006).For the preparation of (I),a solution of [Cu(CH 3CN)4]BF 4(0.05mmol)in a mixture of CH 3CN (3ml)and N ,N -dimethylformamide (DMF,3ml)was added to bep (0.1mmol).A yellow solution formed and was ﬁltered.Diethyl ether was diffused slowly into the solution and,after several days,yellow block-shaped crystals suitable for X-ray diffrac-tion analysis had formed (yield 60%).Elemental analysis calculated for C 32H 33BCuF 4N 7:C 57.71,H 4.99,N 14.72%;found:C 57.48,H 5.12,N 14.34%.For the preparation of (II),a solution of AgClO 4(0.05mmol)in a mixture of CH 3OH (3ml)and DMF (3ml)was added to bep (0.1mmol).A yellow solution formed and was ﬁltered.Diethyl ether was diffused slowly into the solution and,after several days,yellow block-shaped crystals suitable for X-ray diffraction analysis had formed (yield 80%).Elemental analysis calculated for C 31H 34AgClN 6O 5:C 52.15,H 4.80,N 11.77%;found:C 52.01,H 4.96,N 11.46%.2.2.RefinementCrystal data,data collection and structure reﬁnement details are summarized in Table 1.In both structures,all C-bound H atoms were placed in idealized positions,withC—H =0.93A˚and U iso (H)=1.2U eq (C)for aromatic H atoms,˚In order to make the reﬁnement of the acetonitrile solvent molecules in (I)and the methanol solvent molecules in (II)fully anisotropic,all their C,N and O atoms were subjected to a ‘rigid bond’restraint (DELU instruction in SHELXL97;Sheldrick,2008),i.e.the mean-square displacements in the direction of the corresponding bonds were restrained to beequal within an effective standard uncertainty of 0.005A˚2.In addition,within this same set of atoms,those closer than 1.7A˚were restrained with an effective standard uncertainty ofmetal-organic compoundsTable 1Experimental details.(I)(II)Crystal dataChemical formula [Cu(C 15H 15N 3)2]BF 4ÁC 2H 3N[Ag(C 15H 15N 3)2]ClO 4ÁCH 4O M r666.00713.96Crystal system,space group Triclinic,P 1Triclinic,P 1Temperature (K)298298a ,b ,c (A˚)9.3674(4),12.5367(6),13.3150(7)9.560(7),12.946(10),13.849(11) , , ( )89.912(2),72.786(2),84.599(1)90.163(10),108.773(9),95.518(9)V (A ˚3)1486.42(12)1614(2)Z22Radiation type Mo K Mo K (mm À1)0.800.76Crystal size (mm)0.68Â0.21Â0.150.60Â0.20Â0.18Data collection DiffractometerBruker SMART CCD area-detector diffractometerBruker SMART CCD area-detector diffractometerAbsorption correction Multi-scan (SADABS ;Bruker,2001)Multi-scan (SADABS ;Bruker,2001)T min ,T max0.614,0.8900.850,0.860No.of measured,independent and observed [I >2 (I )]reﬂections 14603,6748,600410939,7140,5396R int0.0200.018(sin / )max (A˚À1)0.6490.670ReﬁnementR [F 2>2 (F 2)],wR (F 2),S 0.047,0.141,1.090.044,0.118,1.02No.of reﬂections 67487140No.of parameters 408400No.of restraints 209H-atom treatmentH-atom parameters constrained H-atom parameters constrained Á max ,Á min (e A˚À3) 2.18,À0.910.78,À0.51Computer programs:SMART (Bruker,2001),SAINT (Bruker,2007),SHELXS97(Sheldrick,2008),SHELXL97(Sheldrick,2008)and SHELXTL (Sheldrick,2008).Figure 1A view of (I),showing the atom-labelling scheme.Displacement ellipsoids are drawn at the 30%probability level.H atoms are shown as small spheres of arbitrary radii and have been omitted from symmetry-0.005A˚2to have the same U ij components(SIMU instruc-tion).The reﬁnement of the H atoms of the acetonitrile solvent molecules in(II)required the inclusion of inter-molecular restraints to avoid convergence to unreasonable intermolecular HÁÁÁH distances.The intermolecular HÁÁÁH shortest contact distances were restrained to2.30A˚.Bond distances involving non-H atoms in these groups were also subjected to distance restraints.3.Results and discussionAs compounds(I)and(II)are isostructural,only the structure of(I)is described in detail here.The asymmetric unit of(I) contains one Cu I atom,two coordinated bep ligands,one tetraﬂuoroborate counter-anion and one lattice acetonitrile molecule(Fig.1).The Cu I centre adopts a distorted tetra-hedral coordination geometry consisting of two pyridyl(py)N atoms[N6i and N3ii;symmetry codes:(i)Àx+1,Ày,Àz+1; (ii)x+1,y,z]and two benzimidazole(Bm)N atoms(N1and N4),which are from four distinct ligands.The Cu—N Bm bond lengths[2.018(2)and2.041(2)A˚]are distinctly shorter than those of Cu—N py[2.108(2)and 2.155(2)A˚]due to the benzimidazole group being more electron-rich,and hence a stronger donor,than the pyridyl group.The same results have been observed by others(Su et al.,1999).The bond angles around each Cu I centre(Table2)are within the expected range for similar complexes(Su et al.,1999).In(II),the Ag—N Bm[2.230(3)and2.257(3)A˚]and Ag—N py[2.397(3) and2.443(3)A˚]bond lengths are all longer than the Cu—N bonds in(I)due to the Ag+radius being larger than that of Cu+(Huang et al.,2006).Two metal ions are bridged by two 2-bep ligands,forming an18-membered M2(bep)2metallacycle with an MÁÁÁM separation of7.933(1)A˚for(I)and8.167(5)A˚for(II) (Fig.2).C—HÁÁÁ interactions between ethyl H atoms of one ligand and the benzimidazole system of another molecule further stabilize the metallacycle[C—HÁÁÁ (centroid)= 3.086A˚for(I),with atom C24as donor,via atom H24C,to the C16A–C21A ring at(Àx+1,Ày,Àz+1),and3.303A˚for(II), with atom C24as donor,via atom H24B,to the C16A–C21A ring at(Àx,Ày,Àz+1)].The metallacycles can be viewed as the rungs of the ladder,which are further connected by two bep ligands to form one-dimensional ladder-like arrays,with MÁÁÁM separations of9.368(1)A˚for(I)and9.560(7)A˚for (II).In contrast with other analogues,the title compounds exhibit one-dimensional ladder-like coordination polymers with metallacycle units,which may be the result of two factors: (i)the ligand possessingﬂexibility owing to the presence of a methylene(–CH2–)spacer between the pyridyl ring and the benzimidazole moiety;(ii)the steric and electronic effect of the ethyl group introduced into the2-position of benzimida-zole.Thus,the present work once again emphasizes themetal-organic compoundsFigure2(a)The one-dimensional ladder-like chain of(I)and(II),(b)the18-membered M2(bep)2metallacycle and(c)a schematic view of the one-dimensional ladder-like chain.The Cu atoms and organic linker ligands are represented by red balls and curved lines,respectively.Table2Selected geometric parameters(A˚, )for(I).Cu1—N1 2.018(2)Cu1—N6i 2.108(2) Cu1—N4 2.041(2)Cu1—N3ii 2.155(2) N1—Cu1—N4126.94(9)N1—Cu1—N3ii118.24(8) N1—Cu1—N6i101.41(8)N4—Cu1—N3ii99.80(9) N4—Cu1—N6i104.97(9)N6i—Cu1—N3ii102.48(9)Table3Hydrogen-bond geometry(A˚, )for(I).D—HÁÁÁA D—H HÁÁÁA DÁÁÁA D—HÁÁÁA C10—H10AÁÁÁF2iii0.97 2.55 3.505(4)169C10—H10BÁÁÁF40.97 2.39 3.353(3)175C19—H19AÁÁÁF3iv0.93 2.53 3.412(3)158important role played by both the metal centres and organic linkers on theﬁnal structures of coordination complexes.In the crystal packing,four adjacent ladder-like arrays are connected through C—HÁÁÁF,O—HÁÁÁO and C—HÁÁÁO sional supramolecular structure.In(I),the tetraﬂuoroborate anion connects four adjacent ladder-like arrays through C19—H19AÁÁÁF3,C10—H10AÁÁÁF2and C10—H10BÁÁÁF4hydro-gen bonds(Table3),forming the three-dimensional super-molecular structure(Fig.3a).In(II),the perchlorate anion acts in the same manner through C10—H10AÁÁÁO3,C23—H23AÁÁÁO4,O5—H5BÁÁÁO1and C31—H31CÁÁÁO3hydrogen bonds(Table5and Fig.3b).This work is supported by National NSF of China(No. 21201045)and NSF of Guangxi Province(No.2013-GXNSFBA019039).Supplementary data for this paper are available from the IUCr electronic archives(Reference:WQ3040).Services for accessing these data are described at the 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C69, 1017-1021 [doi:10.1107/S0108270113019963]One-dimensional Cu I and Ag I ladder-like coordination polymers supported by 2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazoleLiu-cheng Gui, Guang-ming Liang, Hua-hong Zou and Zhong HouComputing detailsFor both compounds, data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL97 (Sheldrick, 2008); software used to prepare material for publication: SHELXTL97 (Sheldrick, 2008).(1) Poly[[bis[µ2-2-ethyl-1-(pyridin-3-ylmethyl)-1H-benzimidazole-κ2N1:N3]copper(I)] tetrafluoroborate acetonitrile monosolvate]Crystal data[Cu(C15H15N3)2]BF4·C2H3N M r = 666.00Triclinic, P1Hall symbol: -P 1a = 9.3674 (4) Åb = 12.5367 (6) Åc = 13.3150 (7) Åα = 89.912 (2)°β = 72.786 (2)°γ = 84.599 (1)°V = 1486.42 (12) Å3Z = 2F(000) = 688D x = 1.488 Mg m−3Mo Kα radiation, λ = 0.71073 Åθ = 2.2–25.0°µ = 0.80 mm−1T = 298 KBlock, yellow0.68 × 0.21 × 0.15 mmData collectionBruker SMART CCD area-detector diffractometerRadiation source: fine-focus sealed tube Graphite monochromatorω scansAbsorption correction: multi-scan (SADABS; Bruker, 2001)T min = 0.614, T max = 0.89014603 measured reflections 6748 independent reflections 6004 reflections with I > 2σ(I) R int = 0.020θmax = 27.5°, θmin = 3.2°h = −11→12k = −16→16l = −17→17RefinementRefinement on F2Least-squares matrix: full R[F2 > 2σ(F2)] = 0.047 wR(F2) = 0.141S = 1.096748 reflections408 parameters 20 restraintsPrimary atom site location: structure-invariant direct methodsSecondary atom site location: difference Fourier mapHydrogen site location: inferred from neighbouring sitesH-atom parameters constrainedw = 1/[σ2(F o2) + (0.0762P)2 + 1.632P] where P = (F o2 + 2F c2)/3(Δ/σ)max = 0.001Δρmax = 2.17 e Å−3Δρmin = −0.91 e Å−3Special detailsGeometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)x y z U iso*/U eqCu10.42937 (3)0.24036 (2)0.32103 (2)0.02427 (12)N10.2425 (2)0.25010 (17)0.27419 (17)0.0219 (4)N20.0736 (2)0.30988 (17)0.19341 (17)0.0224 (4)N3−0.4284 (2)0.36926 (18)0.28324 (19)0.0264 (5)N40.4437 (2)0.20740 (18)0.46810 (17)0.0236 (4)N50.3778 (2)0.18863 (17)0.64224 (17)0.0219 (4)C10.1811 (3)0.1626 (2)0.24431 (19)0.0203 (5)C20.2104 (3)0.0532 (2)0.2570 (2)0.0237 (5)H2A0.27810.02790.29250.028*C30.1360 (3)−0.0165 (2)0.2153 (2)0.0262 (5)H3A0.1537−0.08980.22310.031*C40.0341 (3)0.0211 (2)0.1613 (2)0.0258 (5)H4A−0.0128−0.02810.13300.031*C50.0017 (3)0.1294 (2)0.1492 (2)0.0242 (5)H5A−0.06640.15450.11400.029*C60.0762 (3)0.1991 (2)0.19250 (19)0.0211 (5)C70.1748 (3)0.3359 (2)0.2426 (2)0.0218 (5)C80.2027 (3)0.4474 (2)0.2649 (2)0.0287 (6)H8A0.16130.49690.22230.034*H8B0.30990.45270.24630.034*C90.1310 (4)0.4775 (3)0.3803 (3)0.0410 (7)H9A0.15510.54770.39420.061*H9B0.16850.42650.42250.061*H9C0.02400.47750.39740.061*C10−0.0160 (3)0.3819 (2)0.1425 (2)0.0258 (5)H10A−0.02280.34660.07950.031*H10B0.03440.44610.12140.031*C11−0.1724 (3)0.4132 (2)0.2146 (2)0.0246 (5)C12−0.2054 (3)0.5024 (2)0.2813 (3)0.0348 (6)H12A−0.13170.54750.28060.042*C13−0.3498 (3)0.5242 (2)0.3495 (3)0.0390 (7)H13A−0.37420.58420.39450.047*C14−0.4565 (3)0.4553 (2)0.3491 (3)0.0334 (6)H14A−0.55190.46900.39660.040*C15−0.2892 (3)0.3507 (2)0.2169 (2)0.0241 (5)H15A−0.26910.29270.16960.029*C160.5692 (3)0.2153 (2)0.5031 (2)0.0224 (5)C170.7172 (3)0.2302 (2)0.4468 (2)0.0292 (6)H17A0.74710.23420.37390.035*C180.8175 (3)0.2389 (2)0.5038 (2)0.0316 (6)H18A0.91670.24900.46840.038*C190.7736 (3)0.2327 (2)0.6133 (2)0.0305 (6)H19A0.84370.24080.64900.037*C200.6278 (3)0.2147 (2)0.6704 (2)0.0265 (5)H20A0.59860.20930.74320.032*C210.5286 (3)0.20541 (19)0.6119 (2)0.0213 (5)C220.3333 (3)0.1911 (2)0.5532 (2)0.0225 (5)C230.1791 (3)0.1729 (2)0.5521 (2)0.0287 (6)H23A0.16140.20330.48930.034*H23B0.10650.20950.61270.034*C240.1566 (3)0.0542 (3)0.5543 (2)0.0361 (7)H24A0.05740.04540.55090.054*H24B0.16870.02480.61820.054*H24C0.22940.01760.49510.054*C250.2879 (3)0.1741 (2)0.7503 (2)0.0268 (5)H25A0.18350.17390.75250.032*H25B0.29500.23450.79340.032*C260.3357 (3)0.0720 (2)0.7968 (2)0.0230 (5)C270.3125 (3)0.0668 (2)0.9045 (2)0.0325 (6)H27A0.27030.12670.94800.039*C280.3528 (4)−0.0283 (3)0.9463 (2)0.0364 (7)H28A0.3378−0.0334 1.01830.044*N70.6571 (12)0.7019 (7)−0.0088 (9)0.223 (5)C310.6053 (9)0.6234 (8)0.0375 (6)0.163 (4)C320.5185 (11)0.5398 (8)0.0993 (5)0.329 (9)H32A0.49360.55760.17290.493*H32B0.57770.47180.08460.493*H32C0.42790.53600.08020.493*B10.1334 (4)0.7004 (3)0.1088 (3)0.0328 (7)F10.2692 (3)0.7337 (2)0.1087 (2)0.0653 (7)F20.0565 (4)0.77528 (18)0.06303 (19)0.0726 (8)F30.0482 (2)0.69078 (16)0.21312 (14)0.0425 (4)F40.1548 (2)0.60215 (14)0.05601 (14)0.0417 (4)C290.4154 (3)−0.1153 (2)0.8800 (2)0.0294 (6)H29A0.4434−0.17860.90880.035*N60.4381 (2)−0.11307 (18)0.77614 (17)0.0240 (4)C300.3979 (3)−0.0203 (2)0.73583 (19)0.0216 (5)H30A0.4125−0.01790.66370.026*Atomic displacement parameters (Å2)U11U22U33U12U13U23Cu10.01949 (17)0.02608 (18)0.03104 (19)0.00154 (12)−0.01450 (13)−0.00219 (12)N10.0167 (9)0.0234 (10)0.0271 (10)0.0003 (8)−0.0096 (8)−0.0004 (8) N20.0161 (9)0.0239 (10)0.0299 (11)−0.0011 (8)−0.0115 (8)0.0022 (8)N30.0185 (10)0.0249 (11)0.0380 (12)−0.0013 (8)−0.0121 (9)0.0007 (9)N40.0146 (9)0.0292 (11)0.0289 (11)−0.0011 (8)−0.0099 (8)−0.0011 (8) N50.0154 (9)0.0236 (10)0.0273 (11)0.0013 (8)−0.0083 (8)−0.0017 (8) C10.0152 (10)0.0244 (12)0.0219 (11)−0.0006 (9)−0.0070 (9)−0.0017 (9) C20.0184 (11)0.0272 (12)0.0265 (12)0.0003 (9)−0.0091 (9)0.0022 (9)C30.0225 (12)0.0240 (12)0.0313 (13)−0.0022 (10)−0.0068 (10)0.0008 (10) C40.0201 (11)0.0290 (13)0.0295 (13)−0.0060 (10)−0.0081 (10)−0.0028 (10) C50.0171 (11)0.0315 (13)0.0255 (12)−0.0018 (10)−0.0087 (9)0.0004 (10) C60.0149 (10)0.0244 (12)0.0237 (11)0.0000 (9)−0.0059 (9)0.0017 (9)C70.0141 (10)0.0242 (12)0.0277 (12)0.0008 (9)−0.0080 (9)−0.0012 (9) C80.0227 (12)0.0249 (13)0.0428 (15)−0.0024 (10)−0.0161 (11)0.0018 (11) C90.0428 (17)0.0322 (15)0.0492 (18)0.0005 (13)−0.0168 (15)−0.0122 (13) C100.0187 (11)0.0287 (13)0.0336 (13)−0.0021 (10)−0.0133 (10)0.0078 (10) C110.0188 (11)0.0204 (11)0.0391 (14)−0.0017 (9)−0.0155 (10)0.0074 (10) C120.0233 (13)0.0239 (13)0.062 (2)−0.0019 (10)−0.0206 (13)−0.0026 (12) C130.0274 (14)0.0240 (13)0.067 (2)0.0042 (11)−0.0185 (14)−0.0142 (13) C140.0201 (12)0.0294 (14)0.0506 (17)0.0054 (10)−0.0128 (12)−0.0085 (12) C150.0188 (11)0.0237 (12)0.0334 (13)−0.0006 (9)−0.0136 (10)0.0010 (10) C160.0166 (11)0.0251 (12)0.0291 (12)−0.0006 (9)−0.0128 (10)0.0006 (9)C170.0182 (12)0.0389 (15)0.0330 (14)−0.0041 (11)−0.0112 (10)0.0081 (11) C180.0182 (12)0.0370 (15)0.0450 (16)−0.0076 (11)−0.0161 (11)0.0117 (12) C190.0247 (13)0.0316 (14)0.0442 (16)−0.0055 (11)−0.0232 (12)0.0062 (11) C200.0260 (13)0.0272 (13)0.0311 (13)−0.0010 (10)−0.0163 (11)0.0007 (10) C210.0165 (11)0.0188 (11)0.0300 (12)−0.0003 (9)−0.0097 (9)−0.0012 (9) C220.0162 (11)0.0235 (12)0.0287 (12)0.0022 (9)−0.0095 (9)−0.0034 (9) C230.0129 (11)0.0407 (15)0.0341 (14)−0.0028 (10)−0.0092 (10)−0.0014 (11) C240.0277 (14)0.0476 (18)0.0373 (15)−0.0150 (13)−0.0130 (12)−0.0007 (13) C250.0204 (12)0.0294 (13)0.0271 (13)0.0046 (10)−0.0037 (10)−0.0032 (10) C260.0146 (10)0.0285 (12)0.0242 (12)−0.0004 (9)−0.0037 (9)−0.0021 (9) C270.0305 (14)0.0385 (15)0.0249 (13)0.0033 (12)−0.0046 (11)−0.0073 (11) C280.0381 (16)0.0488 (18)0.0200 (12)−0.0009 (13)−0.0061 (11)0.0009 (11) N70.185 (8)0.191 (9)0.219 (10)−0.045 (7)0.062 (7)−0.061 (7) C310.110 (6)0.216 (9)0.097 (5)0.067 (5)0.046 (4)0.071 (5)C320.142 (9)0.268 (14)0.457 (17)0.053 (9)0.071 (12)0.198 (13)B10.0459 (19)0.0272 (15)0.0255 (15)−0.0008 (14)−0.0120 (13)0.0028 (11) F10.0552 (14)0.0650 (15)0.0721 (16)−0.0250 (12)−0.0073 (12)−0.0162 (12) F20.136 (2)0.0401 (11)0.0522 (13)0.0193 (13)−0.0523 (15)0.0049 (9)F30.0422 (10)0.0499 (11)0.0315 (9)0.0071 (8)−0.0087 (8)0.0014 (8)F40.0626 (12)0.0299 (9)0.0356 (9)−0.0032 (8)−0.0194 (9)−0.0026 (7) C290.0270 (13)0.0358 (14)0.0267 (13)−0.0018 (11)−0.0103 (11)0.0065 (11) N60.0182 (10)0.0277 (11)0.0269 (11)−0.0001 (8)−0.0087 (8)−0.0009 (8) C300.0173 (11)0.0269 (12)0.0212 (11)0.0005 (9)−0.0072 (9)−0.0011 (9) Geometric parameters (Å, º)Cu1—N1 2.018 (2)C14—H14A0.9300Cu1—N4 2.041 (2)C15—H15A0.9300Cu1—N6i 2.108 (2)C16—C21 1.394 (4)Cu1—N3ii 2.155 (2)C16—C17 1.397 (4) N1—C7 1.328 (3)C17—C18 1.383 (4) N1—C1 1.396 (3)C17—H17A0.9300 N2—C7 1.364 (3)C18—C19 1.396 (4) N2—C6 1.386 (3)C18—H18A0.9300 N2—C10 1.474 (3)C19—C20 1.392 (4) N3—C15 1.341 (3)C19—H19A0.9300 N3—C14 1.348 (4)C20—C21 1.390 (3) N3—Cu1iii 2.155 (2)C20—H20A0.9300 N4—C22 1.320 (3)C22—C23 1.487 (3) N4—C16 1.398 (3)C23—C24 1.522 (4) N5—C22 1.368 (3)C23—H23A0.9700 N5—C21 1.386 (3)C23—H23B0.9700 N5—C25 1.458 (3)C24—H24A0.9600 C1—C2 1.393 (3)C24—H24B0.9600 C1—C6 1.402 (3)C24—H24C0.9600 C2—C3 1.380 (4)C25—C26 1.509 (4) C2—H2A0.9300C25—H25A0.9700 C3—C4 1.403 (4)C25—H25B0.9700 C3—H3A0.9300C26—C27 1.387 (4) C4—C5 1.384 (4)C26—C30 1.390 (3) C4—H4A0.9300C27—C28 1.383 (4) C5—C6 1.392 (4)C27—H27A0.9300 C5—H5A0.9300C28—C29 1.374 (4) C7—C8 1.492 (4)C28—H28A0.9300 C8—C9 1.517 (4)N7—C31 1.223 (5) C8—H8A0.9700C31—C32 1.482 (5) C8—H8B0.9700C32—H32A0.9600 C9—H9A0.9600C32—H32B0.9600 C9—H9B0.9600C32—H32C0.9600 C9—H9C0.9600B1—F1 1.375 (4) C10—C11 1.511 (4)B1—F2 1.379 (4) C10—H10A0.9700B1—F4 1.387 (4) C10—H10B0.9700B1—F3 1.394 (4) C11—C12 1.383 (4)C29—N6 1.337 (3) C11—C15 1.398 (3)C29—H29A0.9300 C12—C13 1.390 (4)N6—C30 1.348 (3) C12—H12A0.9300N6—Cu1i 2.108 (2) C13—C14 1.382 (4)C30—H30A0.9300 C13—H13A0.9300N1—Cu1—N4126.94 (9)N3—C15—H15A118.1N1—Cu1—N6i101.41 (8)C11—C15—H15A118.1N4—Cu1—N6i104.97 (9)C21—C16—C17120.2 (2) N1—Cu1—N3ii118.24 (8)C21—C16—N4109.5 (2) N4—Cu1—N3ii99.80 (9)C17—C16—N4130.3 (2) N6i—Cu1—N3ii102.48 (9)C18—C17—C16117.4 (3) C7—N1—C1105.5 (2)C18—C17—H17A121.3C7—N1—Cu1128.08 (17)C16—C17—H17A121.3C1—N1—Cu1124.81 (16)C17—C18—C19121.7 (2) C7—N2—C6107.2 (2)C17—C18—H18A119.2C7—N2—C10128.2 (2)C19—C18—H18A119.2C6—N2—C10124.4 (2)C20—C19—C18121.8 (2) C15—N3—C14117.2 (2)C20—C19—H19A119.1C15—N3—Cu1iii119.66 (18)C18—C19—H19A119.1C14—N3—Cu1iii119.59 (19)C21—C20—C19115.9 (2) C22—N4—C16105.4 (2)C21—C20—H20A122.1C22—N4—Cu1127.69 (17)C19—C20—H20A122.1C16—N4—Cu1126.17 (17)N5—C21—C20131.3 (2) C22—N5—C21107.0 (2)N5—C21—C16105.6 (2) C22—N5—C25128.4 (2)C20—C21—C16123.0 (2) C21—N5—C25124.6 (2)N4—C22—N5112.5 (2) C2—C1—N1130.6 (2)N4—C22—C23123.8 (2) C2—C1—C6120.1 (2)N5—C22—C23123.7 (2) N1—C1—C6109.3 (2)C22—C23—C24111.8 (2) C3—C2—C1117.9 (2)C22—C23—H23A109.3C3—C2—H2A121.0C24—C23—H23A109.3C1—C2—H2A121.0C22—C23—H23B109.3C2—C3—C4121.4 (2)C24—C23—H23B109.3C2—C3—H3A119.3H23A—C23—H23B107.9C4—C3—H3A119.3C23—C24—H24A109.5C5—C4—C3121.6 (2)C23—C24—H24B109.5C5—C4—H4A119.2H24A—C24—H24B109.5C3—C4—H4A119.2C23—C24—H24C109.5C4—C5—C6116.6 (2)H24A—C24—H24C109.5C4—C5—H5A121.7H24B—C24—H24C109.5C6—C5—H5A121.7N5—C25—C26113.4 (2) N2—C6—C5132.0 (2)N5—C25—H25A108.9N2—C6—C1105.6 (2)C26—C25—H25A108.9C5—C6—C1122.4 (2)N5—C25—H25B108.9N1—C7—N2112.4 (2)C26—C25—H25B108.9N1—C7—C8122.6 (2)H25A—C25—H25B107.7N2—C7—C8124.9 (2)C27—C26—C30117.8 (2) C7—C8—C9110.5 (2)C27—C26—C25119.9 (2) C7—C8—H8A109.6C30—C26—C25122.3 (2) C9—C8—H8A109.6C28—C27—C26119.2 (3) C7—C8—H8B109.6C28—C27—H27A120.4C9—C8—H8B109.6C26—C27—H27A120.4H8A—C8—H8B108.1C29—C28—C27119.1 (3) C8—C9—H9A109.5C29—C28—H28A120.4C8—C9—H9B109.5C27—C28—H28A120.4H9A—C9—H9B109.5N7—C31—C32170.4 (9) C8—C9—H9C109.5C31—C32—H32A109.5H9A—C9—H9C109.5C31—C32—H32B109.5H9B—C9—H9C109.5H32A—C32—H32B109.5N2—C10—C11112.0 (2)C31—C32—H32C109.5N2—C10—H10A109.2H32A—C32—H32C109.5C11—C10—H10A109.2H32B—C32—H32C109.5。

