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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 【求助】晶体精修--溶剂分子有问题，麻烦高手来帮帮忙！
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basten3753

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[交流] 【求助】晶体精修--溶剂分子有问题，麻烦高手来帮帮忙！

哪位高手帮帮忙，编辑要求精修，感激不尽！下面是意见：
165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          2

The two atoms concerned are the Cl-atoms of the solvent.  You can see this in the CIF coordinates list.  The problem is that apparently you forgot an
AFIX 0 after the preceding H-atom,
so the Cl atoms are riding on C3. WIth this included, the Cl-atoms moved a lot and R dropped to 0.067, so unfortunately the structure had not converged before the mistake occurred.  So a correct refinement is required.

A structure with an R-factor > 0.070 is not really acceptable unless there are special circumstances, which must be documented.  There are no such remarks in exptl_refinement.  However, examination of an ORTEP view and the CIF U's shows that the solvent atoms have hugely elongated ellipsoids, suggesting untreated disorder.  In addition, the C-Cl distances are about 1.54, which is WAY too short, and the angle is quite large.  The disorder should be modelled by splitting the positions of the Cl and C atoms to give two reverse orientations of the solvent molecule.  Refinement of this model should give a much reduced R factor and lower residual electron density.  An extinction correction might also be required.  A test refinement like this gave R = 0.053 with residual electron density down to 0.26.  No restraints were used, but the dimensions of the solvent were much better.

哪位高手了解的能留个邮箱帮个忙，谢谢！
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