check-cif常见a类错误解答
解结构中常见问题处理方法
CheckCIF时常遇到的问题1、问题：精修结束时，弹出蓝色对话框提醒有些原子Non-positive definition含义：这些原子的U11、U22及U33中有负值处理方法：ISOR 0.01~0.001 atom names2、问题：Large Hirshfeld Difference C13 -- C14 .. 0.27 Ang.含义：化学键相连的原子在成键方向上温度因子相差太大处理方法：DELU atom names3、问题：D-H Without Acceptor O3W_H3B含义：发现可以形成氢键，但未形成氢键的氢原子处理方法：仔细检查是否存在氢键，若真没有氢键，则不用处理。
4、问题：Short N-C Bond (1.27A) N5-C6含义：键长太短处理方法：用DFIX命令固定键长5、问题：No su's on H-atoms, but refinement reported as . mixed含义：加氢方式与CIF报道不一致（这时结构往往只进行过理论加氢）处理方法：将mixed改为constr6、问题：Short Inter D...A Contact O11 .. N1 .. 2.79 Ang.含义：原子间非键距离太短处理方法：可能是存在氢键，但未确定氢原子位置。
若不是这种情况则要仔细找出原因。
7、问题：Ratio Observed / Unique Reflections too Low .... 41Perc.含义：可观测衍射点数目太少。
处理方法：挑选更好的晶体，重收数据。
8、问题：Ratio of Maximum / Minimum Residual Density .... 2.04含义：残峰太高，有可能存在未指认的原子处理方法：检查残峰的位置，判断是否为重原子附近的鬼峰。
若不是则要给出合理解释。
9、问题：Isotropic non-H Atoms in Main Residue(s) (5)含义：非氢原子只采用了各向同性修正处理方法：将该原子改为各向异性修正10、问题：Atom O19# has ADP max/min Ratio ..... 8.7 prola含义：该原子的U11、U22及U33相差过大处理方法：ISOR 0.01~0.001 atom names11、问题：ADP of Atom O20# is N.P.D. or (nearly) 2D ... ?含义：该原子的U11、U22及U33中有负值或接近于0.处理方法：ISOR 0.01~0.001 atom names12、问题：含义：处理方法：13、问题：含义：处理方法：14、问题：含义：处理方法：15、问题：含义：处理方法：16、问题：含义：处理方法：17、问题：含义：处理方法：。
A类错误解释-1
A类错误解释-1CheckCif alerts are listed according to Alert Level for each compound. Responses are in bold.COMPOUND 1ALERT LEVEL APLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg.A full set of data was collected, however the very high angle data was dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data / parameter ratio’s that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this.PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Spacegroup . P-1Our compound is chiral (L-Leu-L-Leu-L-Leu was used) and cannot crystallize in acentrosymmetric space group (i.e. P-1)PLAT213_ALERT_2_A Atom C1A has ADP max/min Ratio ............. 5.90 oblatPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.32 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.21 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.17 RatioPLAT413_ALERT_2_A Short Inter XH3 .. XHn H5PA .. H33E .. 1.86 Ang.PLAT432_ALERT_2_A Short Inter X...Y Contact C14 .. C12P .. 2.23 Ang.PLAT432_ALERT_2_A Short Inter X...Y Contact C14 .. C11P .. 2.28 Ang.These alerts are generated because there is a large amount of disorder in the structure. In particular the disordered side-chains are very dynamic and may be considered as a solvent. Short contacts between disordered fragments are to be expected.ALERT LEVEL BTHETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575Calculated sin(theta_max)/wavelength = 0.5556See PLAT027_ALERT_3_A, from abovePLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !It may be indicated this would only serves to speed up calculations and artificially improve the redundancy. Failure to merge the data ill not compromise the analysis. Mathematically there should be no difference in the derived results.PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 PerFiSee PLAT113_ALERT_2_A, from abovePLAT213_ALERT_2_B Atom C16A has ADP max/min Ratio ............. 4.10 prolaPLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang (12)These alerts are generated because there is a large amount of disorder in the structure ALERT LEVEL CREFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for anon-centrosymmetric structure, where ZMAX < 18sine(theta)/lambda 0.5556Proportion of unique data used 1.0000Ratio reflections to parameters 6.3713See above response (PLAT 027 ALERT 3A) Checkcif does not properly account for restraints / constraints. The proper data / parameter ratio (including restraints) is > 9.0.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.37See REFNR01_ALERT_3_CPLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 400 Deg.The su’s are the true valuesPLAT213_ALERT_2_C Atom O2A has ADP max/min Ratio ............. 3.10 prolaPLAT213_ALERT_2_C Atom O22A has ADP max/min Ratio ............. 3.90 prolaPLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.80 RatioPLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C15PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15APLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36APLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C23PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C14PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C2PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C4PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C3PPLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 33.00 Perc.PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) (22)PLAT420_ALERT_2_C D-H Without Acceptor >N21 - >H21C ... ?These alerts are generated because there is a large amount of disorder in the structure. This disorder is greater on attached side-chains.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (19)Not worthy of a responseCOMPOUND 2ALERT LEVEL APLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91The completeness of data is less than the usual 99-100% for this compound, however it is only the very high angle data that is incomplete and above 0.75 angstroms we have 100% coverage. This will always be a problem with area detector data that is not truncated.PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.75 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.25 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.90 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.30 RatioThese alerts are generated because there is a large amount of disorder in the structure. Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit such unusual ratios.ALERT LEVEL BPLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !It may be indicated this would only serves to speed up calculations and artificially improve the redundancy. Failure to merge the data ill not compromise the analysis. Mathematically there should be no difference in the derived results.PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C16These alerts are generated because there is a large amount of disorder in the structure. Dynamically disordered side-chains (that are tethered to a relatively rigid backbone) may exhibit such unusual ratios.ALERT LEVEL CPLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.80 mmLong needle. SADABS will account for the resulting variation in exposed crystal volume.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?There are partially occupied water moleculesPLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.10 prolaPLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.41PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc.PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 2.00 Perc.PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C16PPLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26PPLAT480_ALERT_4_C Long H...A H-Bond Reported H21B .. O23 .. 