CheckCIF-PLAT880-899

PLAT880 Type_1 Report missing datum for _diffrn_reflns_number

The total number of measured reflections is not reported.

(http://journals.iucr.org/services/cif/checking/PLAT880.html)

例：PLAT880_ALERT_1_A No datum for _diffrn_reflns_number ............. Please Do !

警告原因：_diffrn_reflns_number信息缺失。

解决策略：有则补上，无则给出合理解释。

PLAT881 Type_1 Report missing datum for _diffrn_reflns_av_R_equivalents

The merging R-factor for equivalent reflections is missing in the CIF. A value of 0.0 usually indicates that merging has been done outside the program that created the CIF. A proper value should be included as reported by the external merging program. Note: modern hardware will generally produce redundant reflection data.

(http://journals.iucr.org/services/cif/checking/PLAT881.html)

例：PLAT881_ALERT_1_A No Datum for _diffrn_reflns_av_R_equivalents ... Please Do !

警告原因：Rint(_diffrn_reflns_av_R_equivalents)值缺失。

解决策略：有则补上，无则给出合理解释。

PLAT882 Type_1 Report missing datum for __diffrn_reflns_av_unetI/netI

No value reported for either _diffrn_reflns_av_unetI/netI or the older/superseded _diffrn_reflns_av_sigmaI/netI CIF item.

(http://journals.iucr.org/services/cif/checking/PLAT882.html)

警告原因：__diffrn_reflns_av_unetI/netI值缺失。

解决策略：有则补上，无则给出合理解释。

PLAT883 Type_1 Report missing datum for _atom_sites_solution_primary

Please supply the proper info for _atom_site_solution_primary.

(http://journals.iucr.org/services/cif/checking/PLAT883.html)

警告原因：_atom_sites_solution_primary值缺失。

解决策略：有则补上，无则给出合理解释。

PLAT898 Type_4 Check for duplicate H-M space group symbol

A second specification of the H-M symbol is found in the CIF. Only the first one encountered is retained.

(http://journals.iucr.org/services/cif/checking/PLAT898.html)

警告原因：H-M空间群符号重复。

解决策略：删去重复的符号即可。

PLAT899 Type_4 Report the Use of an older SHELXL version

A more recent SHELXL version is now available. Final refinement with the latest version is recommended.

(http://journals.iucr.org/services/cif/checking/PLAT899.html)

例：PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note

警告原因：该CIF文件由SHELXL97生成。

解决策略：推荐用SHELXL 2014重新精修并生成CIF文件。