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。

DIFF003_ALERT_1_A _diffrn_measurement_device_type is missing
警告原因：衍射设备类型缺失。

解决方法：一般都是CCD Area Detector，也可写成具体仪器型号。

SYMM001_ALERT_1_A _symmetry_cell_setting is missing
警告原因：cif中晶系信息没填。

解决方法：填上三斜、单斜、正交等晶系信息。

2014中已经用_space_group_crystal_system代替。

EXPT005_ALERT_1_A _exptl_crystal_description is missing
警告原因：cif中晶体描述项信息缺失。

解决方法：_exptl_crystal_description项后加上晶体性状（block，needle，plate等）。

EXPT009_ALERT_1_A No crystal dimensions have been given.
警告原因：没有给出晶体尺寸。

解决方法：_exptl_crystal_size_max、_exptl_crystal_size_mid、_exptl_crystal_size_min项下填上晶体尺寸。

EXPT108_ALERT_1_A The magnitudes of the crystal dimensions do not match min, min, max.
警告原因：exptl_crystal_size_max、_exptl_crystal_size_mid、_exptl_crystal_size_min项下没有按大小顺序排列。

解决方法：exptl_crystal_size_max对应最大数值，_exptl_crystal_size_min对应最小数值。

RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
警告原因：wR2值大于0.35
解决方法：检查精修模型是否有改进的方面，检查是否栾晶，检查数据质量。

RINTA01_ALERT_3_A The value of Rint is greater than 0.25
警告原因：数据一般，Rint较高。

解决方法：用Shel 999 0.84 切去部分高角度的点，如果不行只能重新收数据。

SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
警告原因：精修偏移值较大。

解决方法：增加精修轮数再精修，如果不行需要检查结构模型是否有问题，是否存在非正定，末端甲基类似基团是否存在旋转。

THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
警告原因：数据分辨率不够。

分辨率至少需达到0.84。

解决方法：删除omit或者shel命令，如无法解决只能重新收集数据。

PLAT002 Type_2 Report number of atomsites with distance/angle restraints
警告内容：002_ALERT_2_G Number of Distance or Angle Restraints on At Site
官方解释：This ALERT reports the number of atomic sites that are flagged asdistance or angle restrained (D-Flag)
警告详解：精修中使用了DFIX等距离限制命令，可以在cif文件中_atom_site_refinement_flags_posn上读出，该位上是D则表示被限制。

解决方法：一般无需解决，限制命令有合理解释即可。

去掉一些非必要的限制可以消除。

PLAT003 Type_2 Report number of non-Hatoms with Uiso or Uij restraints
警告内容：003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms
官方解释：This ALERT reports the number of non-H atoms that are flagged ashandled with Uiso or Uij restraints (U-Flag).
警告原因：精修中使用了DELU等温度因子限制命令，可以在cif文件中_atom_site_refinement_flags_adp 上读出，该位上是U则表示被限制。

解决方法：一般无需解决，限制命令有合理解释即可。

去掉一些非必要的限制可以消除。

PLAT004 Type_5 Report Dimensionalityof polymer
警告内容：004_ALERT_5_G Polymeric Structure Found with Dimension
官方解释：This ALERT reports on polymeric networks and their dimensionality asfound in the crystal structure. Note: Polymeric structures can be legitimate ordue to an erroneous structure analysis.
警告原因：结构中存在多维结构。

解决方法：一般无需解决，有合理解释即可。

需要注意检查是否有不正确的成键。

PLAT005 Type_5 Check for refinementinstruction file
警告内容：005_ALERT_5_G No _iucr_refine_instructions_details in theCIF
官方解释：No 'refinement details' record was found. Acta Cryst. requires theinclusion of the last shelxl.res file (in case of a SHELXL or XL refinement) inthe CIF embedded between records with semicolons in position 1, preceded by an _iucr_refine_instructions_details'record. Note: SHELXL2014 will automatically include the final .res as anembedded comment with the dataname '_shelx_res_file'.
警告原因：cif文件中缺少res文件。

解决方法：将res文件内容加入_iucr_refine_instructions_details项后，或使用ShelXL2014进行精修可以自动将res文件加入到cif文件中。

PLAT006 Type_5 Check for Extinctionparameter refinement
官方解释：This ALERT reports the refinement of an extinction parameter. SHELXL corrects Fobs values in the FCF forExtinction. JANA not.
警告原因：精修中采用了消光精修（EXTI）。