Acta Crystallographica Section E Structure Reports Online

Acta Cryst.(2003).E 59,m23±m25DOI:10.1107/S1600536802022183Li,Li and Luo[CuCl(C 14H 21N 5)]ClO 4m23metal-organic papersActa Crystallographica Section EStructure Reports OnlineISSN 1600-5368[1-(Benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane]chlorocopper(II)perchlorateQing-Xiang Li,Yi-Zhi Li and Qin-Hui Luo*Coordination Chemistry Institute,State KeyLaboratory,of Coordination Chemistry,Nanjing University,Nanjing 210093,People's Republic of ChinaCorrespondence e-mail:llyyjz@Key indicatorsSingle-crystal X-ray study T =293KMean '(C±C)=0.004AÊR factor =0.036wR factor =0.069Data-to-parameter ratio =14.2For details of how these key indicators were automatically derived from the article,see /e.#2003International Union of Crystallography Printed in Great Britain ±all rights reservedIn the title complex,[Cu II Cl(C 14H 21N 5)]ClO 4,the Cu atom is located at the center of a distorted trigonal bipyramid of ®ve coordinating atoms (four N atoms and one Cl atom).Two N atoms are located in axial positions,and the other two N atoms and the Cl atom are in the equatorial plane.The Cu atom islocated 0.0670(2)AÊbelow the equatorial mentIn recent years,N-functionalized 1,4,7-triazacyclononanes (tacn)have attracted attention,since they afford versatile and ef®cient ligands.Some metal complexes involving such ligands have potential applications:the modeling of enzymes (Wain-wright,1997),radiotherapeutic agents and time-resolvedluminescence labels (CharbonnieÁre et al.,2001).Derivatives of tacn with pendant pyridines (Tamura et al.,2000),anilines (Fallis et al.,2000),imidazoles,pyrazoles (Di Vaira et al.,2000),etc .have been reported.However,the crystal structures of derivatives of tacn with benzimidazole have not yet been reported.Here we report the crystal structure of one such complex,viz .[1-(benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane]-chlorocopper(II)perchlorate,(I),which has potential phar-maceutical application as an SOD (superoxide dismutase)mimic.In this complex,the copper atom is located at the center of a distorted trigonal bipyramid of ®ve coordinating atoms (four N atoms and one chlorine atom).N2and N4are located in the axial positions,and N1,N3,Cl2are in the equatorial plane.The N2ÐCu1ÐN4angle is 164.01(9) ;the three axial-equatorial angles N2ÐCu1ÐN1,N2ÐCu1ÐN3,and N2ÐCu1ÐCl2are 83.55(8),83.43(9)and 94.26(7) ,respectively.In the equatorial plane,the angles N1ÐCu1ÐCl2,Cl2ÐCu1ÐN3and N3ÐCu1ÐN1are 153.09(6),123.14(6)and 83.37(8) ,respectively.The copper atom islocated 0.0670(2)AÊbelow the least-squares plane de®ned by N1,N3andCl2.The distance Cu1ÐCl2is 2.2828(9)AÊ.Of the four CuÐN bonds,the shortest is that to the pendant nitrogen,N4Received 14November 2002Accepted 2December 2002Online 19December 2002metal-organic papersm24Li,Li and Luo[CuCl(C 14H 21N 5)]ClO 4Acta Cryst.(2003).E 59,m23±m25[1.964(2)AÊ],whereas the average distance for the three bonds to the triazacyclononane-N atoms is 2.103(6)AÊ.This value compares well with the corresponding value of2.080(1)AÊin the related imidazole compound (Di Vaira et al.,2000).The crystal structure of the title complex is stabilized by hydrogen bonds of the type NÐH ÁÁÁO(perchlorate)and NÐH ÁÁÁCl,where Cl belongs to a neighboring cation (Table 1).Experimental1,4,7±Triazacyclononane (tacn)was prepared by a modi®ed literature method (Koyama &Yoshino,1972),while 2-chloromethylbenz-imidazole (cbz)was prepared according to the method of Rousek (1991).The title compound was synthesized as follows:to a methanolsolution of tacn (0.05mol)and cbz (0.05mol)was added a methanol solution of Cu(ClO 4)2Á6H 2O (0.05mmol),with stirring at re¯ux.The mixture was stirred continuously for 5h,and then cooled and ®ltered.Slow evaporation of the solution give a blue crystalline compound.Crystals suitable for X-ray analysis were obtained by diffusion of diethyl ether into an acetonitrile solution over a period of three days.Crystal data[CuCl(C 14H 21N 5)]ClO 4M r =457.80Monoclinic,P 21a na =10.336(1)A Êb =13.428(1)A Êc =13.051(1)AÊ =99.56(2)V =1786.2(3)AÊ3Z =4D x =1.702Mg m À3Mo K radiationCell parameters from 3169re¯ections =2.2±25.1 "=1.55mm À1T =293(2)K Block,blue0.3Â0.2Â0.2mmData collectionBruker APEX CCD area-detectordiffractometer 9and 3scansAbsorption correction:multi-scan (SADABS ;Bruker,2000)T min =0.696,T max =0.7339413measured re¯ections3334independent re¯ections 2636re¯ections with I >2'(I )R int =0.056 max =25.5 h =À11312k =À13316l =À14315Re®nementRe®nement on F 2R [F 2>2'(F 2)]=0.036wR (F 2)=0.069S =1.093334re¯ections 235parametersH-atom parameters constrained w =1/['2(F o 2)+(0.02P )2]where P =(F o 2+2F c 2)/3(Á/')max <0.001Á&max =0.39e A ÊÀ3Á&min =À0.38e AÊÀ3Table 1Hydrogen-bonding geometry (AÊ, ).D ÐH ÁÁÁA D ÐH H ÁÁÁA D ÁÁÁA D ÐH ÁÁÁA N2ÐH2C ÁÁÁCl2i0.91 2.49 3.361(2)160N3ÐH3C ÁÁÁO20.91 2.25 3.058(3)148N5ÐH5C ÁÁÁO2ii 0.86 2.29 3.009(3)141N5ÐH5C ÁÁÁCl2iii0.862.733.331(2)128Symmetry codes:(i)Àx Y Ày Y Àz ;(ii)12 x Y 12Ày Y z À12;(iii)1Àx Y Ày Y Àz .All H atoms were placed geometrically and re®ned with a ridingmodel.CÐH values were set to 0.97and 0.93AÊfor atoms C1ÐC7and C10ÐC13,respectively;NÐH =0.91AÊfor N2and N3,and 0.86AÊfor N5.U iso was constrained to be 1.2U eq of the carrier atom.Data collection:SMART (Bruker,2000);cell re®nement:SMART ;data reduction:SAINT (Bruker,2000);program(s)used to solve structure:SHELXTL (Bruker,2000);program(s)used to re®ne structure:SHELXTL ;molecular graphics:SHELXTL ;software used to prepare material for publication:SHELXTL .This project was supported by the National Science Foundation of China and The Nanjing University Talent Development Foundation (research grant No.020*******).ReferencesBruker (2000).SMART,SAINT,SADABS and SHELXTL (version 6.10).Bruker AXS Inc.,Madison,Wisconsin,USA.CharbonnieÁre,L.,Ziessel,R.,Guardigli,M.,Roda,A.,N.Sabbatini,N.&Cesario,M.(2001).J.Am.Chem.Soc.123,2436±2439.Di Vaira,M.,Mani,F.&Stoppioni,P .(2000).Inorg.Chim.Acta ,303,61±69.Fallis,I.A.,Farley,R.D.,Malik,K.M.A.,Murphy,D.M.&Smith,H.J.(2000).J.Chem.Soc.Dalton Trans.pp.3632±3639.Figure 2A view of the crystal packing along the a axis.Hydrogen bonds are shown as dashed lines.Figure 1View of the title complex,showing the labeling of the non-H atoms and 30%probability ellipsoids.H atoms have been omitted.Koyama,H.&Yoshino,T.(1972).Bull.Chem.Soc.Jpn,45,481±484. Rousek,J.P.(1991)mun.56,1358±1360.Tamura,M.,Urano,Y.,Kikuchi,K.,Higuchi,T.,Hirobe,M.&Nagano,T. (2000)anomet.Chem.611,586±592.Wainwright,K.P.(1997).Coord.Chem.Rev.166,35±90.Acta Cryst.(2003).E59,m23±m25Li,Li and Luo [CuCl(C14H21N5)]ClO4m25metal-organic papers。

