CheckCIF-PLAT921-930

plaT921 Type_1 Test for R1 Consistency between CIF & FCF(Reported)

Please check whether the supplied FCF corresponds with the CIF produced in the same least squares refinement job. See at the end of Section #10 in the .ckf report file for details. The test is based on the observed and calculated F**2 in the FCF and de weight parameters taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT921.html)

警告原因：CIF和FCF中最大R1值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT922 Type_1 Test for wR2 Consistency between CIF & FCF(Reported)

Please check whether the supplied FCF corresponds with the CIF produced in the same least squares refinement job. See at the end of Section #10 in the .ckf report file for details. The test is based on the observed and calculated F**2 in the FCF and de weight parameters taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT922.html)

警告原因：CIF和FCF中最大wR2值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT923 Type_1 Test for S Consistency between CIF & FCF(Reported)

Please check whether the supplied FCF corresponds with the CIF produced in the same least squares refinement job. See at the end of Section #10 in the .ckf report file for details. The test is based on the observed and calculated F**2 in the FCF and de weight parameters taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT923.html)

例：plaT923_ALERT_1_A S values in the CIF and FCF Differ by ....... 0.05

警告原因：CIF和FCF中最大S值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT924 Type_1 Test for Consistency of the Reported & Calculated Rho(min)

Check & Explain why the Reported Rho(min) differs significantly from the value calculated on the basis of the reported structure.

Note: The Reported and Calculated values may differ slightly due to a differing peak interpolation algorithm.

(http://journals.iucr.org/services/cif/checking/plaT924.html)

例：plaT924_ALERT_1_A The Reported and Calculated Rho(min) Differ by . 6.07 eA-3

警告原因：Rho(min)的计算值与报道值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT925 Type_1 Test for Consistency of the Reported & Calculated Rho(max)

Check & Explain why the Reported Rho(max) differs significantly from the value calculated on the basis of the reported structure.

Note: The Reported and Calculated values may differ slightly due to a differing peak interpolation algorithm.

(http://journals.iucr.org/services/cif/checking/plaT925.html)

例：plaT925_ALERT_1_A The Reported and Calculated Rho(max) Differ by . 5.64 eA-3

警告原因：Rho(max)的计算值与报道值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT926 Type_1 Test for R1 Consistency between CIF & FCF(Calculated)

Please check whether the R1 value that is reported in the CIF corresponds with the R1 value calculated from the parameters supplied in the CIF. See at the end of Section #10 in the .ckf report file for details. This test is based on the observed reflection data in the FCF and reflection data that are calculated with the parameters (i.e. coordinates, displacement and weight parameters) taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT926.html)

例：plaT926_ALERT_1_A Reported and Calculated R1 * 100.0 Differ by . -10.43

警告原因：R1的计算值与报道值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT927 Type_1 Test for wR2 Consistency between CIF & FCF(Calculated)

Please check whether the wR2 value that is reported in the CIF corresponds with the wR2 value calculated from the parameters supplied in the CIF. See at the end of Section #10 in the .ckf report file for details. This test is based on the observed reflection data in the FCF and reflection data that are calculated with the parameters (i.e. coordinates, displacement and weight parameters) taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT927.html)

例：plaT927_ALERT_1_A Reported and Calculated wR2 * 100.0 Differ by . -26.55

警告原因：wR2的计算值与报道值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT928 Type_1 Test for S Consistency between CIF & FCF(Calculated)

Please check whether the S value that is reported in the CIF corresponds with the S value calculated from the parameters supplied in the CIF. See at the end of Section #10 in the .ckf report file for details. This test is based on the observed reflection data in the FCF and reflection data that are calculated with the parameters (i.e. coordinates, displacement and weight parameters) taken from the CIF.

(http://journals.iucr.org/services/cif/checking/plaT928.html)

例：plaT928_ALERT_1_B Reported and Calculated S value Differ by . -1.23

警告原因：S的计算值与报道值有差异。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT929 Type_5 Test for interpretable weight parameters for R1, wR2 & S Comparison

SHELXL weight parameters are expected to be given in the format below:

_refine_ls_weighting_details

'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'

JANA style weight is expected to be given in the format:

_refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0016I^2^)'

Do not edit this string or make it into a text block between ';'.

(http://journals.iucr.org/services/cif/checking/plaT929.html)

警告原因：缺少可解释的权重参数。

解决策略：一般不会出现，重新精修生成CIF文件。

plaT930 Type_2 Test for Missed Twinning from FCF data

Check the proposed Twin Law. The entry in () represents the proposed rotation axis in reciprocal space and the one in [] the corresponding rotation is direct space. The relevant Twin Matrix can be found in the file '.ckf'.

Note: This analysis is based on Fo/Fc differences with Fc data given in the .fcf file (i.e. Fobs, Fcalc listing). ALERT-930 is expected to generate an related ALERT-931 as well.

(http://journals.iucr.org/services/cif/checking/plaT930.html)

例：plaT930_ALERT_2_B Check Twin Law ( 0 1 -1)[ 0 5 -2] Estimated BASF 0.17

警告原因：可能有孪晶存在。

解决策略：加入孪晶法则按孪晶精修，如果不行需重新还原数据并拆分。

孪晶，用platon找到twin law，然后加入res中精修。

如果不能解决，

1，当platon分析twin law时，生成hklf 5格式的衍射数据，然后把res里hklf 4改成hklf 5，用新生成的hklf 5格式的衍射文件修。

2，重新做数据还原，用相应的软件找到孪晶的两个domain，然后再积分数据，这样会得到两个hklf 4衍射文件和一个hklf 5衍射文件，先用hklf 4的确定模型，然后用hklf 5的最后精修。

若用OLEX2，则可以在“Twinning”菜单栏(下图所示)中使用“Search for Twin Laws”按钮来寻找孪晶法则。