解决方法：一般无需解决，有合理解释即可。

需要注意检查消光系数是否有意义，即值远大于误差。

PLAT007 Type_5 Report on unrefined D-Hatoms
警告内容：007_ALERT_5_G Number of Unrefined Donor-H Atoms
官方解释：It is standard practice to refine Hydrogen atoms on hetero atoms asproof of their correct assignment. 警告原因：有氢键供体原子进行了限制性精修。

解决方法：去掉AFIX命令，将供体原子上的氢坐标照自由变量精修。

PLAT011 Type_1 Test for any ATOMSfound in CIF
官方解释：No atom coordinates were detected in the CIF prior to the U(i,j) loop.
警告原因：cif文件中没有任何原子的信息。

解决方法：一般不会出现，除非是只拟合晶胞参数。

如果误操作删除了原子信息，只需要从新精修生成cif文件即可。

PLAT012 Type_1 Check for_shelx_res_checksum
官方解释：The CIF contains a _shelx_res_file record but not an associate _shelx_res_checksumrecord.
警告原因：cif文件中包含_shelx_res_file记录，即res文件的内容，但是缺少_shelx_res_checksum这一信
息。

解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。

PLAT013 Type_1 Check for_shelx_hkl_checksum
官方解释：The CIF contains a _shelx_hkl_file record but not an associate _shelx_hkl_checksumrecord.
警告原因：cif文件中包含_shelx_hkl_file记录，即hkl文件的内容，但是缺少_shelx_hkl_checksum这一信息。

解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。

PLAT014 Type_1 Check for_shelxl_fab_checksum
官方解释：The CIF contains a _shelx_fab_file record but not an associate _shelx_fab_checksumrecord.
警告原因：cif文件中包含_shelx_fab_file记录，即fab文件的内容，但是缺少_shelx_hkl_checksum这一信息。

解决方法：一般不会出现，如果误操作删除了checksum信息，只需要从新精修生成cif文件即可。

PLAT015 Type_5 Check for refinementreflections details (SHELXL20xy)
官方解释：No embedded reflection record was found in the CIF file that wascreated with SHELXL20xy (or XL).SHELXL20xy automatically includes the '.hkl' file that was used in therefinement (along with the final '.res' file) as an embedded comment with thedataname '_shelx_hkl_file'. Do not change this dataname in_iucr_refine_reflections_details. Such a record is useful for archival and follow-upcalculations.
警告原因：cif文件中未包含hkl和res文件信息，这些对审稿和后续修正是十分有用的，建议将hkl和res文件包含进cif文件中。

解决方法：使用shelXL2014进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。

（如果使用OLEX2的话，在Report里选择Ignore HKL/RES即可）
PLAT016 Type_5 Check for refinementFAB file (SHELXL20xy)
No embedded .fab record was found in theCIF file that was created with SHELXL20xy (or XL). SHELXL20xy automaticallyincludes the '.fab' file that was used in the refinement (along with the final'.res' & '.hkl' files) as an embedded comment with the dataname'_shelx_fab_file'. Do not change this dataname. Such a record is useful forarchival and follow-up calculations.
警告原因：cif文件中未包含fab文件信息，这对审稿和后续修正是十分有用的，建议将fab文件包含进cif文件中。

（fab文件在SQUEEZE里使用较多）
解决方法：使用shelXL2014进行精修，程序会自动把hkl文件和ins文件加入到cif文件中。

（如果使用OLEX2的话，在Report里选择Ignore HKL/RES即可）
PLAT017 Type_1 Check theConsistency of Scattering Type
官方解释：Check for the correct scattering type assignment to this atom.
警告原因：检查原子的散射类型是否正确。

解决方法：一般不会出现，注意区分是中子衍射还是X射线衍射即可。

PLAT018 Type_1Check _diffrn_measured_fraction_theta_max and full identical
官方解释：_diffrn_measured_fraction_theta_max .NE. _full. The reported valueof _diffrn_measured_fraction_theta_full is not equal to the reported value of_diffrn_measured_fraction_theta_max with _diffrn_reflns_theta_max and_diffrn_reflns_theta_full reported as equal.
警告原因：cif中_diffrn_reflns_theta_max和_diffrn_reflns_theta_full相等，但是_diffrn_measured_fraction_theta_max和_diffrn_measured_fraction_theta_full不相等。

