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CIF审稿意见求助?
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投了一篇SCI文章,其中 关于CIF部分有如下审稿意见: In particular, the Friedel pairs should be merged and the refinement repeated thereafter. The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement? Probably also the necessity for restraints orininates from the disorder? Please explain. 这什么意思啊?问题大么?怎么改啊?谢谢. |
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xi2004
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关于 The short H-H contacts are probably due to some sort of tert-butyl disorder which unfortuantely has not been sddressed in the Exp.Part. Is it reasonable to include such hydrogen with split occupancies in the refinement?Probably also the necessity for restraints orininates from the disorder? Please explain. 你这个C(CH3)3 无序得相当厉害, 无序的部分可能没有必要再加氢了. 另外, 无序啊, restraints等等在CIF里要文字说明一下. 晕啊. 是不是该杂志有专门的查结晶学的审稿人啊. 太内行了点啊. 碰到无序,总是头疼.  |
8楼2008-09-21 00:14:31
xi2004
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2楼2008-09-20 17:37:50
xi2004
至尊木虫 (职业作家)
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3楼2008-09-20 17:38:08
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麻烦问下, PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.75 Ratio --------------------------------------------------------------------------------Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12_a .. 10.61 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C13_a .. 10.62 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C12 -- C11_a .. 10.59 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C13 -- C11_a .. 10.62 su PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! 这些都什么错误啊? |
4楼2008-09-20 18:48:54