CheckCIF-PLAT980-989

PLAT980 Type_1 Test for non-zero number of anomalous scattering factors

Check for missing anomalous scattering factors.

(http://journals.iucr.org/services/cif/checking/PLAT980.html)

警告原因：缺少反常散射因子。

解决策略：一般无需解决，有合理解释即可。

PLAT981 Type_1 Test for non-zero f" anomalous scattering factor values

Check for non-zero f" anomalous scattering factor values in the CIF.

Note: Zero values are correct for SHELXL MERG 4 refinements.

(http://journals.iucr.org/services/cif/checking/PLAT981.html)

例：PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found   Please Check

警告原因：CIF中存在非零f"反常散射因子。

解决策略：一般无需解决，有合理解释即可。

PLAT982 Type_1 Test the anomalous scattering factor f' values against IT

Check the supplied anomalous scattering factor f' value against those in the International Tables.

(http://journals.iucr.org/services/cif/checking/PLAT982.html)

例：PLAT982_ALERT_1_G The Ni-f'= -2.956 Deviates from the IT-value -3.003 Check

警告原因：报道的反常散射因子f'与国际晶体学表中的有差异。

解决策略：一般无需解决，有合理解释即可。

PLAT983 Type_1 Test the anomalous scattering factor f" values against IT

Check the supplied anomalous scattering factor f'' value against those in the International Tables.

(http://journals.iucr.org/services/cif/checking/PLAT983.html)

例：PLAT983_ALERT_1_G The Reported f" Value Deviates from the IT-value Ca

警告原因：报道的反常散射因子f''与国际晶体学表中的有差异。

解决策略：一般无需解决，有合理解释即可。

PLAT984 Type_1 Test the anomalous scattering factor f' values against B&C

Check the supplied anomalous scattering factor f' value for the non Cu, Mo, or Ag wavelength against those of Brennan & Cowan.

(http://journals.iucr.org/services/cif/checking/PLAT984.html)

例1：PLAT984_ALERT_1_G The N-f'= 0.004 Deviates from the B&C-Value 0.006 Check

例2：PLAT984_ALERT_1_G The O-f'= 0.007 Deviates from the B&C-Value 0.010 Check

例3：PLAT984_ALERT_1_G The S-f'= 0.105 Deviates from the B&C-Value 0.119 Check

警告原因：报道的反常散射因子f'与Brennan & Cowan相应的有差异。

解决策略：一般无需解决，有合理解释即可。

PLAT985 Type_1 Test the anomalous scattering factor f" values against B&C

Check the supplied anomalous scattering factor f'' value for the non Cu, Mo, Ag wavelength against those of Brennan & Cowan.

(http://journals.iucr.org/services/cif/checking/PLAT985.html)

警告原因：报道的反常散射因子f''与Brennan & Cowan相应的有差异。

解决策略：一般无需解决，有合理解释即可。

PLAT986 Type_1 Test for non-zero f' anomalous scattering factor values

Check for non-zero f' anomalous scattering factor values in the CIF.

(http://journals.iucr.org/services/cif/checking/PLAT986.html)

例：PLAT986_ALERT_1_G No non-zero f' Anomalous Scattering Values Found   Please Check

警告原因：CIF中没有非零f'反常散射因子。

解决策略：一般无需解决，有合理解释即可。

PLAT987 Type_1 Test for the need of a TWIN/BASF refinement

A BASF/TWIN refinement of the Flack x parameter is indicated when its value deviates significantly from zero as measured against its associated s.u. value. This applies in particular for structures containing significant anomalous scatterers. With a default SHELXL refinement, the Flack x parameter value is not taken into account in the refinement model as part of the calculation of F(calc) and the creation of the FCF file. Inclusion of a Flack x in the refinement model that deviates significantly from zero will lead to lower R-values and a better model.

(http://journals.iucr.org/services/cif/checking/PLAT987.html)

例：PLAT987_ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement   Please Check

警告原因：Flack系数较大，检查下是否有心群定成了无心群。

解决策略：如果是未定错，可能是孪晶，要加上basf命令精修。

PLAT988 Type_1 Report the use of supplied f' for missing internaly calculated value

Check the supplied anomalous scattering factor f' value for the reported wavelength. (No internally calculated value available).

(http://journals.iucr.org/services/cif/checking/PLAT988.html)

解决策略：一般无需处理，有合理解释即可。

PLAT989 Type_1 Report the use of supplied f'' for missing internaly calculated value

Check the supplied anomalous scattering factor f'' value for the reported wavelength. (No internally calculated value available).

(http://journals.iucr.org/services/cif/checking/PLAT989.html)

解决策略：一般无需处理，有合理解释即可。