解决方法：一般不会出现，多数是手动填写cif时填写错误所致。

更改成正确的数值即可。

PLAT019 Type_1 Check_diffrn_measured_fraction_theta_max/full consistency
警告内容：019_ALERT_1_C _diffrn_measured_fraction_theta_full/_max< 1.0
官方解释：_diffrn_measured_fraction_theta_full/_max < 1.0 $F Report. Thereported value of _diffrn_measured_fraction_theta_full is less than thereported value of _diffrn_measured_fraction_theta_max. Their ratio is reportedwhen less than 1.0. When theta_full is less than theta_max such a valueindicates that there are relatively more reflections missing at lowerresolution.
警告原因：一般来说_diffrn_measured_fraction_theta_full要大于等于_diffrn_measured_fraction_theta_max。

当_diffrn_measured_fraction_theta_full小于_diffrn_measured_fraction_theta_max表明低角度点有较大量的丢失。

警告原因：omit或者shel删点过多。

解决方法：不用或者减少删点数量。

解决方法：重新还原数据或者重新收集数据。

补充知识：
Cif项：_diffrn_reflns_theta_max
官方解释：Maximum theta angle in degrees for the measured intensities. Thefraction of unique reflections measured out to this angle is given by _diffrn_measured_fraction_theta_max.
中文解释：所有衍射数据的最大theta角即为_diffrn_reflns_theta_max。

通过_diffrn_reflns_theta_max算出的数据完整度即为_diffrn_measured_fraction_theta_max。

Cif项：_diffrn_reflns_theta_full
官方解释：The theta angle (in degrees) at which the measured reflection countis close to complete. The fraction of unique reflections measured out to thisangle is given by _diffrn_measured_fraction_theta_full.
中文解释：衍射数据接近完整时的theta角即为_diffrn_reflns_theta_full。

通过_diffrn_reflns_theta_full算出的数据完整度即为_diffrn_measured_fraction_theta_full。

按照定义，_diffrn_reflns_theta_full会小于等于_diffrn_reflns_theta_max。

按照定义，当衍射数据合格时，_diffrn_measured_fraction_theta_full会大于等于_diffrn_measured_fraction_theta_max；当小于时，会报PLAT019的Alert。

PLAT020 Type_3 Check Rint
警告内容：020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.307 Report
官方解释：The value of Rint (i.e. _diffrn_reflns_av_R_equivalents) shouldnormally be considerably less than
0.12 and in the order of magnitude of the reported R-values. Rint may be relativelymeaningless when based on
a very limited number of averaged data. Higher valuesshould be accompanied by a suitable explanation in the_publ_section_exptl_refinement section. However, authors should first ensurethat there are not overlooked problems associated with the data or thespace-group. Elevated values for _diffrn_reflns_av_R_equivalents may beindicative of a need to recollect the data from a crystal of higher quality orthat there is a problem with the data treatment. Consider the following:
(a)The absorption corrections are inadequate or inappropriate.
(b)The overall quality of the data may be poor due to the crystal quality.
(c)The crystal is very weakly diffracting, so that a large proportion of essentially"unobserved" reflections are being used in the refinement. You shouldconsider using a better crystal or a data collection at low temperature and/or,if the compound is organic, using Cu radiation.
(d)You are working in the wrong crystal system or Laue group.
(e)You have only a very small number of equivalent reflections, which may lead toartificially high values of _diffrn_reflns_av_R_equivalents Note that if_diffrn_reflns_av_sigmaI/netI is also large, the quality of the data should beconsidered to be suspect.
警告原因：Rint值（cif文件中_diffrn_reflns_av_R_equivalents项）一般来说应小于0.12。

