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njuchemrabbit木虫 (小有名气)
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回稿意见求助
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如题，投稿至Journal of coordination chemistry，回稿意见中给出以下三个问题 The non-refined data have not been removed from tables S1 . Rather than including the refined positions of H2A and H5A and their hydrogen bonds in the discussion of the structure, the authors placed these hydrogen atoms in fixed positions eliminating the value of the interactions. The authors have provided some information regarding the use of SQUEEZE, but it is insufficient. The removal of 63 electrons from the unit cell does not make sense. Three acetonitrile molecules would be 66 electrons and an odd number of molecules does not agree with the space group unless some of the molecules removed occured in special positions. Further, there are still acetonitrile molecules in the structure. Does this mean that there were more than two acetonitrile molecules per formula unit present? 求助高手予以解决，谢谢！ 晶体数据及表格可以邮箱联系，多谢 |
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njuchemrabbit
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2楼2016-06-24 10:38:29
njuchemrabbit
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3楼2016-06-24 10:40:34
njuchemrabbit
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第二个问题：Rather than including the refined positions of H2A and H5A and their hydrogen bonds in the discussion of the structure, the authors placed these hydrogen atoms in fixed positions eliminating the value of the interactions. 难道所有的氢都要傅里叶给出，再固定？ 理论加氢讨论氢键就没有意义了？要怎么改，急！ 以前投稿从来没有遇到类似问题，这次的文章就纠结在这里了  |
4楼2016-06-24 10:42:41
njuchemrabbit
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The authors have provided some information regarding the use of SQUEEZE, but it is insufficient. The removal of 63 electrons from the unit cell does not make sense. Three acetonitrile molecules would be 66 electrons and an odd number of molecules does not agree with the space group unless some of the molecules removed occured in special positions. Further, there are still acetonitrile molecules in the structure. Does this mean that there were more than two acetonitrile molecules per formula unit present? 这第三个问题，意思说还有乙腈分子，可是怎么加？加几个，简直一头雾水啊，求高手指点一二  |
5楼2016-06-24 10:44:45