2.63 Ang.These alerts are generated because there is a large amount of disorder in the structure COMPOUND 3ALERT LEVEL ATHETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550Calculated sin(theta_max)/wavelength = 0.5262PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 21.96 Deg.A full set of data was collected, however the very high angle data was poor and was omitted A full set of data was collected, however the very high angle data was dominated by noise[I/sigma(I) < 1.0] and was omitted. This arbitrary theta limit is inappropriate for highly disordered structures. It would rule out all macromolecular structures. A limit on data / parameter ratio’s that properly takes into account the number of restraints / constraints and the redundancy of the measurements would be more appropriate. Unfortunately the cifcheck routine does not do this. PLAT213_ALERT_2_A Atom O4 has ADP max/min Ratio ............. 5.80 oblatPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.60 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 RatioPLAT413_ALERT_2_A Short Inter XH3 .. XHn H6PB .. H33E .. 1.70 Ang.PLAT413_ALERT_2_A Short Inter XH3 .. XHn H6PC .. H37D .. 1.58 Ang.These alerts are generated because there is a large amount of disorder in the structure (see response to similar alerts above).ALERT LEVEL BRFACR01_ALERT_3_B The value of the weighted R factor is > 0.35Weighted R factor given 0.367We made several attempts to obtain better quality data for this structure however, due to twinning, disorder, poor crystal quality etc. the R2 value is high. This structure wasincluded for comparison with the other 3 similar compounds. We are confidant thestructural characterization is valid.PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !See response to this alert above.PLAT084_ALERT_2_B High R2 Value .................................. 0.37See RFACR01_ALERT_3_B, from abovePLAT213_ALERT_2_B Atom O1 has ADP max/min Ratio ............. 4.70 oblatPLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C12PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C16PLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang (19)PLAT413_ALERT_2_B Short Inter XH3 .. XHn H6PC .. H37B .. 2.08 Ang.PLAT413_ALERT_2_B Short Inter XH3 .. XHn H23C .. H38E .. 1.98 Ang.PLAT413_ALERT_2_B Short Inter XH3 .. XHn H24A .. H29E .. 2.03 Ang These alerts are generated because there is a largeamount of disorder in the structure (as above)ALERT LEVEL CREFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for anon-centrosymmetric structure, where ZMAX < 18sine(theta)/lambda 0.5262Proportion of unique data used 1.0000Ratio reflections to parameters 7.8968See REFNR01_ALERT_3_C, for compound 1RFACG01_ALERT_3_C The value of the R factor is > 0.10R factor given 0.129See RFACR01_ALERT_3_B, abovePLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 RatioOur reported value of Z should be consistent with thePLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT082_ALERT_2_C High R1 Value .................................. 0.13See RFACR01_ALERT_3_B, abovePLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.90 See REFNR01_ALERT_3_C, for compound 1 PLAT213_ALERT_2_C Atom O3 has ADP max/min Ratio ............. 3.50 oblatPLAT213_ALERT_2_C Atom O21 has ADP max/min Ratio ............. 3.60 oblatPLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ............. 3.40 oblatPLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ............. 3.70 oblatPLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.30 prolaPLAT214_ALERT_2_C Atom C26P (Anion/Solvent) ADP max/min Ratio 4.50 oblat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.05 RatioPLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32APLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36APLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C4PPLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for C24PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N1PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C2PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C3PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C5PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N21PPLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C22PPLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.86PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.65PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.66PLAT318_ALERT_2_C Check Hybridisation of >N23 in Main Residue . ?PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26PPLAT411_ALERT_2_C Short Inter H...H Contact H1PB .. H32B .. 2.11 Ang.These alerts are generated because there is a large amount of disorder in the structure PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (20)PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2C6 H7 NPLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3C6 H7 NCOMPOUND 4ALERT LEVEL APLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.87This may occur with area detector data. The higher angle (less well determined) may not be complete but this alone is not sufficient reason to ignore the data. If we impose a more rigid (lower) high angle cutoff we will achieve 100% coverage. Merging of the Freidel pairs would also push this number well above the arbitrary 0.90 level that triggers this alert.PLAT213_ALERT_2_A Atom O1 has ADP max/min Ratio ............. 5.10 prolaPLAT213_ALERT_2_A Atom O1A has ADP max/min Ratio ............. 5.10 prolaPLAT213_ALERT_2_A Atom O22 has ADP max/min Ratio ............. 5.20 prolaPLAT213_ALERT_2_A Atom O22A has ADP max/min Ratio ............. 5.20 prolaPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.66 RatioPLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.77 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.65 RatioPLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.50 RatioThese alerts are generated because there is a large amount of disorder in the structure (see above responses to this alert) ALERT LEVEL BPLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !See response to this alert above.PLAT301_ALERT_3_B Main Residue Disorder ......................... 50.00 Perc.PLAT432_ALERT_2_B Short Inter X...Y Contact C34 .. C4P .. 2.94 Ang.These alerts are generated because there is a large amount of disorder in the structure ALERT LEVEL CPLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?This is because the H atoms from water are not included in the structure but are in theformulaPLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 RatioOur reported Z refers to the number of tripeptide molecules in the unit cell.PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?See PLAT041_ALERT_1_C, abovePLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?There are partial occupancy water molecules in the structurePLAT213_ALERT_2_C Atom O23 has ADP max/min Ratio ............. 3.10 prolaPLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 49.00 Perc.PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O1PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....PLAT420_ALERT_2_C D-H Without Acceptor >N1 - >H1B ... ?PLAT420_ALERT_2_C D-H Without Acceptor >N1 - >H1C ... ?PLAT432_ALERT_2_C Short Inter X...Y Contact C11P .. O1W .. 2.92 Ang.PLAT432_ALERT_2_C Short Inter X...Y Contact C11P .. N1A .. 2.98 Ang.PLAT432_ALERT_2_C Short Inter X...Y Contact C37 .. C10A .. 3.17 Ang.These alerts are generated because there is a large amount of disorder in the structure(see similar responses above). PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (30)。