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J.European Polymer JournalEurophys. Lett.Europhysics LettersExp. FluidsExperiments in FluidsExp. Therm Fluid Sci.Experimental Thermal and Fluid ScienceExplor. Min. Geol.Exploration and Mining Geology.::TOP::.FFaraday Discuss.Faraday DiscussionsFASEB J.FASEB JournalFatigue Fract. Eng. Mater. Struct.Fatigue and Fracture of Engineering Materials and StructuresFEBS Lett.FEBS LettersFEMS Immunol. Med. Microbiol.FEMS Immunology And Medical Microbiology FEMS Microbiol. Ecol.FEMS Microbiology EcologyFEMS Microbiol. Lett.FEMS Microbiology LettersFEMS Microbiol. Rev.FEMS Microbiology ReviewFerroelectr. Rev.Ferroelectrics ReviewFerroelectr. Lett.Ferroelectrics LettersFett - LipidFett - LipidFiber Integr. Opt.Fiber and Integrated OpticsField Anal. Chem. Technol.Field Analytical Chemistry and Technology.Filtr. Sep.Filtration and SeparationFiz. Met. Metalloved.Fizika Metallov i MetallovedenieFluid/Part. Sep. J.Fluid/Particle Separation JournalFluid Phase Equilib.Fluid Phase EquilibriaFold Des.Folding and DesignFood Addit. Contam.Food Additives and ContaminantsFood Biotechnol.Food BiotechnologyFood Chem.Food ChemistryFood Chem. Toxicol.Food and Chemical ToxicologyFood Sci. Technol. Int.Food Science and Technology InternationalFree Radical Biol. Med.Free Radical Biology and MedicineFree Radical Res.Free Radical ResearchFresenius Environ. Bull.Fresenius Environment bulletinFresenius J. Anal. Chem.Fresenius Journal of Analytical ChemistryFront Sci. Ser.Frontier Science SeriesFuel Process. Technol.Fuel Processing TechnologyFuel Sci. Technol. Int.Fuel Science and Technology InternationalFullerene Sci. Technol.Fullerene Science and TechnologyFunct. Integr. GenomicsFunctional and Integrative GenomicsFundam. Appl. Toxicol.Fundamental and Applied ToxicologyFusion Eng. Des.Fusion Engineering and DesignFusion Technol.Fusion Technology.::TOP::.GGalvanotechnikGalvanotechnikGas Sep. Purif.Gas Separation and PurificationGazz. Chim. Ital.Gazzetta Chimica ItalianaGefahrstoffe - Reinhalt. LuftGefahrstoffe Reinhaltung der LuftGenet. Anal. - Biomol. Eng.Genetic Analysis - Biomolecular EngineeringGeochem. Geophys. Geosyst. Geochemistry, Geophysics, GeosystemsGeochem. J.Geochemical JournalGeochem. Trans.Geochemical TransactionsGeochem.: Explor. Environ., Anal. Geochemistry: Exploration, Environment, AnalysisGeochim. Cosmochim. ActaGeochimica et Cosmochimica ActaGeol GeofizGeologiya i GeofizikaGeomicrobiol. J.Geomicrobiology JournalGlass Ceram.Glass and CeramicsGlass Phys. ChemGlass Physics and ChemistryGlass Res.Glass ResearchGlass Sci. Technol.Glass Science and TechnologyGlass Technol.Glass TechnologyGlobal Biogeochem. CyclesGlobal Biogeochemical CyclesGlobal J. Pure Appl. Sci.Global Journal of Pure and Applied SciencesGlycoconjugate J.Glycoconjugate JournalGreen Chem.Greem ChemistryGround Water Monit. Rem.Ground Water Monitoring and Remediation .::TOP::.HHandb. Exp. Pharmacol.Handbook of Experimental PharmacologyHazard. Waste Hazard. Mater.Hazardous Waste and Hazardous MaterialsHeIv. Chim. ActaHeIvetica Chimica ActaHealth Phys. Health PhysicsHeat Mass Transfer.Heat and Mass TransferHeat Treat. Met.Heat Treatment of MetalsHeteroat. ChemHeteroatom ChemistryHeterocycl. Commun.Heterocyclic CommunicationsHeterogen. Chem. Rev.Heterogeneous Chemistry ReviewsHigh Energ. Chem.High Energy ChemistryHigh Perform. Polym.High Performance PolymersHigh Temp. Mater. Processes (London)High Temperature Materials and ProcessesHigh Temp. Mater. Processes (New York) High Temperature Material ProcessesHolz Roh Werkst.Holz als Roh und WerkstoffHoppe-Seyler's Z. Physiol. Chem.Hoppe-Seyler's Zeitschrift fur Physiologische ChemieHRC J. High Resolut. Chromatogr.HRC Journal of High Resolution ChromatographyHung. J. Ind. Chem.Hungarian Journal of Industrial ChemistryHydrocarbon Process., Int. Ed. Hydrocarbon Processing, International Edition。

