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[求助]
急！审稿人关于晶体解析的提问 已有1人参与
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“- First of all, extracting the RES and HKL from the CIF with ShredCIF gives a checksum error, which is also detected by checkCIF (resulting in the level G alert N.O.K. _shelx_res_checksum found in CIF). This means that the data in the CIF have been accidentally or deliberately manipulated after the final refinement. - Moreover, the weighting scheme used (WGHT 0.000000 20.000000) does not make a lot of sense to me and omitting a long list of reflections - obviously in hunt for a lower R factor - is by no means justified here. This is actually data manipulation. - Refinement as inversion twin using TWIN and BASF parameters is not recommended in the absence of significant anomalous scattering. The Flack x parameter of 0.23(15) you report is not reliable and unrealistic for purchased enantiopure material. After a re-refinement against all data using the suggested weighting scheme results in R1 = 0.1053 and Flack 0.08(6).” 文章里有个晶体，本来测出来R值在0.09，我们觉得有点高，对数据进行了再次优化。这是审稿人提的问题。 然后审稿人认为我们处理有问题，数据可疑，测单晶的老师说，他觉对数据的优化没问题，是可以的，我不是专业的，不是很懂，这个审稿人提的问题合理吗？优化数据有问题吗？ |
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