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[求助]
晶体审稿人的意见，求高手帮忙
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Several solvent water molecules, especially O10, O11 and O12 have very large thermal ellipsoids. The authors may wish to consider a multi-site disorder model, or to make some comment on possible positional disorder of these atoms. It also seems slightly unusual that the hydrogen atom positions for these water molecules have been determined from diffraction measurements rather than calculated given the large ellipsoids of the oxygen. Further investigation of the solvent water positions may also help to address the CheckCIF concerns over large reported positive and negative residual density.It is, however, appreciated that it can be challenging to adequately model disordered solvent and the best course of action may be just to add a comment on potential disorder and relatively large residual density in this case. 看不太懂，审稿人是不是在鬼峰中找氢？是不是还要把O分成两个？ O是溶剂H2O中的啊，很难在鬼峰中找准啊？！ 求高手指点 |
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2楼2012-05-15 17:45:35