SCI期刊全称和缩写

期刊名全称和缩写对照Journal Titles and AbbreviationsAAcc. Chem. Res.Accounts of Chemical Research ACH - Models Chem.ACH - Models in ChemistryACI Mater. J.ACI Materials JournalACS Symp. Ser. ACS Symposium SeriesActa Biochim. Pol.Acta Biochimica PolonicaActa Biotechnol.Acta BiotechnologicaActa Chem. Scand. Acta Chemica Scandinavica Acta Chim. Sinica Acta Chimica SinicaActa Cienc. Indica, Chem.Acta Cienceia Indica Chemistry Acta Cienc. Indica, Phys.Acta Ciencia Indica PhyicsActa Crystallogr., Sect. A: Found. Crystallogr. Acta Crystallographica Section A: FoundationsActa Crystallogr., Sect. B: Struct. Sci Acta Crystallographica Section B: Structural ScienceActa Crystallogr., Sect. C: Cryst. Struct. Commun.Acta Crystallographica Section C: Crystal Structure CommunicationsActa Crystallogr., Sect D: Biol. Crystallogr.Acta Crystallographica Section D: Biological CrystallographyActa Crystallogr. Sect. E: Struct. Rep. Online Acta Crystallographica Section E Structure Reports OnlineActa Hydroch. Hydrob.Acta Hydrochimica et Hydrobiologica Acta Mater.Acta MaterialiaActa Metall.Acta MetallurgicaActa Phys. Pol., A Acta Physica Polonica AActa Phys. Pol., B Acta Physica Polonica BActa Polym.Acta PolymericaActa Polytech. Scand., Chem. Technol. Ser Acta Polytechnica Scandinavica - Chemical Technology SeriesAdhes. Age Adhesives AgeAdsorpt. Sci. Technol.Adsorption Science and Technology Adv. Appl. Microbiol.Advances in Applied MicrobiologyAdv. At. Mol. Opt. Phy.Advances in Atomic Molecular and Optical PhysicsAdv. Biochem. Eng./Biotechnol.Advances in Biochemical Engineering / BiotechnologyAdv. Carbohydr. Chem. Biochem.Advances in Carbohydrate Chemistry and BiochemistryAdv. Chem. Phys.Advances in Chemical PhysicsAdv. Chem. Ser.Advances in Chemistry SeriesAdv. Chromatogr.Advances in ChromatographyAdv. Colloid Interface Sci.Advances in Colloid and Interface Science Adv. Compos. Mater Advanced Composite MaterialsAdv. Cryog. Eng. Advances in Cryogenic Engineering Adv. Eng. Mater.Advanced Engineering MaterialsAdv. Enzyme Regul.Advances in Enzyme RegulationAdv. Enzymol. Relat. Areas Mol. Biol.Advances in Enzymology and Related Areas of Molecular BiologyAdv. Filtr. Sep. Technol. Advances in Filtration and Separation TechnologyAdv. Funct. Mater.Advanced Functional MaterialsAdv. Heterocycl. Chem.Advances in Heterocyclic ChemistryAdv. Inorg. Chem.Advances in Inorganic ChemistryAdv. Mass Spectrom.Advances in Mass SpectrometryAdv. Synth. Catal.Advanced Synthesis and CatalysisAdv. Mater. Advanced MaterialsAdv. Mater. Opt. Electron.Advanced Materials for Optics and Electronics Adv. Mater. Processes Advanced Materials and ProcessesAdv. Mater. Res.Advances in Materials ResearchAdv. Organomet. Chem.Advances in Organometallic Chemistry Adv. Phys. Org. Chem.Advances in Physical Organic Chemistry Adv. Polym. Sci.Advances in Polymer ScienceAdv. Polym. Tech.Advances in Polymer TechnologyAdv. Powder Technol.Advanced Powder TechnologyAdv. Powder. Metall. Part. Mater.Advances in Powder Metallurgy and Particulate MaterialsAdv. Protein Chem.Advances in Protein Chemistry Adv. Quantum Chem.Advances in Quantum ChemistryAdv. Second Messenger Phosphoprotein Res.Advances in Second Messenger and Phosphoprotein ResearchAdv. Space Res.Advances in Space Research Adv. X-Ray Anal.Advances in X-Ray AnalysisAdverse Drug React. Toxicol. Rev.Adverse Drug Reactions and Toxicological ReviewsAerosol Sci. Technol.Aerosol Science and Technology AlChE J. AIChE JournalAlChE Symp. Ser. AIChE Symposium SeriesAm. Ceram. Soc. Bull. American Ceramic Society BulletinAm. Ind. Hyg. Assoc. J. American Industrial Hygiene Association JournalAm. J. Respir. Cell Mol. Biol. American Journal of Respiratory Cell and Molecular BiologyAm. Lab. American LaboratoryAm. Mineral. American MineralogistAmmonia Plant Saf. Relat.FacilAmmonia Plant Safety and Related Facilities An. Asoc. Quim. Argent.Anales de la Asociacion Quimica Argentina An. Quim.Anales de QuimicaAnal. Biochem. Analytical BiochemistryAnal. Chem. Analytical ChemistryAnal. Chim.Annali di ChimicaAnal. Chim. Acta Analytica Chimica ActaAnal. Commun.Analytical CommunicationsAnal. Lett. Analytical LettersAnal. Sci. Analytical SciencesAngew. Chem. Int. Ed.Angewandte Chemie International Edition Angew. Makromol. Chem. Angewandte Makromolekulare Chemie Ann. Chim. (Rome)Annali di ChimicaAnn. Chim. - Sci. Mat.Annales de Chimie - Science des Materiaux Ann. Clin. Biochem.Annals of Clinical BiochemistryAnn. N.Y. Acad. Sci. Annals of the New York Academy of Sciences Annu. Rep. Med. Chem.Annual Reports in Medicinal ChemistryAnnu. Rep. Prog. Chem. Sect. A: Inorg. Chem.Annual Reports on the Progress of Chemistry, Section A: Inorganic ChemistryAnnu. Rep. Prog. Chem. Sect. B: Org. Chem.Annual Reports on the Progress of Chemistry, Section B: Organic ChemistryAnnu. Rep. Prog. Chem. Sect. C: Phys. Chem.Annual Reports on the Progress of Chemistry, Section C: Physical ChemistryAnnu. Rev. Biochem Annual Review of BiochemistryAnnu. Rev. Biophys. Biomol. Struct.Annual Review of Biophysics and Biomolecular StructureAnnu. Rev. Cell Dev. Biol.Annual Review of Cell and Developmental BiologyAnnu. Rev. Energy Env.Annual Review of Energy and the EnvironmentAnnu. Rev. Mater. Sci.Annual Review of Materials ScienceAnnu. Rev. Pharmacool. Toxicol.Annual Review of Pharmacology and ToxicologyAnnu. Rev. Phys. Chem.Annual Review of Physical Chemistry Anti-Cancer Drug Des.Anti-Cancer Drug DesignAnticancer Res. Anticancer ResearchAntimicrob. Agents Chemother. Antimicrobial Agents and ChemotherapyAntisense Nucleic Acid Drug Dev.Antisense and Nucleic Acid Drug DevelopmentAntiviral Chem. Chemother.Antiviral Chemistry and Chemotherapy Appita J.Appita JournalAppl. Biochem. Biotechnol. Applied Biochemistry and Biotechnology Appl. Catal., A Applied Catalysis AAppl. Catal., B Applied Catalysis BAppl. Compos. Mater.Applied Composite MaterialsAppl. Environ. Microbiol. Applied and Environment Microbiology Appl. Geochem.Applied GeochemistryAppl. Magn. Reson.Applied Magnetic ResonanceAppl. Microbiol. Biotechnol. Applied Microbiology and Biotechnology Appl. Opt. Applied OpticsAppl. Organomet. Chem.Applied Organometallic Chemistry Appl. Phys. A Applied Physics AAppl. Phys. B Applied Physics BAppl. Phys. Lett. Applied Physics LettersAppl. Radiat. Isot. Applied Radiation and IsotopesAppl. Sci. Res.Applied Scientific ResearchAppl. Spectrosc. Applied SpectroscopyAppl. Supercond. Applied SuperconductivityAppl. Surf. Sci. Applied Surface ScienceAppl. Therm. Eng.Applied Thermal EngineeringAquat. Toxicol.Aquatic ToxicologyArch. Biochem. Biophys. Archives of Biochemistry and BiophysicsArch. Environ. Contam. Toxicol. Archives of Environment Contamination and ToxicologyArch. Environ. Health Archives of Environment HealthArch. Insect Biochem. Physiol.Archives of Insect Biochemistry and PhysiologyArch. Microbiol. Archives of MicrobiologyArch. Pharm. Archiv der PharmazieArch. Pharmacal Res.Archives of Pharmacal Research Arch. Physiol. Biochem.Archives of Physiology and Biochemistry Arch. Toxicol. Archives of ToxicologyArch. Virol Archives of VirologyArtif. Cells, Blood Substitues, Immobilization Biotechnol.Artificial Cells Blood Substitutes and Immobilization BiotechnologyArzneim.-Forsch. Arzneimittel-Forschung/Drug Research Asian J. Chem. Asian Journal of ChemistryAsian J. Spectro. Asian Journal of SpectroscopyASTM Spec. Tech. Publ. ASTM Specical Technical Publication Astron. Astrophys. Astronomy and AstrophysicsAstron. J. Astronomy JournalAstrophys J. Astrophysics JournalAt. Data Nucl. Data Tables Atomic Data and Nuclear Data Tables At. Energ. Atomic EnergyAt. Spectrosc.Atomic SpectroscopyAtmos. Environ.Atmospheric EnvironmentAtomization Sprays Atomization and SpraysAust. J. Chem.Australian Journal of ChemistryBBehav. Pharmacol. Behavioural PharmacologyBer.Chemische BerichteBer. Bunsen-Ges. Phys. Chem Berichte der Bunsen-Gesellschaft PhysicalChemistry Chemical Physics Biocatal. Biotransform.Biocatalysis and Biotransformation Biochem. Arch.Biochemical ArchivesBiochem. Biophys. Res. Commun. Biochemical and Biophysical Research CommunicationsBiochem. Cell Biol.Biochemistry and Cell Biology-Biochimie et Biologie CellulaireBiochem. Eng. J.Biochemical Engineering Journal Biochem. Genet.Biochemical GeneticsBiochem. J Biochemical JournalBiochem. Med. Metab. Biol.Biochemical Medicine and Metabolic BiologyBiochem. Mol. Biol. Int. Biochemistry and Molecular Biology InternationalBiochem. Mol. Med.Biochemical and Molecular Medicine Biochem. Pharmacol. Biochemical Pharmacology Biochem. Soc. Symp.Biochemical Society Symposium Biochem. Soc. Trans.Biochemical Society Transactions Biochem. Syst. Ecol. Biochemical Systematics and Ecology Biochim. Biophys. Acta Biochimica et Biophysica Acta Bioconjugate Chem.Bioconjugate Chemistry Bioelectrochem. Bioenerg.Bioelectrochemistry and Bioenergetics Biog. Amines Biogenic AminesBiol. Chem.Biological ChemistryBiol. Chem. Hoppe-Seyler Biological Chemistry Hoppe-Seyler Biol. Membr. Biological MembranesBiol. Pharm. Bull. Biological and Pharmaceutical Bulletin Biol. Trace Elem. Res.Biological Trace Element Research Biomass Bioenergy Biomass and BioenergyBiomed. Chromatogr.Biomedical ChromatographyBio-Med. Mater. Eng.Bio-Medical Materials and Engineering Biomed. Microdevices Biomedical MicrodevicesBiomol. Eng Biomolecular EngineeringBioorg. Chem.Bioorganic ChemistryBioorg. Khim Bioorganicheskaya Khimiya (Russian Journal of Bioorganic Chemistry)Bioorg. Med. Chem.Bioorganic and Medicinal ChemistryBioorg. Med. Chem. Lett. Bioorganic and Medicinal Chemistry Letters Biopharm. Drug Dispos.Biopharmaceutics and Drug Disposition Biophys. Chem.Biophysical ChemistryBiophys. J .Biophysical JournalBioprocess. Eng.Bioprocess EngineeringBiorem. J.Bioremediation JournalBioresour. Technol. Bioresource TechnologyBiosci. Rep.Bioscience ReportsBiosci., Biotechnol., Biochem. Bioscience Biotechnology and Biochemistry Biosens. Bioelectron.Biosensors and BioelectronicsBiotech. Histochem.Biotechnic and Histochemistry Biotechnol. Adv.Biotechnology AdvancesBiotechnol. Appl. Biochem.Biotechnology and Applied Biochemistry Biotechnol. Bioeng.Biotechnology and BioengineeringBiotechnol. Biotechnol. Equip.Biotechnology and Biotechnological EquipmentBiotechnol. Lett Biotechnology LettersBiotechnol. Progr.Biotechnology ProgressBiotechnol. Tech. Biotechnology TechniquesBol. Soc. Chil. Quim.Boletin de la Sociedad Chilena de Quimica Br. Ceram. Trans.British Ceramic TransactionsBr. Corros. J.British Corrosion JournalBr. J. Pharmacol. British Jornal of PharmacologyBrennst.