CheckCIF-PLAT990-999

PlaT990 Type_1 Report Deprecated .res file based SQUEEZE job

SQUEEZE jobs should as of the availability of SHELXL20xy be based on the use of a CIF+FCF created in a SHELXL20xy refinement. See A. L. Spek (2015) Acta Cryst. C71, 9-18.

(http://journals.iucr.org/services/cif/checking/PlaT990.html)

例：PlaT990_ALERT_1_B Deprecated RES file style based SQUEEZE job .... ! Note

警告原因：应用Platon中的SQUEEZE子程序去除溶剂贡献后，未将相关信息写入CIF文件中。

解决策略：应用Platon中的SQUEEZE子程序去除溶剂分子(客体分子)衍射贡献后，用新产生的文件精修即可。或者应用新产生的name.hkl及name.fab文件，在原本的name.ins文件中加入abin指令，精修即可。加入abin指令精修，程序会读取name.fab文件并写入相应的squeeze信息到CIF中，无需手动将squeeze信息写入CIF中。

PlaT991 Type_5 Report on generated hkl data

Warning that the reflection data are not experimental.

(http://journals.iucr.org/services/cif/checking/PlaT991.html)

解决策略：一般无需处理，有合理解释即可。

PlaT992 Type_5 Report difference between reported and actual _reflns_number_gt values

CIF Reported and actual (in FCF) '_reflns_number_gt' values are found to differ.

(http://journals.iucr.org/services/cif/checking/PlaT992.html)

警告原因：_reflns_number_gt的报道值(CIF中)与实际值(FCF中)有差异。

解决策略：一般无需处理，有合理解释即可。

PlaT993 Type_1 Report Missing .bodd Include File

The CIF-embedded .res file includes a call for a .bodd include file. Such a file is not found externally or CIF-embedded. Without this file, the detail on the refinement are not complete and no .fcf can be created.

(http://journals.iucr.org/services/cif/checking/PlaT993.html)

警告原因：bodd文件缺失。

解决策略：一般不会出现，重新精修生成CIF文件。

PlaT994 Type_1 Report Missing SHELXL/MERG instruction

A SHELXL job generally includes a MERG instruction. If not, the refinement and LIST 4 FCF will include redundant reflections (i.e. refinement on more than the unique set of reflections.)

(http://journals.iucr.org/services/cif/checking/PlaT994.html)

警告原因：缺少MERG命令。

解决策略：填上MERG命令后重新精修生成CIF文件。

PlaT996 Type_1 Test validity of SHELXL Style LIST 4 Fo/Fc FCF File

A SHELXL LIST 4 Style FCF File should comply with the SHELXL Format. This implies that an FCF should include only a unique set of reflections. For non-centrosymmetric structures, Friedel pairs should be included.

(http://journals.iucr.org/services/cif/checking/PlaT996.html)

警告原因：LIST命令后的数字不是4。

解决策略：将LIST后的数字改为4后重新精修生成CIF文件。

PlaT997 Type_1 Test for Acceptable CIF/FCF file Combination for SHELXL

The CIF file reports refinement with SHELXL whereas the supplied reflection file is not of the SHELXL LIST 4 or LIST 8 type. Proper FCF validation is not possible with the alternative LIST options.

(http://journals.iucr.org/services/cif/checking/PlaT997.html)

例：PlaT997_ALERT_1_A Unsuitable CIF/FCF File Combination with SHELXL CIF ! Error

警告原因：LIST命令后的数字不是4或8。

解决策略：一般LIST后面的数字为4，改正后重新精修生成CIF文件。

PlaT998 Type_1 Test for LIST3

IUCr CheckCIF validation requires SHELXL/LIST 4, LIST 8 or Equivalent Fo**2,Fc**2, sigma(Fo**2) reflection files.

(http://journals.iucr.org/services/cif/checking/PlaT998.html)

警告原因：LIST后面的数字为3。

解决策略：将其改为4后重新精修生成CIF文件。

PlaT999 Type_1 Test for LIST6

IUCr CheckCIF validation requires SHELXL/LIST 4, LIST 8 or Equivalent Fo**2,Fc**2, sigma(Fo**2) reflection files.

(http://journals.iucr.org/services/cif/checking/PlaT999.html)

警告原因：LIST后面的数字为6。

解决策略：将其改为4后重新精修生成CIF文件。