chechcifAB类错误说明要点
关于CIF检测中出现的A,B等类错误的说明，共8 份1-3关于CIF检测中出现的A,B等类错误的说明，共8 份-1般分为8 类，分别为：# _0xx - general # _1xx - cell/symmetry # _2xx - adp-related # _3xx - intra geometry # _4xx - inter geometry # _5xx - coordination geometry # _6xx - void tests# 7xx -various test面我们分几次把问题的简要说明翻译成献给大家，希望能对您有所帮助！_201 检测分子结构主体中各向同性的非氢原子，各向同性在通常的精修中并不常用，只是在处理无序是才用到。
202 检测溶剂分子或阴离子中各向同性的非氢原子211检测主体分子的NPD ADP's 。
检测主体分子中各相异性参数中负值部分212检测溶剂或阴离子分子的NPD ADP's 。
检测溶剂或阴离子分子中各相异性参数中负值部213主体分子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_214 溶剂或阴离子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_220 检测主体结构非氢原子Ueq(max)/Ueq(Min) 范围。
对比平常之大的比值发出警报。
太高或太低的值表明原子可能定错(i.e. Br versusAg)_221 检测非主体结构非氢原子Ueq(max)/Ueq(Min) 范围。
对比平常之大的比值发出警报_222 检测主体结构氢原子Ueq(max)/Ueq(Min) 范围。
对比平常之大的比值发出警报_223 检测非主体结构氢原子Ueq(max)/Ueq(Min) 范围。
对比平常之大的比值发出警报_230, _233 : Hirschfield 刚性键检查。
相近化学特征的原子应具有相同程度的各相异性参数，无序或过度精修可能会导致大小不一。
CIF检测中出现的A,B等类错误的说明
_211 检测主体分子的NPD ADP's 。检测主体分子中各相异性参数中负值部分
_212 检测溶剂或阴离子分子的NPD ADP's 。检测溶剂或阴离子分子中各相异性参数中负值部
_213 主体分子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_214 溶剂或阴离子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_023 : Check θmax。检测分辨率。当sin (θ)/λ <0.6时，发布警告。
_024 : 检测优化的平均Friedel 对。对于含有比硅轻的原子的MoKa 数据，平均Friedel 对是优先的。SHELXL97 精修中采用MERG 4。
_025 : 检查 h,k,l范围
_026 : 检查弱点，检查2σ以上的独立数据的衍射是否充分
_021 : 检查 观测衍射数目/期望数目的比值 期待数目对应于劳埃群的不对称单元中的数目。对于中心对称的结构，期望币值为小于或等于1.0;对于非中心对称结构则小于2。超过这些数据可能是：对称性消光没有从观测数据中消除或采用过多的数据进行精修
_022 :检测完整度，检测报道的独立衍射点与期望的给定的分辨率
_070 检测原子标签的重复情况Test for duplicate atom labels
_071 检测是否有无法解释的标签
_080 检测最大的漂移/误差 比值 maximum shift/error
_081 检测给出的漂移/误差 比值Test for maximum shift/error given
当氢原子按照理想位置参与计算时
_412 & _413报告CH3 H-atoms的相互作用，这些氢最好采用理论计算方法获取。
chech cifA B 类错误说明
关于CIF检测中出现的A,B等类错误的说明，共8份----1-3关于CIF检测中出现的A,B等类错误的说明，共8份-1一般分为8类，分别为：# _0xx - general# _1xx - cell/symmetry# _2xx - adp-related# _3xx - intra geometry# _4xx - inter geometry# _5xx - coordination geometry# _6xx - void tests# _7xx –various test下面我们分几次把问题的简要说明翻译成献给大家，希望能对您有所帮助！_201 检测分子结构主体中各向同性的非氢原子，各向同性在通常的精修中并不常用，只是在处理无序是才用到。
_202 检测溶剂分子或阴离子中各向同性的非氢原子检测主体分子中各相异性参数中。
NPD ADP's 检测主体分子的_211 负值部分_212 检测溶剂或阴离子分子的NPD ADP's 。
检测溶剂或阴离子分子中各相异性参数中负值部_213 主体分子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_214 溶剂或阴离子中ADP maximum/minimum 比例检测，较大的值意味着无序没有处理。
_220 检测主体结构非氢原子Ueq(max)/Ueq(Min)范围。
对比平常之大的比值发出警报。
太高或太低的值表明原子可能定错(i.e. Br versus Ag)_221 检测非主体结构非氢原子Ueq(max)/Ueq(Min)范围。
对比平常之大的比值发出警报_222 检测主体结构氢原子Ueq(max)/Ueq(Min)范围。
对比平常之大的比值发出警报范围。
对比平常之Ueq(max)/Ueq(Min)检测非主体结构氢原子_223 大的比值发出警报_230, _233 : Hirschfield 刚性键检查。
相近化学特征的原子应具有相同程度的各相异性参数，无序或过度精修可能会导致大小不一。
国际结算-单证知识套题(含答案)
合同的成立和生效必须采用书面形式，任何形式的电报或电传、电子邮件等，都不足以构成订单。
正确答案:B试题解析：合同的形式是由合同及内容决定的。
对于比较复杂的合同，法律一般规定采用书面形式，其他合同可以采取书面形式也可以采取其他形式。
电子合同、口头合同在国际贸易中也经常使用。
题目说法错误。
(1分)•A、正确•B、错误错误：买方来电表示接受卖方发盘，但要求将D/P即期改为D/P远期，卖方缄默，此时合同成立。
正确答案:B试题解析：买方的还盘中对发盘表示接受，但要求把D/P即期改为D/P远期，这是对发盘条件的实质性变更。
《联合国国际货物销售合同公约》中规定，除非受盘人毫不迟延的以口头或书面方式表示接受，否则该接受无效。
缄默并不等于接受。
因此本题中的情况合同不成立。
题目说法错误。
(1分)•A、正确•B、错误错误：在信用证业务中，受益人收到信用证修改通知书后，如不同意修改，应立即将信用证修改书退回通知行，否则视为同意接受。
正确答案:B试题解析：UCP600第十条c款规定：“在受益人告知通知修改的银行其接受该修改之前，原信用证（或含有先前被接受的修改的信用证）的条款对受益人仍然有效。
受益人应提供接受或拒绝修改的通知。
如果受益人未能给予通知，当交单与信用证以及尚未表示接受的修改的要求一致时，即视为受益人已作出接受修改的通知，并且从此时起，该信用证被修改。
”受益人接受或者拒绝的方式是提供接受或拒绝的通知，如果未给予通知，视为接受。
题目说法错误。
(1分)•A、正确•B、错误按INCOTERMS2000的规定，以C组贸易术语成交签订的合同都属于装运合同。
正确答案:A 试题解析：装运合同就是只管按时装运,不管货物何时到达。
按照INCOTERMS2000的解释，以C组贸易术语成交，风险划分界限均在装运地点，即装运港或其它装运地点，之后的风险由买方承担。
因此，C组贸易术语成交签订的合同都属于装运合同。
题目说法正确。
(1分)•A、正确•B、错误上海一公司以CIF条件从国外进口一批货物，货物在运输途中遭遇飓风，全部损失，几天后，对方凭包括正本提单在内的全套合格单据要求我方付款，我方以货物灭为由拒绝付款，这种做法是合理的。
check-cif常见错误解决
Check cif1 吸收校正问题Info on Absorption Correction Method Missing ... ?解决：将cif文件中的_exptl_absorpt_correction_type ?问号改为multi-scan（一般是改为这个）同时，将cif文件中的_exptl_absorpt_process_details ?问号改为SADABS只改第一项，会出现这样的错误提示：An _exptl_absorpt_correction_type has been givenwithout a literature citation. This should be containedin the exptl_absorpt_process_details field. Absorptioncorrection given as multi-scan2 空间群问题No _symmetry_space_group_name_H-M Given ........ ?解决：在ins或是res中找，titl一栏就是空间群名称，一般没有做过空间群的转换，这里就是了。
最保险的方法是在生成的check cif页面上就有，例如Space group C 2/m 这个绝对不会搞错3 No su's on H-atoms, but refinement reported as . mixed报告中显示对H原子的修正方法是混合模式但没有列出H原子相关的偏差。
解决：将mixed改为constr如果H只是通过Hadd加到C上，而没有H加到游离的氧原子上，则Refine-ls-hydrogen-treatment constr(而不是填写mixed)4Ratio of Maximum / Minimum Residual Density .... 2.72正负残留峰的双值应该接近1，出现这样的错误表明精修不到位，可能还有残余峰。
CIF常见错误及应对策略
CIF常见错误及应对策略checkCIF/PLATON reportNo syntax errors found. CIF dictionary Interpreting this report Datablock: 4-926Bond precision:C-C = 0.0104 A Wavelength=0.71073 Cell:a=8.1996(12)b=24.564(4)c=15.512(2) alpha=90beta=95.884(3)gamma=90Calculated ReportedVolume3107.9(8)3107.9(8)Space group P 21/c P2(1)/cHall group-P 2ybc ?Moiety formula C25 H36 B Ir N6 O4, C H2Cl2C25 H36 B Ir N6 O4, C H2Cl2Sum formula C26 H38 B Cl2 Ir N6 O4C26 H38 B Cl2 Ir N6 O4Mr772.55772.53Dx,g cm-3 1.651 1.651Z44Mu (mm-1) 4.509 4.509F0001536.01536.0F000’1532.02h,k,lmax11,34,2111,34,21Nref9072 8739Tmin,Tmax0.258,0.6970.280,0.700Tmin’0.258Correction method= ’MULTI-SCAN’Data completeness= Ratio = 0.963Theta(max)= 30.010R(reflections)= 0.0536( 6904)wR2(reflections)= 0.1269( 8739)S = 1.043Npar= 369The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level BPLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C53 - C54 ... 1.29 Ang.Author Response: C53-C54 is a eta2-bonded olefin ligand with C(sp2)=C(sp2) disposition.Alert level CABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10Tmin and Tmax reported: 0.280 0.700Tmin and Tmax expected: 0.250 0.697RR = 1.114Please check that your absorption correction is appropriate.Author Response: The absorption correcttion (SADABS, multi-scan) wasfound to be appropriate, PLATON necessarily overestimates absorptioneffects.PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96Author Response: Due to broad reflections, some of them had to be removedbecause of inacceptable disagreement with equivalents.PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ir - C51 .. 7.22 su Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (10)Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A**3 Author Response: The structure contains continuous channels extending atx,0.5,0 and x,0,0.5 along the a-axis. These channels are loosely filled withcomparatively well ordered CH2Cl2. The remaining voids between theCH2Cl2 molecules (51 \%A^3^ per cavity, four equivalent cavities per unitcell) might be suitable to take up further solvent (crystals from CH2Cl2 /pentane), but none was seen in difference Fourier syntheses and squeezingwith program PLATON did not give significant improvement or change.