-Warme-Kraft Brennstoff-Warme-KraftBull. Chem. Soc. Jpn. Bulletin of the Chemical Society of Japan Bull. Electrochem.Bulletin of ElectrochemistryBull. Environ. Contam. Toxicol. Bulletin of Environment Contamination and ToxicologyBull. Hist. Chem.Bulletin for the History of Chemistry Bull. Exp. Biol. Med.Bull. Korean Chem. Soc. Bulletin of the Korean Chemical Society Bull. Mater. Sci.Bulletin of Materials ScienceBull. Pol. Acad. Sci., Chem.Bulletin of the Polish Academy of Sciences ChemistryBull. Soc. Chim. Belg.Bulletin des Societes Chimiques Belges Bull. Soc. Chim. Fr. Bulletin de la Societe Chimique de FranceCC.R. Acad. Sci., Ser. III Comptes Rendus de l' Academie des Sciences Serie III: Sciences de la VieC.R. Acad. Sci., Ser. IIa: Sci. Terre Planets Comptes Rendus de l' Academie des Sciences Serie IIa:Sciences de la Terre et des PlanetsC.R. Acad. Sci., Ser. IIb: Mec., Phys., Chim., ptes Rendus de l' Academie des Sciences Serie IIb:Mecanique Physique Chimie AstronomieC.R. Acad. Sci., Ser. IIc: ptes Rendus de l' Academie des Sciences Serie IIc:ChemieCah. Inf. Tech./Rev Metall Cahiers d'Informations Techniques / Revue de MetallurgieCalphad Calphad - Computer Coupling of Phase Diagrams and ThermochemistryCan. Ceram. Q.Canadian Ceramics QuarterlyCan. J. Anal. Sci. Spectros.Canadian Journal of Analytical Sciences and SpectroscopyCan. J. Biochem.Canadian Journal of BiochemistryCan. J. Chem. Canadian Journal of ChemistryCan. J. Chem. Eng. Canadian Journal of Chemical Engineering Can. J. Microbiol. Canadian Journal of MicrobiologyCan. J. Phys. Canadian Journal of PhysicsCan. J. Physiol. Pharmacol. Canadian Journal of Physiology and PharmacologyCan. Metall. Q.Canadian Metallurgical QuarterlyCan. Min. J.Canadian Mining JournalCan. Mineral. Canadian MineralogistCarbohydr. Chem.Carbohydrate ChemistryCarbohydr. Lett.Carbohydrate LettersCarbohydr. Polym.Carbohydrate PolymersCarbohydr. Res. Carbohydrate ResearchCat. Rev. - Sci. Eng.Catalysis Reviews -Science and Engineering Catal. Commun.Catalysis CommunicationsCatal. Lett. Catalysis LettersCatal. Today Catalysis TodayCell Biochem. Funct.Cell Biochemistry and Function Cell. Physiol. Biochem.Cellular Physiology and Biochemistry Cell. Polym.Cellular PolymersCellul. Chem. Technol.Cellulose Chemistry and Technology Cem. Concr. Compos.Cement and Concrete Composites Cem. Concr. Res.Cement and Concrete Research Ceram. Int.Ceramics InternationalCeram. Silik.Ceramics - SilikatyCeram. Trans.Ceramic TransactionsCereal Chem. Cereal ChemistryChem. -Anlagen Verfahren Chemie Anlagen und Verfahren Chem. Anal. (Warsaw)Chemia AnalitycznaChem. Aust.Chemistry in AustraliaChem. Ber. Chemische BerichteChem. Ber. Recl.Chemische Berichte-RecueilChem. Biochem. Eng. Q.Chemical and Biochemical Engineering QuarterlyChem. Biol. Interact. Chemico-Biological InteractionsChem. Br.Chemistry in BritainChem. Commun.Chemical CommunicationsChem. Eng. (London)Chemical Engineer (London)Chem. Eng. (New York)Chemical Engineering (New York)Chem. Eng. Commun. Chemical Engineering Communications Chem. Eng. J.Chemical Engineering JournalChem. Eng. News Chemical and Engineering NewsChem. Eng. Process.Chemical Engineering and Processing Chem. Eng. Prog. Chemical Engineering ProgressChem. Eng. Res. Des.Chemical Engineering Research and Design Chem. Eng. Sci. Chemical Engineering ScienceChem. Eng. Technol.Chemical Engineering and Technology Chem. Eur. J.Chemistry- A European JournalChem. Express Chemistry ExpressChem. Fibers Int.Chemical Fibers InternationalChem. Eur. J.Chemistry A European JournalChem. Geol. Chemical GeologyChem. Heterocycl. Compd.Chemistry of Heterocyclic Compounds Chem. Ind. (london)Chemistry and IndustryChem. Ing. Tech. Chemie Ingenieur TechnikChem. Lett. Chemistry LettersChem. Listy Chemicke ListyChem. Mater. Chemistry of MaterialsChem. Nat. Compd.Chemistry of Natural CompoundsChem. Pap. - Chem. Zvesti Chemical Papers - Chemicke Zvesti Chem. Pharm. Bull. Chemical and Pharmaceutical Bulletin Chem. Phys. Chemical PhysicsChem. Phys. Carbon Chemistry and Physics of CarbonChem. Phys. Lett. Chemical Physics LettersChem. Phys. Lipids Chemistry and Physics of LipidsChem. Process.Chemical ProcessingChem. Res. Toxicol. Chemical Research in ToxicologyChem. Rev.Chemical ReviewsChem. Senses Chemical SensesChem. Soc. Rev.Chemical Society ReviewsChem. SpeciationBioavailabilityChemical Speciation and Bioavailability Chem. Tech.ChemTechChem. Tech. (Leipzig)Chemische TechnikChem. Technol. Fuels Oils Chemistry and Technology of Fuels and Oils Chem. Vap. Deposition Chemical Vapor DepositionChem. Week Chemical WeekChem. unserer Zeit Chemie in unserer ZeitChemom. Intell. Lab. Syst.Chemometrics and Intelligent Laborary SystemsChin. Chem. Lett. Chinese Chemical LettersChin. J. Chem .Chinese Journal of ChemistryChin. J. Chem. Eng.Chinese Journal of Chemical Engineering Chin. J. Nucl. Phys. Chinese Journal of Nuclear Physics Chin. J. Polym. Sci.Chinese Journal of Polymer Science Chin. Sci. Bull. Chinese Science Bulletin Chromatogr. Sci. Ser.Chromatographic Science SeriesCIM Bull.CIM BulletinClays Clay Miner. Clays and Clay Minerals Clin. Biochem.Clinical Biochemistry Clin. Chem. Clinical Chemistry Clin. Chim. Acta Clinica Chimica ActaCollect. Czech. Chem. Commun. Collection of Czechoslovak Chemical CommunicationsColloid J.Colloid JournalColloid. Polym. Sci. Colloid and Polymer Science Colloids Surf., A Colloids and Surfaces A Colloids Surf., B Colloids and Surfaces BComb. Chem. High Throughput Screening Combinatorial Chemistry and High Throughput ScreeningCombust. Flame Combustion and FlameCombust. Sci. Technol. Combustion Science and Technology Comments Inorg. ments on Inorganic ChemistryComp. Biochem. Physiol. A: parative Biochemistry and Physiology A: PhysiologyComp. Biochem. Physiol. B: Biochem. Mol. parative Biochemistry and Physiology B: Biochemistry and Molecular BiologyComp. Biochem. Physiol. C: Pharmacol. Toxicol. Comparative Biochemistry and Physiology C: Pharmacology Toxicology and EndocrinologyCompos. posites EngineeringCompos. Interfaces Composite InterfacesCompos. Sci. posites Science and Technology Compos. posite StructuresComposites Part A Composites Part A Applied Science and ManufacturingComposites Part B Composites Part B Engineering Comput. Chem. (Oxford)Computers and Chemistry Comput. Chem. puters and Chemical Engineering Comput. Mater. putation Materials Science Comput. Phys. puter Physics CommunicationsComput. Theor. Polym. putational and Theoretical Polymer ScienceConcepts Magn. Reson.Concepts in Magenetic ResonanceConcr. Eng. Int.Concrete Engineering InternationalConcr. Int.Concrete InternationalConcr. Sci. Eng.Concrete Science and Engineering Condens. Matter Phys.Condensed Matter PhysicsCondens. Matter Theor.Condensed Matter TheoriesContinuum Mech. Thermodyn.Continuum Mechanics and Thermodynamics Contrib. Mineral. Petrol. Contributions to Mineralogy and Petrology Coord. Chem. Rev.Coordination Chemistry ReviewsCorros. Rev. Corrosion ReviewsCorros. Sci. Corrosion ScienceCPP Chem. Plants andProcess.CPP Chemical Plants and ProcessingCrit. Rev. Anal. Chem.Critical Reviews in Analytical ChemistryCrit. Rev. Biochem. Mol. Biol.Critical Reviews in Biochemistry and Molecular BiologyCrit. Rev. Biotechnol.Critical Reviews in BiotechnologyCrit. Rev. Env. Sci. Technol.Critical Reviews in Environment Science and TechnologyCrit. Rev. Solid State Mater. Sci.Critical Reviews in Solid State and Materials SciencesCrit. Rev. Toxicol.Critical Reviews in Toxicology Croat. Chem. Acta Croatica Chemica ActaCryst. Eng. Crystal EngineeringCryst. Growth Des.Crystal Growth and DesignCryst. Res. Technol. Crystal Research and Technology Curr. Opin. Biotechnol.Current Opinion in Biotechnology Curr. Opin. Chem. Biol.Current Opinion in Chemical BiologyCurr. Opin. Colloid Interface Sci.Current Opinion in Colloid and Interface ScienceCurr. Opin. Pharmacol.Current Opinion in PharmacologyCurr. Opin. Solid State Mater. Sci.Current Opinion in Solid State and Materials ScienceCurr. Org. Chem.Current Organic ChemistryCurr. Plant Sci. Biotechnol. Agric. Current Plant Science in Biotechnology and AgricultureCurr. Top. Membr.Current Topics in MembranesCurr. Top. Med. Chem.Current Topics in Medicinal ChemistryDDent. Mater.Dental MaterialsDiamond Films Technol. Diamond Films and TechnologyDiamond Relat. Mater. Diamond and Related MaterialsDokl. Akad. Nauk Doklady Akademii NaukDrug Chem. Toxicol.Drug and Chemical ToxicologyDrug Dev. Ind. Pharm. Drug Development and Industrial Pharmacy Drug Dev. Res. Drug Development ResearchDrug Discovery Today Drug Discovery TodayDrying Technol.Drying TechnologyEEarth. Planet. Sci. Lett. Earth and Planetary Science Letters Ecol. Eng.Ecological EngineeringEcon. Geol. Economic Geology and the Bulletin of the Society of Economic GeologistsEcotoxicol. Environ. Saf.Ecotoxicology and Environment Safety Educ. cation in ChemistryElectro- Magnetobiol.Electro- and Magnetobiology Electrochem. Commun.Electrochemistry Communications Electrochem. Soc. Interface Electrochemical Society Interface Electrochem. Solid-State Lett.Electrochemical and Solid-State Letters Electrochim. Acta Electrochimica ActaElectron. Lett Electronics LettersElectron Technol.Electronic TechnologyEMBO J. EMBO JournalEnergy Convers. Manage.Energy Conversion and Management Energy Fuels Energy and FuelsEng. Min. J.Engineering and Mining JournalEnviron. Carcinog. Ecotoxicol. Rev.Environment Carcinogenesis and Ecotoxicology ReviewsEnviron. Geochem. Health Environmental Geochemistry and Health Environ. Geol.Environmental GeologyEnviron. Health Perspect.Environmental Health Perspectives Environ. Microbiol.Environmental MicrobiologyEnviron. Monit. Assess.Environmental Monitoring and Assessment Environ. Pollut.Environmental PollutionEnviron. Prog.Environmental ProgressEnviron. Res.Environmental ResearchEnviron. Sci. Technol. Environmental Science and Technology Environ. Technol. Environmental TechnologyEnviron. Toxicol. Chem. Environmental Toxicology and Chemistry Environ. Toxicol. Pharmacol.Environmental Toxicology and Pharmacology Environ. Toxicol. Water Qual.Environmental Toxicology and Water Quality Enzyme Microb. Technol. Enzyme and Microbial TechnologyEnzyme Protein Enzyme and ProteinErdol and Kohle Erdgas,Petrochem.Erdol and Kohle Erdgas, PetrochemieEur. J. Biochem. European Journal of BiochemistryEur. J. Clin. Chem. Clin. Biochem. European Journal of Clinical Chemistry and Clinical BiochemistryEur. J. Inorg. Chem.European Journal of Inorganic ChemistryEur. J. Lipid Sci. Technol.European Journal of Lipid Science and TechnologyEur. J. Mass Spectrom.European Journal of Mass Spectrometry Eur. J. Med. Chem. European Journal of Medical Chemistry Eur. J. Mineral. European Journal of MineralogyEur. J. Org. Chem. European Journal of Organic Chemistry Eur. J. Pharmacol. European Journal of PharmacologyEur. J. Solid State Inorg. Chem.European Journal of Solid State and Inorganic ChemistryEur. Mass Spectrom.European Mass SpectrometryEur. Polym. J. European Polymer JournalEurophys. Lett.Europhysics LettersExp. Fluids Experiments in FluidsExp. Therm Fluid Sci.Experimental Thermal and Fluid Science Explor. Min. Geol.Exploration and Mining GeologyFFaraday Discuss.Faraday Discussions FASEB J. FASEB JournalFatigue Fract. Eng. Mater. Struct. Fatigue and Fracture of Engineering Materials and StructuresFEBS Lett. FEBS LettersFEMS Immunol. Med.Microbiol.FEMS Immunology And Medical Microbiology FEMS Microbiol. Ecol. FEMS Microbiology EcologyFEMS Microbiol. Lett. FEMS Microbiology LettersFEMS Microbiol. Rev. FEMS Microbiology ReviewFerroelectr. Rev.Ferroelectrics ReviewFerroelectr. Lett.Ferroelectrics LettersFett - Lipid Fett - LipidFiber Integr. Opt.Fiber and Integrated OpticsField Anal. Chem. Technol.Field Analytical Chemistry and Technology. Filtr. Sep.Filtration and SeparationFiz. Met. Metalloved. Fizika Metallov i MetallovedenieFluid/Part. Sep. J.Fluid/Particle Separation JournalFluid Phase Equilib.Fluid Phase EquilibriaFold Des.Folding and DesignFood Addit. Contam.Food Additives and ContaminantsFood Biotechnol.Food BiotechnologyFood Chem. Food ChemistryFood Chem. Toxicol. Food and Chemical ToxicologyFood Sci. Technol. Int.Food Science and Technology International Free Radical Biol. Med. Free Radical Biology and MedicineFree Radical Res.Free Radical ResearchFresenius Environ. Bull.Fresenius Environment bulletinFresenius J. Anal. Chem. Fresenius Journal of Analytical Chemistry Front Sci. Ser. Frontier Science SeriesFuel Process. Technol. Fuel Processing TechnologyFuel Sci. Technol. Int. Fuel Science and Technology International Fullerene Sci. Technol.Fullerene Science and TechnologyFunct. Integr. Genomics Functional and Integrative Genomics Fundam. Appl. Toxicol. Fundamental and Applied ToxicologyFusion Eng. 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Acta Crystallographica Section A Foundations of

