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。haowang
CRYSC01_ALERT_1_C The word below has not been recognid 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 recognid 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_tting 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。
市政培训
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。背单词技巧
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575黄褐斑治疗方法
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女服务员的英文
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 s file (in ca of a SHELXL or XL refinement) inthe CIF embedded between records with micolons 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.
社交礼仪培训警告原因：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 ud in therefineme
nt (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 uful 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 ud 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 uful 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 clo 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 Rintpriorto
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 bad on
a very limited number of averaged data. Higher valuesshould be accompanied by a suitable explanation in the_publ_ction_exptl_refinement ction. 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 esntially"unobrved" reflections are being ud 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_ction_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 tho numbers can be:
1 -Systematic extinctions not omitted from the obrved data count.
2 -Refinement with redundant (i.e. not merged/unique) data t.
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 rial 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 t. 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)
jasmin
官方解释：Averaging of Friedel pairs is advid when indicated by a large 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 t. This will generally be the cawith MoKa data ts for structures containing atoms not heavier than Si. Thevalue of the Flack parameter will be largely meaningless anyway for large s.u.values. U MERG 3 or MERG 4 in ca of refinement with the SHELXL97 program.Non-compliance with the above for valid scientific reasons should be discusdin detail in the experimental ction 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 bad on reportedtheta-max.
contractor
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 Obrved / Unique Reflections too Low
官方解释：Check whether a sufficient fraction of the unique data is indeedabove the 2 sigma level.
伤感英文网名警告原因：独立衍射点中可见衍射点比例低。