Rint值是对衍射数据的统计值，当数据冗余度低时Rint值意义不大。

当Rint值较大时，需要在cif中_publ_section_exptl_refinement项下进行合理解释。

作者应首先判断数据本身和空间群存在易被忽视的问题。

Rint高表明需用质量好的晶体重新收集数据或者表明数据处理有问题。

当Rint高时可从如下方面考虑：
(a)吸收校正未做或不合适。

(b)由于晶体质量一般导致数据质量差
(c)晶体本身衍射能力弱，大量“不可见”衍射点被用于精修过程。

建议采用更好的晶体在低温下收集数据，如果化合物为有机物，采用Cu靶进行试验。

(d)晶系或者Laue群定错。

(e)等效点少或者冗余度低可能会导致Rint值高。

注意当_diffrn_reflns_av_sigmaI/netI值高时，数据质量可能很差。

解决方法：首先确认晶系和Laue群。

再尝试用Shel 999 0.84 切去部分高角度的点。

再尝试重新还原和校正数据。

如果都不行就只能重新挑选质量好的晶体在低温下用Cu靶收集数据了。

PLAT021 Type_4 Check Expected number ofReflections (Max = 1 Centro, 2 - non-centro)
官方解释：The expected number of reflections corresponds to that in theasymmetric unit of the Laue group. Expected ratio: less-or-equal 1 for centrosymmetric structures and less than 2 for non-centrosymmetric structures.Reasons to exceed those numbers can be:
1 -Systematic extinctions not omitted from the observed data count.
2 -Refinement with redundant (i.e. not merged/unique) data set.
3 -SHELXL HKLF 5 Refinement
警告原因：针对富余的独立衍射点的测试。

实际独立衍射点数在cif文件中_reflns_number_total项给出；期望独立衍射点数相当于Laue群中不对称单元的衍射点的个数，这个数值通过晶胞参数、空间群、theta max算出。

对于中心对称空间群，二者的比应小于等于1；对于非中心对称空间群，二者的比应小于2。

远超过上述数值会有Alert，产生的原因有：
系统消光的衍射点未被扣除。

使用未被合并的数据进行精修。

使用HKLF 5格式的数据进行精修。

解决方法：一般不会出现。

如果数据未合并需要合并数据。

PLAT022 Type_3 CheckExpected number of Reflections (completeness)
官方解释：Test for data completeness. The ratio of the reported number ofunique reflections and expected number of reflections for the resolution givenis reported. The ratio can be low due to a missing cusp of data when collected witha 2D-detector. Alternatively, the wrong asymmetric part of reciprocal space wascollected on a serial detector system.
警告原因：该项为针对缺少衍射点的测试。

当实际独立衍射点远小于期望值时，会给出Alert。

产生的原因有使用面探检测器收集数据缺失或者倒易空间收集错误。

解决方法：重新还原数据或者重新收集数据。

PLAT023 Type_3 CheckTheta-Max
官方解释：Check resolution of the data set. Alert is issued whensin(theta)/lambda < 0.6
警告原因：检查数据分辨率。

当sin(theta)/lambda < 0.6时表明数据分辨率低。

解决方法：重新还原数据或者重新收集数据。

PLAT024 Type_4 Check for required Friedel pairaveraging Z<=Si (Obsolete 1/1/2011)
官方解释：Averaging of Friedel pairs is advised when indicated by a large s.u.on the Flack parameter. Large s.u. values indicate that the anomalousscattering power is too small in combination with the data quality at hand tomerit refinement with a non-averaged data set. This will generally be the casewith MoKa data sets for structures containing atoms not heavier than Si. Thevalue of the Flack parameter will be largely meaningless anyway for large s.u.values. Use MERG 3 or MERG 4 in case of refinement with the SHELXL97 program.Non-compliance with the above for valid scientific reasons should be discussedin detail in the experimental section of the paper.
警告原因：当Flack系数的误差较大时，表明反常散射能力弱。

一般与体系中没有重原子有关。

可以将Friedel对合并进行精修。

解决方法：一般不会出现。

使用MERG 3或者MERG 4合并Friedel对精修即可。

PLAT025 Type_1 Checkfor Hmin..Lmax
官方解释：Check reported h,k,l - range with calculated range based on reportedtheta-max.
警告原因：报道的hkl范围和计算得到的hkl范围不一致。

解决方法：一般不会出现。

精修重新生成cif文件即可。

PLAT026 Type_3 Check for weak data
警告内容：026_ALERT_3_B Ratio Observed / Unique Reflections too Low
官方解释：Check whether a sufficient fraction of the unique data is indeedabove the 2 sigma level.
警告原因：独立衍射点中可见衍射点比例低。

解决方法：可以尝试用shel 999 0.84命令切去一部分高角度点，如果不行就只能重新收数据了。

PLAT027 Type_3Check _diffrn_reflns_theta_full
官方解释：Ideally (and a requirement for publication in ActaCrystallographica), the dataset should be essentially complete, as defined by-diffrn-measured-fraction-theta-full (close to 1.0), up to sin(theta)/lambda =0.6 (i.e. 25.24 degrees MoKa).
Thethree major causes of incomplete data sets are:
1 -A missing cusp of data due to data collection by rotation around the spindleaxis only (standard on some image-plate systems). Cure: collect an additionaldata set after remounting the crystal.
2 -The DENZO image processing package has problems with certain strongreflections. They are often excluded from the data set. Cure: Add an additionalscan at lower power setting in order to include strong low orderreflections.
3 -Incomplete scans.
警告原因：当数据完整度接近1，theta角应满足sin(theta)/lambda大于等于0.6时，小于0.6时会给出Alert。