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (3)0 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem8 ALERT level C = Check and explain0 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data4 ALERT type 2 Indicator that the structure model may be wrong or deficient4 ALERT type 3 Indicator that the structure quality may be low1 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkDatablock: 6-897Bond precision:C-C = 0.0086 A Wavelength=0.71073Cell:a=13.7032(12)b=13.9350(12)c=15.1568(14)alpha=90beta=90gamma=90Calculated ReportedVolume2894.3(4)2894.3(4)Space group P 21 21 21 P2(1)2(1)2(Hall group P 2ac 2ab ?Moiety formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Sum formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Mr709.04709.02Dx,g cm-3 1.627 1.627Z44Mu (mm-1) 4.745 4.745F0001400.01400.0F000’1395.42h,k,lmax19,19,2119,19,21Nref4696( 8475)8304Tmin,Tmax0.418,0.5660.330,0.570Tmin’0.063Correction method= ’MULTI-SCAN’Data completeness= 1.77(0.98)Theta(max)= 30.040R(reflections)= 0.0381( 6683)wR2(reflections)= 0.0680( 8304)S = 0.996Npar= 345The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level APLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.11 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level BPLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.21 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level CPLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (9)Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 58.00 A**3 Author Response: The structure was apparently a solvate, crystallized fromdichloromethane / pentane, and has largely lost the solvent prior to X-raymeasurement during transport. 4 separate symmetry equivalent solventcavities of 58.00 A**3 each exist in the unit cell. Application of procedureSQUEEZE (program PLATON) did not bring about a significant improval ofrefinement results and therefore was not retained for the final refinement. Thecompound is therefore considered as a DESOLVATE with no solvent contentgiven in chemical formula and quantities derived thereof.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (4)Alert level GREFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the_publ_section_exptl_refinement section of the submitted CIF.From the CIF: _diffrn_reflns_theta_max 30.04From the CIF: _reflns_number_total 8304Count of symmetry unique reflns 4696Completeness (_total/calc) 176.83%TEST3: Check Friedels for noncentro structureEstimate of Friedel pairs measured 3608Fraction of Friedel pairs measured 0.768Are heavy atom types Z>Si present yesAuthor Response: The estimate ic correct. Note that the compound was aracemate which crystallized in a chiral space group. Absolute configurationis therefore not of importance.1 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem3 ALERT level C = Check and explain1 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data2 ALERT type 2 Indicator that the structure model may be wrong or deficient2 ALERT type3 Indicator that the structure quality may be low2 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkPublication of your CIF in IUCr journalsA basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.Publication of your CIF in other journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. PLATON version of 09/07/2006; check.def file version of 27/06/2006。
单晶Checkcif所有检测内容汇总及解释以及解决方法
Checkcif所有检测内容汇总以下内容均基于IUCr官方网站的说明，同Platon软件有少许差别，请注意分辨。
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan.警告原因：采用了吸收校正，但是没有给出吸收校正细节和参考文献。
解决方法：在_exptl_absorpt_process_details项下给出吸收校正文献和细节。
如果没做吸收校正_exptl_absorpt_correction_type后面改成none。
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside。
警告原因：分子式和Z值没有给对。
解决方法：在ins里给对分子式和Z值重新精修生成cif。
CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier.警告原因：cif中使用的单词无法被识别。
解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.警告原因：晶体颜色描述无法被cif识别。
解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。
数据检查cif文件时常见问题及解决办法一、需要修改参数和添加命令
数据检查cif文件时常见问题及解决办法一、需要修改参数和添加命令进行精修的问题1、Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 77.73 %问题：理论计算的单胞线性吸收系数与cif文件中不一致2、Check R eported M olecular Weight ................ 78.48问题：分子式不正确。
3、Reported F000 D iffers f r om C alcd (o r M issing)... ? Check问题：单胞中的电子数不正确。
解决方法：根据空间群修改res文件中晶胞内原子个数及Z值。
4、Minimum Crystal Dimension M issing (o r E rror) ... ? D o !5、Medium Crystal D imension M issing (o r E rror) ... ? D o !6、Maximum Crystal D imension M issing (o r E rror) ... ? D o !问题：Cif文件中没有晶体尺寸。
解决办法：在res文件中加入SIZE命令和晶体尺寸进行精修。
7、CIF Contains no X-H Bonds ...................... ? C heck8、CIF Contains no X-Y-H or H-Y-H Angles .......... ? C heck问题：cif文件中没有与氢原子有关的键长和键角。
解决办法：在res文件中添加BOND $H 和CONF 命令进行精修。
9、Centre of G ravity not Within U nit Cell: R esd. # 1问题：分子不在晶胞内。
解决办法：将分子移到晶胞内进行精修。
10、The absolute value of parameter shift to su ratio > 0.2011、Absolute value of the parameter shift to su ratio given 5.41312、Additional refinement cycles may be required.Maximum Shift/Error ............................ 5.41问题：参与精修的参数没有收敛。
单晶Checkcif所有检测内容汇总及解释以及解决方法
Checkcif所有检测内容汇总以下内容均基于IUCr官方网站的说明，同Platon软件有少许差别，请注意分辨。
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan.警告原因：采用了吸收校正，但是没有给出吸收校正细节和参考文献。
解决方法：在_exptl_absorpt_process_details项下给出吸收校正文献和细节。
如果没做吸收校正_exptl_absorpt_correction_type后面改成none。
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside。
警告原因：分子式和Z值没有给对。
解决方法：在ins里给对分子式和Z值重新精修生成cif。
CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier.警告原因：cif中使用的单词无法被识别。
解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.警告原因：晶体颜色描述无法被cif识别。
解决方法：检查单词拼写是否有错误，是否为cif可识别的单词。
申请CCDC常见错误解决
Check cif1 吸收校正问题Info on Absorption Correction Method Missing ... ?解决：将cif文件中的_exptl_absorpt_correction_type ?问号改为multi-scan（一般是改为这个）同时，将cif文件中的_exptl_absorpt_process_details ?问号改为SADABS只改第一项，会出现这样的错误提示：An _exptl_absorpt_correction_type has been givenwithout a literature citation. This should be containedin the exptl_absorpt_process_details field. Absorptioncorrection given as multi-scan2 空间群问题No _symmetry_space_group_name_H-M Given ........ ?解决：在ins或是res中找，titl一栏就是空间群名称，一般没有做过空间群的转换，这里就是了。
最保险的方法是在生成的check cif页面上就有，例如Space group C 2/m 这个绝对不会搞错3 No su's on H-atoms, but refinement reported as . mixed报告中显示对H原子的修正方法是混合模式但没有列出H原子相关的偏差。
解决：将mixed改为constr如果H只是通过Hadd加到C上，而没有H加到游离的氧原子上，则Refine-ls-hydrogen-treatment constr(而不是填写mixed)4Ratio of Maximum / Minimum Residual Density .... 2.72正负残留峰的双值应该接近1，出现这样的错误表明精修不到位，可能还有残余峰。
单晶结构解析总结
4、XL （各向同性修正）（或差值F峰合成）；
(1) 计算更新后的.ins文件或前边XL精修的结果，产生新 的.res（结果文件）和.lst文件（记录精修过程）
(2) 精修的参数 a 原子坐标（general positions
b 原子的位移参数(atomic displacement parameters)
a, b, c, , 晶系，Laue群 系列hkl, I, (I)等
晶 体 结 构 分 析 的 步 骤
4. 衍射数据的还原与校正
系列hkl, Fo2, (Fo)等
5. 结构解析： 直接法与Patterson法 Fourier合成
部分或全部原子坐标
6. 结构模型的精修
