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coco207

铜虫 (小有名气)

应助: 1 (幼儿园)
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虫号: 480464
注册: 2007-12-16
性别: MM
专业: 高分子合成化学

[交流] 【求助】晶体学报编辑提出的问题，该如何解决

1.  As you can see from checkCIF your refinement has not properly converged:

SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
         Absolute value of the parameter shift to su ratio given 0.095
         Additional refinement cycles may be required.

Please carry out further refinement cycles.

2.  Your refinement section MUST contain details of how ALL hydrogen atoms were refined.  This includes a discussion of any bond distance restraints used.

3.  The refinement section must also contain a discussion of the large residual peak.  It must be discussed, e.g. stating its size and location of nearest non-H atom.  It is probably not solvent!  If it was, why didn't you include an extra water molecule in your model?

4.  Your revised manuscript does not have a related literature section, it must do so.

5.  The resolution of the new Figures which you sent to me seems quite poor.  You can submit the PostScript output from XP without needing to convert to a TIF file.  Actually, I think PostScript files are preferred.

6.  The Abstract should also contain details of the hydrogen bonding.

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