# 2004 International Union of Crystallography Printed in Great Britain ± all rights reserved
The theory of magnetic symmetry in quasicrystals, described in a companion paper [Lifshitz & Even-Dar Mandel (2004). Acta Cryst. A60, 167±178], is used to enumerate all three-dimensional octagonal spin point groups and spin-spacegroup types and calculate the resulting selection rules for neutron diffraction experiments.
Acta Cryst. (2004). A60, 179–194
Even-Dar Mandel and Lifshitz
¯
Magnetic symmetry of octagonal quasicrystals
research papers
Acta Crystallographica Section A
electronic reprint
Acta Crystallographica Section A
Foundations of Crystallography
ISSN 0108-7673
Editor: D. Schwarzenbach
Symmetry of magnetically ordered three-dimensional octagonal quasicrystals

英文杂志-简写

期刊名称简写-全称索引new!(吐血推荐,好用就支持啊!)--------------------------------------------------------------------------------作者: zwz1012 (站内联系TA) 收录: 2006-04-03 发布: 2006-04-03为解决平时查资料过程中，经常遇到期刊名称简写，而不知道全称而无法查找文献的困难，以下提供了常用期刊的名称简写--全称对照。

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Acta Crystallographica Section B Structural Science

Acta Crystallographica Section B StructuralScienceISSN0108-7681Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-O,O'-dimethyldopamineShigeru Ohba a*and Yoshikatsu Ito ba Department of Chemistry,Keio University, Hiyoshi4,Kohoku-ku,Yokohama223-8521, Japan,andb Department of Synthetic Chemistry and Biological Chemistry,Graduate School of Engineering,Kyoto University,Kyoto606-8501, JapanCorrespondence e-mail:ohba@flet.keio.ac.jp #2003International Union of Crystallography Printed in Great Britain±all rights reserved [2+2]Photodimerization of the title compound,C19H20ClNO3,has been observed in situ by single-crystal X-ray diffraction.Pairs of monomers related by centers of symmetry haveparallel C C bonds at a CÁÁÁC distance of4.155(17)AÊ.Irradiation of a single crystal with a mercury lamp achieves100%conversion to the dimer.Redetermination of thestructure during the course of the reaction revealed a linearcorrelation between the percent conversion to the dimer andthe decrease in the cell volume.The displacement parametersfor the pure dimer structure are substantially smaller thanthose for the pure monomer structure.The dimerizationreaction is also induced by irradiation with X-rays,theinduction being stronger with Cu K than with Mo Kradiation.Received28October2002Accepted10December20021.IntroductionTopochemical principles,the basic concepts in organic solid-state reactions,were®rst established by Schmidt and co-workers(Cohen&Schmidt,1964;Cohen,Schmidt&Sonntag,1964;Schmidt,1964).It is known that the separation distance,mutual orientation and local symmetry of space aroundreactive functional groups are crucial(Ramamurthy&Venkatesan,1987).If the reaction proceeds in a single-crystal-to-single-crystal manner,the process can be observed in situby X-ray diffraction(Ohashi,1998;Hosomi,Ohba et al.,2000and references therein).One of the main challenges in suchstudies is to protect the single crystal from degradation by thereaction.Possible methods to achieve homogeneous photo-reaction in single crystals are irradiation far into the longwavelength absorption tail(Enkelmann et al.,1993;Novak etal.,1993)and two-photon excitation(Harada et al.,1999).However,these methods are not always successful,and evenin fortunate cases where the crystal lattice remains intact thecrystals may still decompose gradually.Photoreaction withoutany degradation of the crystal is rare:here we report onesuch case.N-Cinnamoyl-substituted dopamines and O,O H-dimethyl-dopamines were prepared and their photoreactivities in thesolid state were investigated by Ito et al.(2001).In the reactionof the title compound(I)to give the -truxillic amide dimer(II)the chemical yield was quantitative and the quantum yield(È=0.75)was very high(Ito et al.,2001).In the present study,the X-ray structure analysis of a long-shelved crystal(I b)unexpectedly indicated disorder as the result of partial reac-tion.This observation suggested the possibility of single-crystal-to-single-crystal transformation.We have performedphotoirradiation of a single crystal and determined thestructure of the pure photodimer(II).2.ExperimentalThe title compound(I)was prepared by Ito et al.(2001).Thin acicular crystals of(I)were grown by slow evaporation from benzene solution.Crystal data,experimental conditions and re®nement details are listed in Table1.1(I a):The monomer crystals grown from solution were stored in the dark.No signi®cant amount of dimer was detectable in solutions of these crystals by high-pressure liquid chromatography(HPLC)or proton NMR spectra.X-ray diffraction data were collected at room temperature in the dark on a Rigaku AFC7R four-circle diffractometer using Mo K radiation.Because the high-order re¯ections were weak,only27%of the unique re¯ections to25.0 in were observed.H atoms were placed geometrically and allowed to ride on their parent atoms with U iso(H)=1.2U eq(parent).The ®nal difference synthesis did not show any peaks that corre-sponded to the cyclobutane ring of the photodimer.(I b):Monomer crystals were packed loosely in a small sample tube and exposed to ambient light for about half a year.X-ray intensity measurements on this crystal were initi-ally carried out at250K using Cu K radiation from a Rigaku 18kW rotating anode operating at54kV,250mA.During the period of the data collection(over73h),the standard re¯ec-tions showed variations ofÀ1.6,À8.4and+6.8%in|F|for404, 311and515,respectively,and the unit-cell volume decreased by ca.25AÊ3(0.7%).These phenomena were attributed(see below)to a dimerization reaction induced in the crystal by Cu K radiation.The X-ray intensity data of this crystal specimen were then re-collected at298K using Mo K radiation from a Rigaku 18kW rotating anode operating at54kV,250mA.The intensity variations of the same standard re¯ections were small(fromÀ2.9toÀ0.4%in|F|).The X-ray analysis indi-cated that the structure is disordered as the result of a partial reaction.If the only atoms of the product molecule included in the re®nement model were C12*and C13*we obtained R(F)[I>2'(I)]and wR(F2)values of0.070and0.184, respectively.The determination of the crystal structure of the pure photodimer(II)afforded atomic parameters for(II), which could be used as initial parameters of the product molecule in(I b).The positional parameters of the4-chloro-phenyl group of the product(Cl*,C6*ÐC11*)were re®ned with atomic displacement parameters®xed at their values in (II),while C12*and C13*were re®ned anisotropically.The (dimethoxyphenyl)ethylaminocarbonyl fragments of the substrate and product molecules were treated as fully over-lapping.The occupancy of the dimer in(I b)was34.2(8)%. The®nal R(F)and wR(F2)values were0.057and0.158, respectively.(I c,I d,I e,I f):In order to ascertain the extent of the reac-tion induced in the crystal by Mo K radiation,another crystal was picked up from the same batch of(I b),and four sequential sets of X-ray intensity measurements were carried out with the room light off,each set requiring60h.The structures were re®ned in the same manner as(I b).The variations in the lattice constants and occupation factors of the dimer are shown in Table2.(II):After the Mo K data collection in(I b),the same crystal was irradiated for3h with the tungsten lamp that is normally employed for crystal centering,then for6h with a ¯uorescent lamp in the diffractometer housing.During this period the lattice constants did not show any signi®cant changes.The crystal was then irradiated with light from a 250W ultra-high-pressure Hg lamp,which had been®ltered through a BP365band-pass®lter(T=50%at365nm,half-height width10nm).Changes in the lattice constants indicated process of the reaction.After3h the lattice constants showed no further changes,but irradiation was continued for a further 3h.No decrease in the diffraction power of the crystal was observed,and the re¯ection pro®les showed no broadening of their typical peak half-width(0.35 ).Diffraction intensities were measured and structure re®nement indicated100% conversion.The variations of the structure factors|F|for404, 311and515from(I b)to(II)wereÀ25,À56and+17%, respectively.3.Discussion3.1.Molecular structureIn crystals of the pure monomer,(I a),the nearest contacts between the C C bonds are observed for pairs of molecules related by centers of symmetry(Fig.1a,Table3).The C12C13bond axis is parallel to that in the neighboring molecule and the C12ÁÁÁC13i(i:1Àx,1Ày,Àz)distance is 4.155(17)AÊ.This is insigni®cantly shorter than Schmidt's critical distance(4.2AÊ;Ramamurthy&Venkatesan,1987). However,the%±%overlapping is excellent,and the C9ÐC12ÁÁÁC13i,C13C12ÁÁÁC13i,C12C13ÁÁÁC12i and C14ÐC13ÁÁÁC12i angles are in the range80.0(8)±99.0(8) .The displacement ellipsoids of some C atoms exhibit poor shapes, which may be due to the insuf®cient number of re¯ections observed[I>2'(I)].This lack of observations is the result of the extensive vibration and the loose packing of the molecules in(I a)(see below).Fig.1(b)shows the molecular structure in the crystal(I b), which was illuminated by ambient room light for half a year1Supplementary data for this paper are available from the IUCr electronic archives(Reference:BM0063).Services for accessing these data are described at the back of the journal.after crystallization and then irradiated with Cu K radiation for 75h.The -type photodimer was observed with an occu-pancy factor of 34.2(8)%.Another crystal (I c )picked up from the same batch of (I b )showed a dimer content of 22.0(6)%.These results suggest that the crystals had undergone gradual photoreaction under room lighting over about six months.A similar highly sensitive [2+2]-photodimerization was reported for single crystals of 2-benzyl-5-benzylidenecyclopentanone (BBCP),where exposure to daylight provided a similarly slow conversion (Nakanishi et al.,1981).The shifts of the ethane C atoms in (I b )during dimerization are comparable to those observed in photodimerization of trans -cinnamamides (Hosomi,Ito &Ohba,2000).The C12ÐC12*and C13ÐC13*atom shifts in (I b )are 1.22(1)and1.16(1)AÊ,respectively.The distance between the reaction points of the substrate molecules,C12ÁÁÁC13i ,is 3.891(11)AÊ,Table 2Additional X-ray data collection repeated four times with the room light off.Crystal size 0.4Â0.2Â0.05mm; max (Mo K )=27.5 .(I c )(I d )(I e )(I f )Crystal dataa ,b ,c (A Ê)21.233(5),4.983(1),33.664(5)21.210(4),4.982(1),33.657(4)21.195(3),4.978(1),33.646(4)21.180(4),4.977(1),33.642(4) ( )91.313(14)91.313(12)91.292(10)91.290(11)V (A 3)3560.6(14)3554.7(12)3549.3(10)3545.3(11)Re®nement R [F 2>2'(F 2)],wR (F 2),S 0.054,0.160,1.040.053,0.190,0.940.053,0.195,0.930.052,0.201,0.93Occupation factor of the dimer0.220(6)0.256(7)0.280(8)0.295(7)Table 3Selected geometric parameters (AÊ, ).(I a )(I b )(II)ClÐC61.720(16) 1.718(19) 1.741(3)C12ÐC13 1.306(17) 1.326(11) 1.538(3)C12ÁÁÁC13i 4.155(17) 3.891(11) 1.587(3)C12*ÐC13*± 1.534(14)±C12*ÐC13*i±1.534(14)±Symmetry code:(i)1Àx ,1Ày ,Àz .Table 1Experimental details.(I a )(I b )(II)Crystal data Chemical formula C 19H 20ClNO 3C 19H 20ClNO 3C 38H 40Cl 2N 2O 6M r345.81345.81691.62Cell setting,space groupMonoclinic,C 2/c Monoclinic,C 2/c Monoclinic,C 2/c a ,b ,c (A Ê)21.499(4),5.003(1),33.542(5)21.150(4),4.972(1),33.620(5)20.835(3),4.966(1),33.352(3) ( )91.518(13)91.298(14)92.166(9)V (A Ê3)3606.6(13)3534.8(11)3448.1(9)Z884D x (Mg m ±3) 1.274 1.300 1.332Radiation type Mo K Mo K Mo K No.of re¯ections for cell para-meters 252525range ( )7.0±11.610.1±11.810.1±13.9"(mm ±1)0.230.230.24Temperature (K)298297297Crystal form,colorNeedle,colorless Needle,colorless Needle,colorless Crystal size (mm)0.80Â0.10Â0.050.45Â0.20Â0.070.45Â0.20Â0.07Data collection Diffractometer Rigaku AFC7R Rigaku AFC7R Rigaku AFC7R Data collection method 333Absorption correction Integration Integration Integration T min 0.9700.9500.948T max0.9890.9840.984No.of measured,independent and observed parameters 3664,3165,8656042,4079,11365877,3951,1805Criterion for observed re¯ections I >2'(I )I >2'(I )I >2'(I )R int 0.0350.0210.017 max25.027.527.5Range of h ,k ,l 0A h A 25±14A h A 27±14A h A 270A k A 5±6A k A 3±6A k A 3±39A l A 39±43A l A 43±43A l A 43No.andfrequency of standard re¯ections 3every 150re¯ections 3every 150re¯ections 3every 150re¯ections Intensity decay (%)0.22.60.8Re®nement Re®nement on F 2F 2F 2R [F 2>2'(F 2)],wR (F 2),S 0.142,0.277,2.030.057,0.158,1.080.043,0.125,0.99No.of re¯ections 316540793951No.of para-meters 217263217H-atom treat-ment Not re®ned Not re®ned Not re®ned Weighting schemew =1/['2(F 2o )+(0.03P )2+0.03P ]where P =(F 2o +2F 2c )/3w =1/['2(F 2o )+(0.05P )2]where P =(F 2o +2F 2c )/3w =1/['2(F 2o )+(0.0441P )2+1.86P ]where P =(F 2o +2F 2c )/3(Á/')max<0.001<0.001<0.001Á&max ,Á&min(e A Ê±3)0.37,À0.410.12,À0.120.19,À0.23Extinction methodNoneNoneNoneTable 1(continued)(I a )(I b )(II)Occupation factor of the dimer 00.342(8)1Absorption correctionIntegration (Coppens et al.,1965)Integration (Coppens et al.,1965)Integration (Coppens et al.,1965)Computer programs:WinAFC Diffractometer Control Software (Rigaku,1999);TEXSAN (Molecular Structure Corporation,2001);SIR 92(Altomare et al.,1994);ORTEPII (Johnson,1976);SHELXL 97(Sheldrick,1997).which is shorter by 0.26(2)AÊthan the distance in (I a ).This shortening may be due to the contraction of the cell volume as discussed below.Fig.1(c )shows the structure of the pure photodimer (II)after the single-crystal-to-single-crystaltransformation.The C12ÐC13i (i:1Àx ,1Ày ,Àz )bonddistance is 1.587(3)AÊ.The atomic coordinates in the pure monomer (I a )and the pure dimer (II)are compared in Fig.2.The product molecules in (I b )adopt approximately the same positions as the molecules in the ®nal pure dimer (II),in contrast to the translational and rotational movement of the product molecules in a BBCP crystal during the transforma-tion (Turowska-Tyrk,2001).In the present crystal structure,the orientation of the substrate and product molecules has been ®xed by the intermolecular NÐH ÁÁÁO hydrogen bonds (Fig.3).3.2.Crystal structureThe amide moiety is involved in intermolecular NÐH ÁÁÁO hydrogen bonding that forms a chain along b (Fig.3and Table 4).These hydrogen bonds were retained after the reaction.The crystal structures of the monomer (I a )and the dimer (II)are compared in Fig.4.The atomic displacement parameters U eq of (II)average ca.two-thirds of those of (I a ),which indicates that the initial structure had loose packing and that dimerization led to a more compact structure with lower atomic vibration.The main changes in lattice constants in the course of the reaction consisted of a shrinkage of the aaxisFigure 2A comparison of the atomic positions in (I a )(solid bonds)and (II)(open bonds).The lattice constants of (I a )were used with the atomic coordinates for both of (I a )and(II).Figure 3A chain of NÐH ÁÁÁO hydrogen bonds running along the b axis in (I a).Figure 1(a )The structure of a pair of monomer molecules in (I a ),which are related by a center of symmetry.(b )The disordered structure in (I b ),which consists of the monomer (solid bonds)65.8(8)%and the dimer (open bonds)34.2(8)%.(c )The structure of the dimer molecule in (II).Displacement ellipsoids are plotted at the 50%probability level.and a decrease in the unit-cellvolume.A linear correlation was observed between the cell volume and the degree of conversion (Fig.5).There have been very few reports of photoreaction that achieves 100%conversion in a single crystal (Nakanishi et al.,1981;Enkelmann et al.,1993;Novak et al.,1993;Suzuki et al.,1994;Hosomi et al.,1998;Leibo-vitch et al.,1998;Tanaka et al.,2000).In general the cell volume increases during the photoreac-tion and the crystallinity is degraded by the effects of strain,as reported for the [2+2]dimer-ization of trans -cinnamamides (Hosomi,Ito &Ohba,2000),and this degradation prevents the in situ observation of the complete conversion by diffraction techni-ques.The unsubstituted cinnamoyl-O ,O H -dimethyldopamine,(III),is photostable (Ito et al.,2001).The crystal structure was determined in order to reveal the geometrical factors that prevent [2+2]photo-dimerization (Ohba &Ito,2002).The crystal structures of the photoactive 4-chloro derivative (I a )and the photostable non-substituted compound (III)have some similarities.The space group of (III)is P 21/a ,which is one of the maximal non-isomorphic sub-groups of A 2/a [a non-standard setting of the space group C 2/c observed for (I a )].In (III),the chain of NÐH ÁÁÁO hydrogen bonds lies in the direction of the baxis [5.2431(5)AÊ]as observed in (I a ),and the close contacts are observed in a pair of molecules related by a center of symmetry (Fig.6).However,the C C double bonds in the cinnamoyl moieties lie far apart and the amido groups are close to each other.The introduction of the 4-chloro group to the cinnamoyl moiety increases the overall length of the molecule,with the result that the C C bonds in crystals of (I a )are brought closer together.Figure 4Projection of crystal structures of (a )(I a )and (b )(II)along the b axis.3.3.Reaction by X-ray radiationThe occupancy factors of the dimer in (I b )and (I c )are 34.2(8)%and 22.0(6)%,respectively.The larger conversion in (I b )may be a result of the irradiation with Cu K radiation for 75h before the data re-collection with Mo K .Thedecrease in the cell volume of ca.25AÊ3during the data collection with Cu K radiation corresponds closely to the difference in the cell volume between (I b )and (I c ).Further evidence that the reaction is induced by X-radiation can be found in the variation in the three standard re¯ections (from À8.4%to +6.8%in |F o |)during the Cu K data collection:this variation matches the change in structure factors from (I b )to (II)that is caused by photodimerization.The effect on the crystals of Mo K radiation was found to be less than that of Cu K radiation.X-ray intensity measurements on (I c )were repeated four times in the absence of room light to quantify the in¯uence of Mo K radiation (Table 2).The occupation factor of the dimer increased on average by 2.5(8)%during the 60h required for the collection of each data set.The stronger induction of the reaction by Cu K than by Mo K may be due to the greater absorption ef®ciency of Cu K ,although the intensity of the incident X-ray beam for Cu K was stronger than that for Mo K by a factor of ca.1.5because of the lower threshold excitation voltage for Cu K .Although reactions induced by X-ray irradiation of a single crystal were reported for the molecular rearrangement of hirsutic acid (Comer &Trotter,1966),retro[2+2]cycloaddition of a syn -tricyclooctane derivative (Mori et al.,1994),poly-merization of diethyl cis ,cis -muconate (Matsumoto et al.,1998;Tashiro et al.,1999),polymerization of 2,4-hexadiynylene bis(p -toluenesulfonate)(Enkelmann et al.,1979)and poly-merization of other diacetylene derivatives (Kai &Yamamoto,1993),the dependence of the reaction rate on the X-ray wavelength has not previously been noted.4.Concluding remarksPhotodimerization of 4-chlorocinnamoyl-O ,O H -dimethyldop-amine has been observed by a single-crystal-to-single-crystal transformation,and we have shown that the cell volume decreases linearly as a function of the extent of conversion.This solid-state reaction was about 22%complete after half a year under ambient room lighting.The high photosensitivity of the crystal is attributed to the loose packing of the monomer molecules and to the excellent %±%overlap of their C C bonds,which are related pairwise by a center of symmetry.This solid-state reaction was also induced by X-ray radiation,the in¯uence of Cu K being greater than that of Mo K radiation.This work was supported by scienti®c research (C)grant No.10640496from the Japanese Ministry of Education,Science,Sports and Culture.ReferencesAltomare,A.,Cascarano,G.,Giacovazzo,C.,Guagliardi,A.,Burla,M.C.,Polidori,G.&Camalli,M.(1994).J.Appl.Cryst.27,435.Cohen,M.D.&Schmidt,G.M.J.(1964).J.Chem.Soc.pp.1996±2000.Figure 5Cell volume (AÊ3)versus degree of conversion (%)during thephotodimerization.Figure 6The structure of a pair of molecules in (III)that are related by a center of symmetry (Ohba &Ito,2002).Table 4Hydrogen-bonding geometry (AÊ, ).D ÐH ÁÁÁAD ÐH H ÁÁÁA D ÁÁÁA D ÐH ÁÁÁA (I a )N5ÐH5ÁÁÁO2i 0.95 2.05 2.942(13)155(I b )N5ÐH5ÁÁÁO2i 0.95 2.14 3.013(3)152(II)N5ÐH5ÁÁÁO2i0.952.363.171(2)143Symmetry code:(i)x ,y À1,z .Cohen,M.D.,Schmidt,G.M.J.&Sonntag,F.I.(1964).J.Chem.Soc. 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Indian Journal of Engineering and Materials Science Indian J. Heterocycl. Chem. Indian Journal of Heterocyclic ChemistryIndian J. Pure Appl. Phys. Indian Journal of Pure and Applied PhysicsIndian J. Technol. Indian Journal of TechnologyIng. Quim. Ingeniera Quimica (Madrid)Infrared Phys. Technol. Infrared Physics and TechnologyInorg. Chem. Inorganic ChemistryInorg. Chem. Commun. Inorganic Chemistry CommunicationsInorg. Chim. Acta Inorganica Chimica ActaInorg. Mater. Inorganic MaterialsInorg. React. Mech. Inorganic Reaction MechanismsInorg. Synth. Inorganic Syntheses。