数据完整度低的原因主要有：
数据收集策略时探测器只围绕主轴线转动，可以重新把晶体放置在载晶台上补充数据。

数据处理时强点由于无法处理被排除，可以减少曝光时间减弱衍射强度。

扫描不完整。

解决方法：可以尝试用shel 999 0.84切去一部分高角度点，如果不行需调整曝光时间重新收集数据。

PLAT028 Type_3 Check the reported_diffrn_measured_fraction_theta_max
官方解释：Ideally, the reported '_diffrn_measured_fraction_theta_max' value,corresponding to theta-max, should be close to 1.0.
警告原因：theta-max角度下数据点部分缺失。

解决方法：使用shel命令适当截去少量高角度点即可。

PLAT029 Type_3 Check the reported_diffrn_measured_fraction_theta_full
警告内容：029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .
官方解释：Ideally (and a requirement for publication in ActaCrystallographica), this fraction should be close to 1.0 for theta-full greateror equal to sin(theta/lambda) = 0.6 (i.e. 25.24 degrees for MoKa and 67.7 degreesfor CuKa radiation).
Thethree major causes of incomplete data sets are:
1 -A missing cusp of data due to data collection by rotation around the spindleaxis only (standard on some image-plate systems). Cure: collect an additionaldata set after remounting the crystal.
2 -The DENZO imageprocessing package has problems with certain strong reflections.They are often excluded from the data set. Cure: Add an additional scan atlower power setting in order to include strong low order reflections.
3 -Incomplete scans, possibly based on erroneously assumed higher than actualsymmetry.
Note: The default value of_diffrn_measured_fraction_theta_full that is automatically calculated andinserted in the CIF by SHELXL-97 might generate A-level ALERTS when significantnumbers of reflections are missing at higher theta values. In order to avoidsuch an ALERT, substitute the values calculated with the SHELXL instruction'ACTA 50' for _diffrn_reflns_theta_full and _diffrn_measured_fraction_theta_fullrespectively. For Mo-radiation, corresponding values of 25 degees (or higher)and 0.99 (or higher) are expected. (See SHELXL manual). PLATON may be used toanalyse the case at hand (by invoking either the 'FCF-V ALIDATION' mode or the'ASYM-VIEW' mode).
警告原因：当theta-full满足sin(theta/lambda)大于等于0.6时，数据完整度低。

原因同PLAT027相同。

解决方法：可以尝试用shel 999 0.84切去一部分高角度点，如果不行需调整曝光时间重新收集数据。

PLAT030 Type_1 Check _diffrn_reflns_number>= reflns_number_total
官方解释：The number of measured reflections should be equal or greater than thenumber of unique reflections.
警告原因：收集衍射点数应大于等于独立衍射点数。

解决方法：一般不会出现，重新精修生成cif文件即可。

PLAT031 Type_4 Check need for ExtinctionCorrection Parameter
警告内容：031_ALERT_4_A Refined Extinction Parameter within Range
官方解释：This test checks whether a refined extinction parameter ismeaningful i.e. whether its value is significantly larger than itscorresponding s.u. If not, this parameter should be removed from the model andthe structure refined without this meaningless additional parameter. Thecurrent default gives a warning when its value is within 3.33 s.u. SHELXL97-2will not allow negative values leading to ill-convergence and non-zero maximumshift/error values: remove extinction parameter from the refinement.
警告原因：消光系数误差较大，系数值小于3.33倍的误差，消光系数无意义
解决方法：删除EXTI命令再精修即可。

PLAT032 Type_4 Check su Flack Parameter
警告内容：PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High.
官方解释：Check the validity of the absolute structure determination. A highsu indicates that the experimental data do not support the determination of theabsolute structure. This will generally be the case with light atom MoKa datawhere f" is nearly zero. Note: Use the TWIN & BASF 0.0 instructions inSHELXL97. The default FLACK parameter is not always reliable, in particularwhen strongly correlated with the position of the origin (e.g. along y inspace-group P21). Please refer to Flack,H.D. & Bernardinelli, G. (1999)Acta Cryst. A55, 908-915 and (2000) J. Appl. Cryst., 33, 1143-1148.
警告原因：检查绝对构型的确定结果的正确性。

