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wy_why007

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虫号: 298493
注册: 2006-11-19
性别: GG
专业: 药物化学

[交流] 关于Friedel问题

编辑提出的问题：
Your compound contains a heavy atom (Chlorine). Friedel pairs should not be merged in this case. Remove the MERG card from the INS file and refine your structure again.Make sure that there are sufficient number of Fridel pairs to calculate the Flack parameter.

我通过检查cif，在G类错误里有这样描述：

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
         correct. If it is not, please give the correct count in the
         _publ_section_exptl_refinement section of the submitted CIF.
         From the CIF: _diffrn_reflns_theta_max          25.28
         From the CIF: _reflns_number_total             1828
         Count of symmetry unique reflns       930
         Completeness (_total/calc)          196.56%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured    898
         Fraction of Friedel pairs measured    0.966
         Are heavy atom types Z>Si present       yes

这G类错误是否与编辑提的问题有关？请各位高手给于我帮助！

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