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dzychem鐵桿木蟲 (正式寫手)
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[交流]
【求助】審稿意見中碰到的flack參數(shù)相關(guān)的問題 已有5人參與
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本人有兩個晶體,解析完了以后flack參數(shù)分別是0.691(18)和0.50(2),platon檢測報告有C類提示,分別是: (1)STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.691 From the CIF: _refine_ls_abs_structure_Flack_su 0.018 (2)STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.500 From the CIF: _refine_ls_abs_structure_Flack_su 0.020 但審稿人提出了如下意見: In the Cc non-centrosymmetric space group with heavy atom like Pb, one should expect to be able to determine reliably the absolute structure, which is not the case in this manuscript. In both structures, the value of the Flack parameter is 0.69 and 0.50 respectively with a rather large su. This large su is certainly related to the merging of reflections in the 2/m point group which is incorrect. The data should have been merged in the 2 point group. In any case, the compounds are obviously twinned by inversion and this important characteristic has been completely missed by the authors. 審稿人認為su值偏大,但我覺得應該是不大啊。另外,按照 審稿人的意見,采用2 點群重新合并數(shù)據(jù)后的flack參數(shù)基本上沒有什么變化,不知道有什么問題? 謝謝指教! |
鐵桿木蟲 (正式寫手)
鐵桿木蟲 (著名寫手)

木蟲 (職業(yè)作家)

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