当Flack系数的误差值高时表明试验数据无法支持绝对构型的确定结果。

一般来说都是由于使用了Mo靶进行衍射试验且分子中没有重原子，导致误差值过大。

解决方法：将_chemical_absolute_configuration项后面的值改成句点（.）。

PLAT033 Type_4 Check Flack Parameter value
警告内容：PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero.
官方解释：Check the relevance/validity of the absolute structuredetermination. Please refer to Flack,H.D. & Bernardinelli, G. (1999) ActaCryst. A55, 908-915 and (2000) J. Appl. Cryst., 33, 1143-1148. A value of theFlack parameter that deviates significantly from zero (taking into account theassociated s.u.) might indicate that the absolute structure should be invertedin case of a value closer to 1.0 than to zero. A value close to 0.5 may beindicative of an inversion twin or a missed centre of inversion. For validabsolute structure assignments, abs(x) should be less than 2 * s.u., with su< 0.04. For enantiopure compounds, s.u. should be less than 0.1.
警告原因：检查Flack系数值的正确性，当Flack系数值远不为0时可能表明需要将绝对构型翻转从而使Flack由1改变为接近于0。

当Flack系数值接近0.5时表明该晶体可能为倒反孪晶或者该模型缺失对称中心。

当Flack系数值小于2倍的误差值，且误差值小于0.04时，可以确定绝对构型。

当为光学纯化合物时，误差值应小于0.1.
解决方法：当Flack系数值约为1时，可以使用inv -f（Olex2中）命令翻转构型。

当Flack系数约为0.5时，可以采用Platon升高空间群或者TWIN指令进行孪晶精修。

PLAT034 Type_1 Check for Flack parameter valuespecified Z>Si, non-centro
官方解释：No Flack parameter value given for non-centrosymmetric structurewith heaviest atom Z > Si. This might be intentional.
警告原因：非中心对称结构中存在重原子，却未给出Flack系数值。

解决方法：一般不会出现，重新精修生成cif文件即可。

PLAT 035_ALERT_1_B No _chemical_absolute_configurationinfo given
警告内容：PLAT035_ALERT_1_B _chemical_absolute_configuration info Not given.
官方解释：Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
rm: absolute configuration established bythe structure determination of a compound containing a chiral referencemolecule of known absolute configuration.
ad: absolute configuration established byanomalous dispersion effects in diffraction measurements on the crystal.
rmad: absolute configuration established bythe structure determination of a compound containing a chiral
reference moleculeof known absolute configuration and confirmed by anomalous dispersion effectsin diffraction measurements on the crystal.
syn: absolute configuration has not beenestablished by anomalous dispersion effects in diffraction measurements on thecrystal. The enantiomer has been assigned by reference to an unchanging chiralcentre in the synthetic procedure.
unk: absolute configuration is unknown,there being no firm chemical evidence for its assignment to hand and it havingnot been established by anomalous dispersion effects in diffractionmeasurements on the crystal. An arbitrary choice of enantiomer has been made.
.: inapplicable.
警告原因：空间群为非对称中心空间群，未给出绝对构型确定的方法。

确定绝对构型的常见方法有如下方式。

rm：绝对构型由带有手性中心的参考分子给出。

ad：绝对构型由反常散射效应确定。

rmad：绝对构型由参考分子和反常散射共同确定。

syn：未通过反常散射确定，手性中心在合成过程中未发生改变。

unk：绝对构型未知，现有试验结果下无法确定绝对构型。

Cif中构型选择是任意的。

.：不可用。

解决方法：根据需要选择绝对构型的确定方式，非手性空间群改成句点。

手性空间此项后改成ad，非手性空间群改成na。

PLAT036 Type_1 Check for missing FlackParameter su
警告内容：PLAT036_ALERT_1_C No s.u. Given for Flack Parameter .
官方解释：No standard uncertainty found for the Flack parameter. When thestructure refinement was done with SHELXL97-2, the likely reason for this is amissing BASF instruction. This applies in particular when the associated Flackparameter has the value 0.000. No valid conclusions on the absolute structurecan be drawn in that case.
警告原因：Flack值未给出误差，此种情况下绝对构型结果不可信。