ESI 期刊目录

0044-5991 0137-1592 1217-8950 0798-4545 2075-8251 0065-1400 0300-9009 0001-6314 0001-6322 1601-5215 1146-609X 1509-409X 0001-6454 1230-2821 0137-5881 1748-1708 0231-424X 0065-1583 1678-0345 1644-0692 1807-8621 0001-6977 0001-7051 0001-7213 0236-6290 0044-605X 0567-8315 0001-723X 0001-7272
ACTA HISTOCHEM CYTOCHEM ACTA ICHTHYOL PISCAT ACTA MICROBIOL IMMUNOL HUNG ACTA MICROSC ACTA NAT ACTA NEUROBIOL EXP ACTA NEUROL BELG ACTA NEUROL SCAND ACTA NEUROPATHOL ACTA NEUROPSYCHIATR ACTA OECOL ACTA BIOENG BIOMECH ACTA ORNITHOL ACTA PARASITOL ACTA PHYSIOL PLANT ACTA PHYSIOL ACTA PHYSIOL HUNG ACTA PROTOZOOL ACTA SCI VET ACTA SCI POL-HORTORUM CULTUS ACTA SCI-AGRON ACTA SOC BOT POL ACTA THERIOL ACTA VET BRNO ACTA VET HUNG ACTA VET SCAND ACTA VET-BEOGRAD ACTA VIROL ACTA ZOOL
ACTA HISTOCHEM CYTOC ACTA ICHTHYOL PISCAT ACTA MICROBIOL IMM H ACTA MICROSC ACTA NATURAE ACTA NEUROBIOL EXP ACTA NEUROL BELG ACTA NEUROL SCAND ACTA NEUROPATHOL ACTA NEUROPSYCHIATR ACTA OECOL ACTA BIOENG BIOMECH ACTA ORNITHOL ACTA PARASITOL ACTA PHYSIOL PLANT ACTA PHYSIOL ACTA PHYSIOL HUNG ACTA PROTOZOOL ACTA SCI VET ACTA SCI POL-HORTORU ACTA SCI-AGRON ACTA SOC BOT POL ACTA THERIOL ACTA VET BRNO ACTA VET HUNG ACTA VET SCAND ACTA VET-BEOGRAD ACTA VIROL ACTA ZOOL-STOCKHOLM

Acta Crystallographica Section E Structure Reports Online

Acta Crystallographica Section D Biological

简写--全称

Acta Cryst. (2013). B 69, 556–562

SCItop区期刊表

Acta Crystallographica Section D Biological

外文期刊全称和缩写对照

Acta Crystallographica Section D Biological

Full-length Research Papers should not

很全的期刊与 简写

metal-organic papers Acta Crystallographica Section E Structure Reports Online

期刊名全称和缩写对照(Journal Titles and Abbreviati)

Acta Cryst. (2013). C69, 1017–1021

Acta Crystallographica Section E Structure Reports Online

外文期刊刊名缩写与全称对照表

SCI期刊全称和缩写

Acta Crystallographica Section A Foundations of

英文杂志-简写

Acta Crystallographica Section B Structural Science

英文期刊缩写与全称

ESI 期刊目录

很全的期刊与简写