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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 » 晶体结构解析的审稿意见回复
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水木清清

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关于晶体结构解析的审稿意见，需要怎么样回答才好？没有投稿经验望大家多多指点！

[Cu(L)(DMF)砠H~2~O]~n~ (1)  
--------------------------
1.1  Routine geometry checks show that the coordinates presented in the CIF do not form fully connected ligand sets.  Thus O1 must be moved so that it is directly bonded to C7 and O3 must be moved so that it is directly bonded to C8.  The refinement should then be redone, the CIF remade and the text refreshed.

1.2  We should be explicitly told in the descriptive text that the asymmetric unit has two half L ligands,  each with the central N-H moiety on a twofold axis,

1.3  We are told in the text that SQUEEZE was used to remove the contributions of disordered solvent; the authors have included the CIF format output from PLATON (generated as platon.sqf) at the end of the CIF.  The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF.   This should now be done with appropriate explanations in the  _platon_squeeze_details section of the CIF.   

1.4  In the CIF the O5 atom is wrongly flagged as "riding".  Corrections are needed.

1.5  We see from the CIF that 30 Uiso/Uij restrained atom sites, 9 distance or angle restraints and 259 least-squares restraints were used in the refinement. We should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text  - exactly what these restraints were and why they were necessary.   [An easy way to show what restraints were employed (but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF.]

[Cu~2~(L)~2~(H~2~O)~2~xH~2~O]~n~ (2)
------------------------------------
2.1  We should be told in the descriptive text about the crystallographically-imposed twofold symmetry in this structure.

2.2  As with compound 1, we are told in the text that SQUEEZE was used to remove the contributions of disordered solvent; the authors have included the CIF format output from PLATON (generated as platon.sqf) at the end of the CIF.  The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF.   This should now be done with appropriate explanations in the  _platon_squeeze_details section of the CIF.   



[Cu(L)(H~2~O)H~2~O]~n~ (3)
--------------------------
3.1  Routine geometry checks show that the coordinates presented in the CIF do not form fully connected ligand sets.  Thus C14-O4 must be moved so that C14 is directly bonded to C11, and O1 must be moved so that it is directly bonded to repositioned C14.  The refinement should then be redone, the CIF remade and the text refreshed.

3.2  We see from the CIF that 21 Uiso/Uij restrained atom sites, 4 distance or angle restraints and 162 least-squares restraints were used in the refinement.  We should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text  - exactly what these restraints were and why they were necessary.  [An easy way to show what restraints were employed (but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF.]



Text
----
T1.  In the descriptive text, it would be more informative if all dimensions were reported with their correct s.u. values.
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1楼 2012-08-13 09:32:19
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xi2004

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小木虫: 金币+0.5, 给个红包，谢谢回帖
linhua0402313: 金币+1, 感谢老师回帖参与交流，辛苦了 2012-08-13 11:07:05
不是怎样回答，而是审稿人已经非常详细地教你怎么修改了。
你要按照他的意见一一修改。

如果结构不是你自己解的，则应找原来帮你解的人做修改。
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xi2004-emuch@163.com
2楼2012-08-13 09:59:54
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水木清清

木虫 (著名写手)
引用回帖:
2楼: Originally posted by xi2004 at 2012-08-13 09:59:54
不是怎样回答，而是审稿人已经非常详细地教你怎么修改了。
你要按照他的意见一一修改。

如果结构不是你自己解的，则应找原来帮你解的人做修改。

谢谢！
其他的问题还好处理一些，下面这个要怎么回答呢？需要自己计算formula weight, density, F(000), etc " 吗~~~~~

“The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF.   This should now be done with appropriate explanations in the  _platon_squeeze_details section of the CIF.   "
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3楼2012-08-14 12:05:45
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xi2004

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小木虫: 金币+0.5, 给个红包，谢谢回帖
引用回帖:
3楼: Originally posted by 水木清清 at 2012-08-14 12:05:45
谢谢！
其他的问题还好处理一些，下面这个要怎么回答呢？需要自己计算formula weight, density, F(000), etc " 吗~~~~~

“The contribution of any disordered solvent removed by the SQUEEZE process  ...

当然。
根据suqeeze的结果，结合元素分析等其他表征，确定正确的单胞内各种原子的个数，填到.ins的unit一行，重新精修，得到新的cif,填写好。
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xi2004-emuch@163.com
4楼2012-08-14 13:23:25
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