当采用ShelXL97精修时，可能是缺少了BASF命令，尤其是Flack值为0.000时。

解决方法：一般不会出现，重新精修生成cif文件即可。

当使用TWIN指令进行精修时，需要加上BASF 指令。

PLAT037 Type_1 Check _diffrn_reflns_theta_full
警告内容：037_ALERT_1_A _diffrn_reflns_theta_full ............ Not Given
官方解释：No information is given about the theta value for which the datasetis complete, subject to the percentage given with the dataname_diffrn_measured_fraction_theta_full.
警告原因：cif中缺少_diffrn_reflns_theta_full项，该项受_diffrn_measured_fraction_theta_full约束。

解决方法：一般不会出现，重新精修生成cif文件即可。

PLAT038 Type_1 Check_diffrn_measured_fraction_theta_max
警告内容：038_ALERT_1_A _diffrn_measured_fraction_theta_max Not Given
官方解释：This fraction should be specified in combination with the thetavalue given with the dataname _diffrn_reflns_theta_full.
警告原因：cif中缺少_diffrn_measured_fraction_theta_max值。

解决方法：一般不会出现，重新精修生成cif文件即可。

PLAT039 Type_1 Check_diffrn_measured_fraction_theta_full
警告内容：039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given
官方解释：This fraction should be specified in combination with the value for_diffrn_reflns_theta_max.
警告原因：cif中缺少_diffrn_measured_fraction_theta_full项。

解决方法：一般不会出现，重新精修生成cif文件即可。

PLAT040 Type_1 Testfor H-atoms [0,1]
警告内容：PLAT040_ALERT_1_G No H-atoms in this Carbon Containing Compound
官方解释：Alert for 'no H-atoms' in CIF. This is unusual for carbon containingcompounds, but may be correct. 警告原因：cif文件中未找到氢原子。

解决方法：将模型加氢并精修即可。

如果结构本身不含氢原子，解释即可。

PLAT041 Type_1Test SumFormula
警告内容：041_ALERT_1_C Calc. and Reported SumFormula Strings Differ
官方解释：In the ideal case, both SumFormula strings (reported and calculated)should be identical. If not, the reason for the difference should be clear.Examples are cases where populations do not add up to integer numbers, or whensolvent molecules have been SQUEEZED. Note: SHELXL97 reports populationparameters in the CIF with two decimals only. This may lead to non-integer atomcounts in cases of disorder due to rounding. Note: Alerts _041, _042 & _045can probably be ignored when the relevant values differ by the same factor.
警告原因：理想情况下，报道的和计算得到的总化学式（SumFormula）应一致。

如果不一致需要给出合理解释。

常见的例子有原子数相加不为整数或者使用了SQUEEZE。

注意：SHELXL97可能由于小数位数取证的问题导致数值不等。

解决方法：修改_chemical_formula_sum同报告值相同，给出正确Z值并精修结构重新生成Cif文件。

若使用SQUEEZE，须给出说明。

PLAT042 Type_1Test MoietyFormula
警告内容：042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ
官方解释：In the ideal case, the MoietyFormula string as reported should beidentical to the MoietyFormula string calculated from the data in the CIF. Ifnot, the reason should be clear. Examples are cases where there is noseparating space between two element names or cases where populations do notadd up to integer numbers or when moieties are separated by '.' instead of ','.Example: NO3 should be given as N O3 Note: Alerts _041, _042 & _045 canprobably be ignored when the relevant values differ by the same factor.
警告原因：通过cif中计算得出的残基分子式和报道的不符。

如果不一致需要给出合理解释。

常见的例子有两种元素之间未用空格隔开，残基之间未用逗号隔开等等。

解决方法：修改_chemical_formula_moiety同报告值相同，给出正确Z值并精修结构重新生成Cif文件。

若使用SQUEEZE，须给出说明。

PLAT043 Type_1Test for MolWeight
警告内容：043_ALERT_1_B Calculated and Reported Mol. Weight Differ by
官方解释：Note: atomic weights used in the calculation of the molecular weightare taken from Inorg. Chim. Acta 217 (1994) 217-218 which deviate in a fewcases slightly from the older values used in SHELXL97-2. Note: The tabulatedatomic weights that are used may deviate from the actual value in case of special isotopes of e.g. Uranium or Plutonium.
警告原因：根据cif计算得到分子量和报道值不同。