全部原子坐标和位移参数等
参数：
1. (mm1 or cm1 ) 线性吸收系数பைடு நூலகம்（linear absorption coefficient)为X射线束以 x路径通过晶体时被减弱的程度系数。
•
2. Rint由所有等效衍射点的平均差别计算。
它反应吸收校正效果的好坏，如果有充足的等效点，
进行合适的吸收校正后，应该有Rint 5% (P65 和 P101) Rint越小（如0.05)，表明等效衍射点的强度在实验误差 范围内确实相等；相反，如果Rint达到0.1左右，表明 等效衍射点的强度其实并不相等，引起的主要原因： (1) 衍射数据的精度不好，如数据整体太弱；
单晶结构分析电子教案
第五章 用SHELXTL程序 进行结构分析的方法
单证技能4-考试必备
错误：〔〕信用证条款：DESCRIPTIONS OF GOODS: JACKETS FOB VALUE:USD11,000.00, FREIGHT CHARGES: USD400.00 TOTAL CFR NEW YORK USD11,400.00 提单显示：正确答案:A(5分)•A、FREIGHT PREPAID, FREIGHT CHARGES PREPAID USD400.00•B、FREIGHT PREPAID, FREIGHT CHARGES TO COLL ECT USD400.00•C、FREIGHT COLLECT, FREIGHT CHARGES TO COLLECT USD400.00•D、FREIGHT COLLECT, FREIGHT CHARGES PREPAID USD400.00错误：( ) 信用证条款：PORT OF LOADING: SHANGHAI PORT OF DISCHARGE: NEW YORK WITH TRANSHIPMENT VIA MIAMI. DOCUMENNTS REQUIRED: INSURANCE POLICY IN NEGOTIABLE FORM ENDORSED IN BLANK COVERING OCEAN TRANSPORTATION ALL RISKS AS PER ICC CLAUSES FOR 110PCT OF INVOICE VALUE WITH CLAIMS PAYABLE AT DESTINATION. 信用证未对保险单及保险条款做出任何其它规定。
提单显示转运港为MIAMI，卸货港为NEW YORK。
保险单显示投保条款为：正确答案:C (5分)•A、COVERING OCEAN TRANSPORTATION ALL RISKS AS PER CIC CLAUSES, COVER RISKS FROM SHANGHAI TO NEW YORK CLAIMS PAYABLE AT NEWYORK.•B、COVERING OCEAN TRANSDPORTATION ALL RISKS AS PER ICC CLAUSES, COVER RISKS FROM SHANGHAI TO MIAMI, CLAIMS PAYABLE ATNEW YORK.•C、COVERING OCEAN TRANSPORTATION All RISKS AS PER ICC CLAUSES, COVER RISKS FROM SHANGHAI TO NEW YORK, SUBJECT TO 5PCTFRANCHISE, CLAIMS PAYABLE AT NEW YORK.•D、COVERING OCEAN TRANSPORTATION ALL RISKS AS PER PICC CLAUSES, COVER RISKS FROM SHANGHAI TO NEW YORK, CLAIMS PAYABLEAT NEW YORK.错误：( ) 合同条款:PRICE TERMS: CIP JAPANFULL SET OF INSURANCE FOR AT LEAST 110% OF INVOICE VALUE COVERING ALL RISKS, WAR RISKS AND SRCC.发票显示:PRICE TERMS: CIP KYOTO以下投保单上填写正确的选项是：正确答案:D试题解析：(5分)•A、目的地: KYOTO 保险加成: 110%险别: ALL RISKS, WAR RISKS AND SRCC 保险单正本份数：两份•B、目的地: TOKYO 保险加成: 10%险别: ALL RISKS AND WAR RISKS 保险单正本份数：两份•C、目的地: TOKYO 保险加成: 10%险别: ALL RISKS 保险单正本份数：两份•D、目的地: KYOTO 保险加成: 10%险别: ALL RISKS, WAR RISKS AND SRCC 保险单正本份数：两份错误信用证条款：DOCUMENTS REQUIRED: FULL SET OF CLEAN ON BOARD OCEAN B/L CONSIGNED TO THE APPLICANT MARKED FREIGHT PREPAID.货物的承运人为XYZ SHIPPING COMPANY，承运人的代理人为ABC LOGISTICS COMPANY。
单证员考试审证题及参考答案（2）
单证员考试审证题及参考答案（2）单证员考试审证题及参考答案2.进口国开来的有错误的`信用证ISSUING BANK: NATIONAL BANK OF SOUTH AFRICA, DURBANADVISING BANK: BANK OF CHINA, ZHEJIANG BRANCHSEQUENCE OF TOTAL *27: 1/1FORM OF DOC. CREDIT *40A: IRREVOCABLEDOC. CREDIT NUMBER *20: NBB12-06-287DATE OF ISSUE 31C: 120612EXPIRY *31D: DATE 120716 PLACE AT DURBANAPPLICANT *50: SAYID TOOL ENTERPRISES753 TARRAGONA ROADDURBAN SOUTH AFRICABENEFICIARY *59: ZHENJIANG YK GG HAND TOOL I/E CO., LTD.269 HUAYANG ROADZHEJIANG CHINAAMOUNT *32B: CURRENCY USD AMOUNT 25700.00AVAILABLE WITH/BY *41D: ANY BANKBY NEGOTIATIONDRAFT AT … 42C: AT SIGHTFOR FULL INVOICE VALUEDRAWEE 42D: NATIONAL BANK OF SOUTH AFRICADURBANPARTIAL SHIPMENT 43P: NOT ALLOWEDTRANSSHIPMENT 43T: ALLOWEDPORT OF LOADING 44E: NINGBO / SHANGHAIPORT OF DISCHARGE 44F: DURBAN SOUTH AFRICALATEST DATE OF SHIP. 44C: 120716 DESCRIPTION OF GOODS 45A:HAND TOOLS AS PER S/C NO. YKGG120906CIFC5 DURBAN10PCS COMBINATION SPANNER1200SETS, USD11.00PER SET12PCS DOUBLE OFFSET RING SPANNER1000SETS, USD12.50 PER SETPACKING: IN ONE CARTON OF 20 SETS EACH, TOTAL IN ONE 20 FEET FULL CONTAINER LOAD. DOCUMENTS REQUIRED 46A:+SIGNED COMMERCIAL INVOICE IN THREE COPIES+FULL SET CLEAN ON BOARD OCEAN BILL OF LADING MADE OUT TO ORDER MARKED FREIGHT COLLECT NOTIFY APPLICANT+PACKING LIST IN THREE COPIES+CERTIFICATE OF ORIGIN GSP FORM A IN ONE COPIES + INSPECTION CERTIFICATE FOR QUALITY ISSUED BY ENTRY-EXIT INSPECTION AND QUARANTINE OF THE PEOPLE’S REPUBLIC OF CHINA+BENEFICIARY’S CERTIFICATE STATING THAT EACH COPY OF INVOICE, BILL OF LADING AND PACKING LIST HAVE BEEN SENT TO APPLICANT IMMEDIATELY AFTER SHIPMENTADDITIONAL COND. 47A:+DOCUMENTS PRESENTED WITH DISCREPANCY WHETHER INDICATED OR FOUND IS SUBJECT TO A HANDLING FEE OF USD50.00 WHICH IS PAYABLE BY THE BENEFICIARY AND WILL BE DEDUCTED FROM PROCEEDS UPON NEGOTIATION+THIS CREDIT IS SUBJECT TO THE U. C. P. FORDOCUMENTARY CREDITS (2007 REVISION) ICCPUBLICATION NO 600DETAILS OF CHARGES 71B: ALL BANK CHARGES OUTSIDE SOUTH AFRICA AREFOR ACCOUNT OF THE BENEFICIARYPRESENTATION PERIOD 48: WITHIN 5 DAYS AFTER THE DATE OF SHIPMENT BUTWITHIN THE VALIDITY OF THE CREDITCONFIRMATION *49: WITHOUTINSTRUCTION 78: ON RECEIPT OF DOCUMENTS IN ORDER AT OURCOUNTER, WE SHALL REMIT IN ACCORDANCE WITHTHE NEGOTIATING BANK’S INSTRUCTION IN THESAME CURRENCY OF THE CREDITSEND. TO REC. INFO. 72: DOCUMENTS TO BE DISPATCHED BY COURIER SERVICEIN ONE LOT TO NATIONAL BANK OF SOUTH AFRICA,TRADE SERVICES, 109 ORANGE STREET DURBAN,SOUTH AFRICA经审核，信用证中的错误有如下十处：(1)40A信用证种类错，应该是：CONFIRMED AND IRREVOCABLE。
check cif Alert 问答
1.问：在使用checkCIF service进行投稿前检查时，出现了如下的几个alert，想请教该怎么改进。
尤其是两个C类问题！Alert level CPLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1C16 H24 O3--------------------------------------------------------------------------------Alertlevel GPLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 273 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 273 K PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C18-------------------------------------------------------------------------------- 0 ALERTlevel A = In general: serious problem0 ALERT level B = Potentially serious problem2 ALERT level C = Check and explain3 ALERT level G = General alerts; check2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data0 ALERT type 2 Indicator that the structure model may be wrong or deficient0 ALERT type 3 Indicator that the structure quality may be low3 ALERT type4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkPLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?答：在CIF文件中加_symmetry_space_group_name_Hall具体如下:1）是加在_symmetry_space_group_name_H-M 之后例如:_symmetry_space_group_name_H-M 'P 21/c'_symmetry_space_group_name_Hall '-P 2ybc'2）该符号在checkcif后的网页的左上方找.PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1C16 H24 O3分子重心不在单胞内, 要平移或对称操作后, 使得大部分原子的分数坐标都在单胞内,即大部分原子的坐标都是正分数,而不是1.xxx或-0.xxxx具体可在.ins中加move 指令或在xp中用sgen.操作完毕后要重新修正到收敛,产生新的.cif.alert G可不理.第一个加上空间群一列第二个ms分子没在单胞内移动2.cif A错误PLAT307_ALERT_2_A Isolated Metal Atom (Unusual !) ................ Pb1_dPLAT307_ALERT_2_A Isolated Metal Atom (Unusual !) ................ Pb1_i 有没有见过这样的A错误A 错误解释This test reports on metal atoms that are not bonded or at coordinationdistance of other atoms. Isolated ions are very unusual (or non-existent ?)解决方案：把重金属删除后，重新再找。
CheckCIF问题-缺失项目值
有一次在进行checkCIF结构验证时，遇到如图1所示的语法问题（Syntax problems）。
▲图1 语法问题描述大意如下ERROR: Value missing at line 95错误：第95行处缺值>>> "_exptl_crystal_size_max">>> "_exptl_crystal_size_max"*** A dataname is not accompanied by a matching value. The dataname may be on the line preceding the one indicated.*** 数据名称没有附带匹配值。
数据名称可能在所指示的数据名称的前一行上。
