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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » 求大牛帮忙处理几个晶体学问题，非常感谢
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546672286

金虫 (著名写手)

[求助] 求大牛帮忙处理几个晶体学问题，非常感谢 已有1人参与

化合物1 check cif 错误报告：
Alert level B
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C8
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C9
我的解释：The appearances of alerts are due to disorder of DMSO molecules.
审稿建议：I realise that the atoms C8 and C9 have large ADPs due to disorder, but did you investigate the possibility of modelling these atoms as split sites? Atom I7 also appear to have a somewhat elongated ADP. Is there any possibility that this atom could be modelled as disordered?
化合物2 check cif 错误报告：
Alert level B
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O1
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C3
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C4
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for O2
PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C6
我的解释： The appearances of alerts are due to disorder of DMSO molecules.
审稿建议：Did you investigate whether it might be possible to model the other atoms in the dimethylsulfoxide molecules as disordered/spilt-atom sites? It would perhaps be useful to mention in the paper that the methyl group’s disorder is by symmetry.
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1楼 2014-01-22 21:38:07
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forever1706

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【答案】应助回帖

感谢参与，应助指数 +1
上数据。审稿人的意思是让你做无序处理吧？
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3楼2014-01-23 12:27:15
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