解决方法：修改_chemical_formula_weight同报告值相同，给出正确Z值并精修结构重新生成Cif文件。

若使用SQUEEZE，须给出说明。

PLAT044 Type_1 Check Reported with calculateddensity
官方解释：In the ideal case, both data items should be the same within a smalltolerance. If not, the reason should be clear.
警告原因：理想状况下，报道密度和理论计算密度在一定误差范围内应一致，如果不一致需要有合理解释。

解决方法：一般不会出现，重新精修生成CIF文件即可。

若使用SQUEEZE，须给出说明。

PLAT045 Type_1Check Reported and Calculated Z
警告内容：045_ALERT_1_G Calculated and Reported Z Differ by
官方解释：In the ideal case, both data items (Z(calc) & Z(reported))should be the same. If not, the reason for the difference should be clear. Anexample is the situation where PLATON gives Z = 1 when the program cannot workout a proper Z. Note: Alerts _041, _042 & _045 can probably be ignored whenthe relevant values differ by the same factor.
警告原因：根据cif计算得到Z值和报道值不同。

解决方法：修改_cell_formula_units_Z值同计算值相同。

否则需给出合理解释。

PLAT046 Type_1Check Reported Density with calculated density from Z*MW
官方解释：D(calc) as calculated from the reported Z and MW is compared forconsistency with the reported d(calc).
警告原因：报道的计算密度和根据cif算出的计算密度不一致。

解决方法：一般不会出现，重新精修生成CIF文件即可。

若使用SQUEEZE，须给出说明。

PLAT047 Type_1 Test SumFormula Given
官方解释：The Sumformula, corresponding with the Moietyformula, should begiven.
警告原因：未在_chemical_formula_sum项中给出总分子式。

解决方法：在_chemical_formula_sum项中给出正确总分子式。

PLAT048 Type_1Test MoietyFormula Given
警告内容：048_ALERT_1_C Moiety Formula Not Given
官方解释：The Moiety formula (i.e. the specification of the various species inthe structure) should be given in the CIF. Example: '(Cd 2+)3, (C6 N6Cr 3-)2,2(H2 O)'
警告原因：残基分子式没有给出。

解决方法：_chemical_formula_moiety项给出残基分子式即可。

PLAT049 Type_1 Check Calculated Density .GT.1.0
警告内容：049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.9040
官方解释：The calculated density will with a few exceptions be larger than1.0. A smaller value may indicate either an incomplete model or incorrectsymmetry. (e.g. a missing 'bar' in P-1 etc.)
警告原因：晶体理论计算密度小于1。

解决方法：检查结构模型是否不完整、对称性错误、占有率给错、晶体中是否有孔洞等，否则需给出合理解释。

PLAT050 Type_1 Test for mu given [0,1]
官方解释：The linear absorption coefficient corresponding to the Sumformulashould be given.
警告原因：线性吸收系数未给出。

解决方法：给出正确分子式和Z值后，重新精修，程序会在_exptl_absorpt_coefficient_mu项中给出线性吸收系数。

PLAT051 Type_1 Test for difference mu(cif) withmu(calc) [%]
警告内容：051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by
官方解释：In the ideal case, both data items should be the same within a smalltolerance. If not, the reason should be clear.
警告原因：通过cif计算得到的吸收系数和cif中给出的不同。

解决方法：在ins文件中，将Z值和分子式正确给出，再精修生cif文件即可。

PLAT052 Type_1 Test for specification absorption correction method [0,1]
警告内容：052_ALERT_1_C Info on Absorption Correction Method Not Given
官方解释：The treatment/method of absorption(correction) should be givenexplicitly. Set _exptl_absorpt_correction_type to 'none' when no correction isdone. Other recognized values are 'psi-scan', 'empirical', 'multi-scan','refdelf', 'analytical', 'numerical', 'gaussian'.
警告原因：吸收校正方法未给出。

解决方法：在cif文件中_exptl_absorpt_correction_type项下给出吸收校正方法即可。

如果未做，此项为none。

PLAT053 Type_1 Test for specification xtal_dimension_min [0,1]
警告内容：053_ALERT_1_C Minimum Crystal Dimension Missing (or Error)
官方解释：The smallest crystal dimension should be supplied in the CIF. Theexpected value should be a real number (i.e. not 0.35mm)
警告原因：未在cif中给出晶体最小尺寸。

解决方法：在_exptl_crystal_size_min项中给出晶体最小尺寸，单位为毫米。