根据提示可知，第95行为"_exptl_crystal_size_max"，如图2所示，"_exptl_crystal_size_max"有对应的项目值“0.26”，提示表示问题可能在作指示的"_exptl_crystal_size_max"的前一行“_exptl_crystal_mounting_method”上，发现该项没有项目值，连“?”都没有，这样的情况下，系统会把“_exptl_crystal_size_max 0.26”视作“_exptl_crystal_mounting_method”的项目值，然而"_exptl_crystal_size_max"也是一个项目，所以这里就产生问题了，也就导致了图1所示的问题使得checkCIF结构验证无法进行。
▲图2 问题描述的第95行所在处搞清楚了问题所在，那就很好解决了，把“_exptl_crystal_mounting_method”的项目值填上即可，如图3–4所示，或者直接把项目“_exptl_crystal_mounting_method”删除也可以。
check-cif常见a类错误解答
问题：
PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 7.95 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.78 Ratio 这二条是指原子有较大的非正定，说明没有修正好。 解决方法：可以考虑将这个有较大无序的 O 进行分比（如占位率 0.5：0.5）再修。 如果是衍射数据质量不够好而无法得到好的修正结果，那只有重新采集数据了。
_241, _242 检测相对于相邻原子过高或过低的 U(eq)值。原子的 U(eq) 值会被拿 去与所有非氢原子的平均 U(eq)去比较，如果值太大，可能是原子定错了。
_013 : 检测报告与衍射范围和数据的完整度 _020 : 检测 R(int)。R(int)最好小于 0.1。但是基于非常有限数量的平均数据的 R(int) 没什么意义 _021 : 检查 观测衍射数目/期望数目的比值 期待数目对应于劳埃群的不对称单 元中的数目。对于中心对称的结构，期望币值为小于或等于 1.0;对于非中心对称 结构则小于 2。超过这些数据可能是：对称性消光没有从观测数据中消除或采用 过多的数据进行精修 _022 :检测完整度，检测报道的独立衍射点与期望的给定的分辨率 _023 : Check θmax。检测分辨率。当 sin (θ)/λ <0.6 时，发布警告。 _024 : 检测优化的平均 Friedel 对。对于含有比硅轻的原子的 MoKa 数据，平均 Friedel 对是优先的。SHELXL97 精修中采用 MERG 4。 _025 : 检查 h,k,l 范围 _026 : 检查弱点，检查 2σ 以上的独立数据的衍射是否充分 _030 检测精修的消光参数是否有意义，检测它的值是否明显大于相应的 s.u。如 果不是，这个参数应从结构模型精修中删除。目前默认值为 3.33 s.u _032 检测 Flack 参数的 S.U. _033 检测 Flack 参数偏离零的程度，即检查绝对构型的正确性。 _040 检查化合物中碳原子上是否有氢原子 _041 比较报道的与计算的总分子式 Compare the Reported and Calculated Sum Formula _042 比较报道的与计算的残基分子式 Compare the reported and Calculated Moiety Formula _043 比较报道的和计算的分子量 Compare Reported and Calculated Molecular Weight _044 比较报道的和计算的分子量密度 _045 比较报道的和计算的 Z 值 _046 检测报道的 Z, MW, D(calc) 是否一致 _050 检测给出的 mu 值 _051 测试报道的和计算的 mu 的差别。 _052 测试吸收校正方法的条件 _053 测试晶体尺寸最小值 xtal_dimension_min 的条件 _054 测试晶体尺寸中间值 _055 测试晶体尺寸最大值
CIF常见错误及应对策略
checkCIF/PLATON reportNo syntax errors found. CIF dictionary Interpreting this report Datablock: 4-926Bond precision:C-C = 0.0104 A Wavelength=0.71073 Cell:a=8.1996(12)b=24.564(4)c=15.512(2) alpha=90beta=95.884(3)gamma=90Calculated ReportedVolume3107.9(8)3107.9(8)Space group P 21/c P2(1)/cHall group-P 2ybc ?Moiety formula C25 H36 B Ir N6 O4, C H2Cl2C25 H36 B Ir N6 O4, C H2Cl2Sum formula C26 H38 B Cl2 Ir N6 O4C26 H38 B Cl2 Ir N6 O4Mr772.55772.53Dx,g cm-3 1.651 1.651Z44Mu (mm-1) 4.509 4.509F0001536.01536.0F000’1532.02h,k,lmax11,34,2111,34,21Nref9072 8739Tmin,Tmax0.258,0.6970.280,0.700Tmin’0.258Correction method= ’MULTI-SCAN’Data completeness= Ratio = 0.963Theta(max)= 30.010R(reflections)= 0.0536( 6904)wR2(reflections)= 0.1269( 8739)S = 1.043Npar= 369The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level BPLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C53 - C54 ... 1.29 Ang.Author Response: C53-C54 is a eta2-bonded olefin ligand with C(sp2)=C(sp2) disposition.Alert level CABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10Tmin and Tmax reported: 0.280 0.700Tmin and Tmax expected: 0.250 0.697RR = 1.114Please check that your absorption correction is appropriate.Author Response: The absorption correcttion (SADABS, multi-scan) wasfound to be appropriate, PLATON necessarily overestimates absorptioneffects.PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96Author Response: Due to broad reflections, some of them had to be removedbecause of inacceptable disagreement with equivalents.PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.18 Ratio Author Response: Remote terminations of a Ir complex with higher mobility.PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ir - C51 .. 7.22 su Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (10)Author Response: Moderate data quality in context with desolvation andIr as heavy atom.PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A**3 Author Response: The structure contains continuous channels extending atx,0.5,0 and x,0,0.5 along the a-axis. These channels are loosely filled withcomparatively well ordered CH2Cl2. The remaining voids between theCH2Cl2 molecules (51 \%A^3^ per cavity, four equivalent cavities per unitcell) might be suitable to take up further solvent (crystals from CH2Cl2 /pentane), but none was seen in difference Fourier syntheses and squeezingwith program PLATON did not give significant improvement or change.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (3)0 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem8 ALERT level C = Check and explain0 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data4 ALERT type 2 Indicator that the structure model may be wrong or deficient4 ALERT type 3 Indicator that the structure quality may be low1 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkDatablock: 6-897Bond precision:C-C = 0.0086 A Wavelength=0.71073Cell:a=13.7032(12)b=13.9350(12)c=15.1568(14)alpha=90beta=90gamma=90Calculated ReportedVolume2894.3(4)2894.3(4)Space group P 21 21 21 P2(1)2(1)2(Hall group P 2ac 2ab ?Moiety formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Sum formula C23 H32 B Cl Ir N7 O4C23 H32 B Cl Ir N7 O4Mr709.04709.02Dx,g cm-3 1.627 1.627Z44Mu (mm-1) 4.745 4.745F0001400.01400.0F000’1395.42h,k,lmax19,19,2119,19,21Nref4696( 8475)8304Tmin,Tmax0.418,0.5660.330,0.570Tmin’0.063Correction method= ’MULTI-SCAN’Data completeness= 1.77(0.98)Theta(max)= 30.040R(reflections)= 0.0381( 6683)wR2(reflections)= 0.0680( 8304)S = 0.996Npar= 345The following ALERTS were generated. Each ALERT has the formattest-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.Alert level APLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.11 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level BPLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.21 Ratio Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).Alert level CPLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang (9)Author Response: One terminal COOMe group (C54, O58, O59, C510) issomewhat mobile despite low temperature measurement at 173K. This isprobably in context with a solvent content of the crystal largely lost prior toX-ray data collection (see below).PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 58.00 A**3 Author Response: The structure was apparently a solvate, crystallized fromdichloromethane / pentane, and has largely lost the solvent prior to X-raymeasurement during transport. 4 separate symmetry equivalent solventcavities of 58.00 A**3 each exist in the unit cell. Application of procedureSQUEEZE (program PLATON) did not bring about a significant improval ofrefinement results and therefore was not retained for the final refinement. Thecompound is therefore considered as a DESOLVATE with no solvent contentgiven in chemical formula and quantities derived thereof.PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) (4)Alert level GREFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the_publ_section_exptl_refinement section of the submitted CIF.From the CIF: _diffrn_reflns_theta_max 30.04From the CIF: _reflns_number_total 8304Count of symmetry unique reflns 4696Completeness (_total/calc) 176.83%TEST3: Check Friedels for noncentro structureEstimate of Friedel pairs measured 3608Fraction of Friedel pairs measured 0.768Are heavy atom types Z>Si present yesAuthor Response: The estimate ic correct. Note that the compound was aracemate which crystallized in a chiral space group. Absolute configurationis therefore not of importance.1 ALERT level A = In general: serious problem1 ALERT level B = Potentially serious problem3 ALERT level C = Check and explain1 ALERT level G = General alerts; check0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data2 ALERT type 2 Indicator that the structure model may be wrong or deficient2 ALERT type3 Indicator that the structure quality may be low2 ALERT type 4 Improvement, methodology, query or suggestion0 ALERT type 5 Informative message, checkPublication of your CIF in IUCr journalsA basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.Publication of your CIF in other journalsPlease refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.PLATON version of 09/07/2006; check.def file version of 27/06/2006。
CIF详细的解释
CIF详细的解释COMPOUND 1 CHECKCIF: A-ALERT ExplanationTHETM01_ALERT_3_A The value ofsine(theta_max)/wavelength is less than 0.550Calculatedsin(theta_max)/wavelength =0.5000PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....19.60 Deg.PLAT027_ALERT_3_A_diffrn_reflns_theta_full (too) Low ............ 19.60 Deg. THESE CRYSTALS WERE EXTREMELY SMALL AND WEAKLY DIFFRACTING AND IT WAS NECESSARY TO USE SYNCHROTRON RADIATION (SR) FOR THE DATA COLLECTION; THE CRYSTAL DIMENSIONS WERE 0.075 0.075 0.013 MM. EVEN WITH SR THE CRYSTAL DIFFRACTED POORLY AT HIGHER RESOLUTION AND THEREFORE THE DATA WERE CUT ATSIN(THETA_MAX)/WAVELENGTH =0.5000 ANDTHETA = 19.6 DEG.PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......43 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED C AND O ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.PLAT432_ALERT_2_A Short Inter X...Y Contact C83B .. C22S ..2.69 Ang. THE SHORT CONTACT IS BETWEEN TWODISORDERED, PARTIALLY OCCUPIED ATOMS; THE OCCUPANCY OF C83B IS 0.5 AND THAT OF C22S IS 0.25.PLAT432_ALERT_2_A Short Inter X...Y Contact C83B .. C21S ..2.76 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS; THE OCCUPANCY OF C83B IS 0.5 AND THAT OF C21S IS 0.25.PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 5509.00 A**3 AS IS COMMONLY THE CASE WITH THESE LARGE AND COMPLEX CLUSTER COMPOUNDS, THE CRYSTAL LATTICE CONTAIN LARGE AMOUNTS OF HIGHLY DISORDERED SOLVENT IN THE VOIDS WHICH CANNOT BE MODELLED; THE LARGEST PEAKS IN THE FINAL DIFFERENCE MAP WERE AROUND 1 E/?3.COMPOUND 2 CHECKCIF: A-ALERT ExplanationPLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......18 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED C AND N ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ...5.42 Ratio IN GENERAL THE O ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR TWO PERIPHERAL WATER MOLECULES AND A SOLVENT WATER; THAT SUCH ATOMS SHOULD HAVE HIGHER THERMAL MOTION THAN MORE FIRMLY HELD ATOMS IN THE STRUCTURE IS NOT UNEXPECTED.PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED INTHIS HEAVY ATOM CONTAINING STRUCTUREPLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O2WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED IN THIS HEAVY ATOM CONTAINING STRUCTUREPLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O3WS THIS IS A WATER MOLECULE OF CRYSTALLISATION; THE H ATOMS COULD NOT BE LOCATED IN THIS HEAVY ATOM CONTAINING STRUCTURECOMPOUND 4 CHECKCIF: A-ALERT ExplanationCHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.90 <> 1.10From the CIF:_cell_formula_units_Z 4From the CIF:_chemical_formula_weight 5274.86TEST: Calculate formula weight from _atom_site_*atom mass num sumC 12.01 100.00 1201.10H 1.01 86.00 86.69N 14.01 2.00 28.01O 16.00 48.00 767.95Na 22.99 6.00 137.94Sb 121.75 16.00 1948.00 Calculated formula weight 4169.69 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 5274.86PLAT044_ALERT_1_A Calculated and Reported Dx Differ ..............THE LATTICE CONTAINS LARGE SOLVENT ACCESSSIBLE VOIDS, BUT THE SOLVENT WAS HIGHLYDISORDERED AND THEREFORE COULD NOT BE MODELLED. INSTEAD, THE DISORDERED SOLVENT WAS ACCOUNTED FOR USING THEPROGRAM SQUEEZE (Sluis, P.V.D. and Spek, A. L. (1990). Acta Cryst. A46, 194-201), WHICH ESTIMATED THAT 2234 ELECTRONS WERE LOCATED IN THE VOIDS OF 2612.4 A3, WHICH IS EQUIVALENTTO 102 MOLECULES OF MECN; THESE WERE INCLUDED IN THE FORMULA, LEADING TO THE DISCREPANCY BETWEEN THE FORMULA CALCULATED FROM THE ATOMS IN THE CIF, AND THE FORMULA INCLUDING THOSE SOLVENT ATOMS ESTIMATED BY SQUEEZE (ALSO AFFECTING THE CALCULATED MOLECULAR WEIGHT AND DENSITY)PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ...5.67 Ratio IN GENERAL THE O ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR 4 PERIPHERAL WATER MOLECULES WHICH ARE BONDED TO SODIUM; THAT SUCH ATOMS SHOULD HAVE HIGHER THERMAL MOTION THAN MORE FIRMLY HELD ATOMS IN THE STRUCTURE IS NOT UNEXPECTED.PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for Na2 THIS ARISES FROM THE FACT THAT THE WATER MOLECULES BONDED TO NA2 HAVE RELATIVELY HIGH ATOMIC DISPLACEMENT PARAMETERS.PLAT430_ALERT_2_A Short Inter D...A Contact O1S .. O23 ..2.44 Ang. THESE CLOSE CONTACTS ARISE BETWEEN WATER MOLECULES WHICH ARE PRESUMABLY HYDROGEN BONDED. THE PRECISION OF THE DETERMINATION OF THE INTERMOLECULAR CONTACT IS NOT HIGH BECAUSE OF THE HIGH UEQ OF O23 (0.183?2).PLAT430_ALERT_2_A Short Inter D...A Contact O1S .. O9 ..2.52 Ang. THESE CLOSE CONTACTS ARISE BETWEEN WATER MOLECULES WHICH ARE PRESUMABLY HYDROGEN BONDED.PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 1241.00 A**3 THE HIGHLY DISORDERED SOLVENT IN THE SOLVENT ACCESSIBLE VOIDS COULD NOT BE MODELLED BUT WAS INSTEAD ACCOUNTED FOR USING THE PROGRAM SQUEEZE (SEE ABOVE)COMPOUND 5PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......11 THE ISOTROPIC ATOMS IN THE MAIN RESIDUE ARE DISORDERED, PARTIALLY OCCUPIED ATOMS, WHICH DID NOT GIVE REALISTIC ATOMIC DISPLACEMENT PARAMETERS WHEN REFINED ANISOTROPICALLY.PLAT220_ALERT_2_A Large Non-SolventC Ueq(max)/Ueq(min) ...7.64 RatioPLAT220_ALERT_2_A Large Non-SolventC Ueq(max)/Ueq(min) ...4.84 Ratio IN GENERAL THE C ATOMS HAVE SIMILAR THERMAL PARAMETERS EXCEPT FOR SOME PERIPHERAL ATOMS WHICH ARE LESS FIRMLY HELD; SINCE THERE IS DISORDER IN THE STRUCTURE, IT IS NOT SURPRISING THAT SOME C ATOMS HAVE RELATIVELYHIGHER UEQ VALUESPLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C131 THIS IS THE CENTRAL ATOM OF A COORDINATED MECN WHICH IS NOT PARTICULARLY WELL ORDERED AS IS OFTEN THE CASE FOR PERIPHERAL GROUPS.PLAT430_ALERT_2_A Short Inter D...A Contact O3S .. O14S ..2.25 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS, (OCCUPANCIES OF 0.5).PLAT430_ALERT_2_A Short Inter D...A Contact O11S .. O14S ..1.88 Ang. THE SHORT CONTACT IS BETWEEN TWO DISORDERED, PARTIALLY OCCUPIED ATOMS(OCCUPANCIES OF 0.5).。
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问题： ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01.
解决方法：The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder
mixed
问题：
PLAT211_ALERT_2_A ADP of Atom C3 is NPD .....................
?
解决方法：原子非正定，无序或者空间群错误， 或者数据不好。这个原子如果
在结构中不甚重要，可以按各向同性处理，一般不影响发表 。用 ISOR 命令各
向同性，应该可以解决。
问题：
CIF Contains no X-H Bonds ......................
?
CIF Contains no X-Y-H or H-Y-H Angles ..........
?
解决方法：在 ins 文件中将 Bond 改为 Bond $h 命令,再在 XL 中精修一下就可以
问题：
Alert level A PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zn -- O1 .. 21.64 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zn -- O2 .. 12.23 su 解决方法：第一个问题在 INS 文件中把 EXTI 这行命令删掉再修就可以了 后两个 B 类错误可以在-lst 文件中 BOND 的下一行使用如写命令，然后精修： ELMU Zn O1 Zn O2 SIMU 0.007 0.001 Zn O1 Zn O2
_201 检测分子结构主体中各向同性的非氢原子，各向同性在通常的精修中并不 常用，只是在处理无序是才用到。
_202 检测溶剂分子或阴离子中各向同性的非氢原子
_211 检测主体分子的 NPD ADP's 。检测主体分子中各相异性参数中负值部分 （NPD is non-positive displacement ）
问题：
Hirshfeld Test Diff for C1 - C2
..
7.53 （delu 限制所指定的原子具有接近指定范围内的位移参数）
问题：
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..
_241, _242 检测相对于相邻原子过高或过低的 U(eq)值。原子的 U(eq) 值会被拿 去与所有非氢原子的平均 U(eq)去比较，如果值太大，可能是原子定错了。
_013 : 检测报告与衍射范围和数据的完整度 _020 : 检测 R(int)。R(int)最好小于 0.1。但是基于非常有限数量的平均数据的 R(int) 没什么意义 _021 : 检查 观测衍射数目/期望数目的比值 期待数目对应于劳埃群的不对称单 元中的数目。对于中心对称的结构，期望币值为小于或等于 1.0;对于非中心对称 结构则小于 2。超过这些数据可能是：对称性消光没有从观测数据中消除或采用 过多的数据进行精修 _022 :检测完整度，检测报道的独立衍射点与期望的给定的分辨率 _023 : Check θmax。检测分辨率。当 sin (θ)/λ <0.6 时，发布警告。 _024 : 检测优化的平均 Friedel 对。对于含有比硅轻的原子的 MoKa 数据，平均 Friedel 对是优先的。SHELXL97 精修中采用 MERG 4。 _025 : 检查 h,k,l 范围 _026 : 检查弱点，检查 2σ 以上的独立数据的衍射是否充分 _030 检测精修的消光参数是否有意义，检测它的值是否明显大于相应的 s.u。如 果不是，这个参数应从结构模型精修中删除。目前默认值为 3.33 s.u _032 检测 Flack 参数的 S.U. _033 检测 Flack 参数偏离零的程度，即检查绝对构型的正确性。 _040 检查化合物中碳原子上是否有氢原子 _041 比较报道的与计算的总分子式 Compare the Reported and Calculated Sum Formula _042 比较报道的与计算的残基分子式 Compare the reported and Calculated Moiety Formula _043 比较报道的和计算的分子量 Compare Reported and Calculated Molecular Weight _044 比较报道的和计算的分子量密度 _045 比较报道的和计算的 Z 值 _046 检测报道的 Z, MW, D(calc) 是否一致 _050 检测给出的 mu 值 _051 测试报道的和计算的 mu 的差别。 _052 测试吸收校正方法的条件 _053 测试晶体尺寸最小值 xtal_dimension_min 的条件 _054 测试晶体尺寸中间值 _055 测试晶体尺寸最大值
问题：
PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 7.95 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.78 Ratio 这二条是指原子有较大的非正定，说明没有修正好。 解决方法：可以考虑将这个有较大无序的 O 进行分比（如占位率 0.5：0.5）再修。 如果是衍射数据质量不够好而无法得到好的修正结果，那只有重新采集数据了。
Large
问题： 解 完 晶 体 后 check cif 出 现 A 类 错 误 No s.u. Given for Flack
Parameter ..............
?
不知道如何解决
解决方法：你这个结构是否有手性？
1. 如果有手性且有重原子，那在修正中加入 Flack 指令，修正后重新产生 CIF。
_220 检测主体结构非氢原子 Ueq(max)/Ueq(Min)范围。对比平常之大的比值发出 警报。太高或太低的值表明原子可能定错(i.e. Br versus Ag)
_221 检测非主体结构非氢原子 Ueq(max)/Ueq(Min)范围。对比平常之大的比值发 出警报
_222 检测主体结构氢原子 Ueq(max)/Ueq(Min)范围。对比平常之大的比值发出警 报
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . 解决方法：在 cif 里将_exptl_crystal_density_meas 0 改为：_exptl_crystal_density_meas ? 将_refine_ls_hydrogen_treatment mixed 改为：_refine_ls_hydrogen_treatment constr
附：
关于 CIF 检测中出现的 A,B 等类错误的说明
一般分为 8 类，分别为： # _0xx - general # _1xx - cell/symmetry # _2xx - adp-related # _3xx - intra geometry # _4xx - inter geometry # _5xx - coordination geometry # _6xx - void tests # _7xx – various test 下面我们分几次把问题的简要说明翻译成献给大家，希望能对您有所帮助！
_223 检测非主体结构氢原子 Ueq(max)/Ueq(Min)范围。对比平常之大的比值发出 警报
_230, _233 : Hirschfield 刚性键检查。相近化学特征的原子应具有相同程度的各 相异性参数，无序或过度精修可能会导致大小不一。原子的错误判定也会有这样 的结果。DELREF 技术 (e.g.DIFABS, SHELXA, XABS2) 校正的数据通常对含重 原子的键有较大的 DELU 值
2. 如果没有手性，或有手性但用 Mo 靶做小于 Si 元素的结构，则可在 CIF 的原
子信息这一栏的最后面添加一句话，如下所示：
_chemical_formula_sum
'C10 H18 O5 '
_chemical_formula_moiety
'C10 H18 O5 '
_chemical_formula_weight
了
问题：
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.37 修正轮数不够多 Maximum Shift/Error 值应该接近于 0，至少要在 0.02 以下。 解决方法：增加修正轮数（L.S. 后的数值改大）
?
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11 解决方法：主要注意 cif 文件中的以下这几行，_exptl_absorpt_correction_type 这 一项只要做了 xcif 就一般会自动填 'Multi-scan'，你也可根据自己的校正方法来 填。
问题：