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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 » 帮忙看一下审稿意见，迷糊贴
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zhaoyxcas

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[求助] 帮忙看一下审稿意见，迷糊贴 已有2人参与

完整度0.97，0.95还低吗？
The Data/Parameter ratio for this structure is 4.86, which is below the generous RSC cut-off value of 5. 这个数据从哪里得来？
The number of restraints is reported as 647. I am very curious as to why so many are suddenly needed,这个数据从哪里来？
The number of restraints is reported as 6, 这个数据来自何处？这也太专业了！
望高人指点。
下面是审稿意见的原件。


The authors have applied squeeze to this model, which has improved the R-factors and the structure generally. The values for the density, F and mu  need to be adjusted to take account of the new chemical formula. The presence of the solvent water should really be corroborated by using another (non-crystallographic) method such as TGA or DSC.
Coverage is reported as 25.10, which satisfies the requirements, but the the completeness is reported as 0.973, which is too low.
The Data/Parameter ratio for this structure is 4.86, which is below the generous RSC cut-off value of 5.
The number of restraints is reported as 647. I am very curious as to why so many are suddenly needed, when the previously submitted structure has none, and the model itself has not changed much? I would suggest that most of these restraints are unnecessary.
Structure scw762s (CCDC 1041245): C30 H38 Cl4 Cu N6 O5
Thank you for recollecting the data for this structure.
Coverage is reported as 25.00, which satisfies the requirements, but the the completeness is reported as 0.952, which is too low. Please give a reason for this, and bear this in mind for future collections.
The number of restraints is reported as 6, but no details about these restraints were given in the _refine_special_details section of the cif file. This information can also be provided by making use of the restraint CIF dictionary items. This is not a RSC requirement, however please consider adding all information about restraints and constraints to the cif - this makes the file much more useful for future readers.
C11, C12 and C14 are probably disordered, by looking the shape of the thermal ellipsoids. Please comment if any attempt was made to model this.
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1楼 2015-06-09 18:18:15
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感谢参与，应助指数 +1
zhaoyxcas: 金币+20, ★★★★★最佳答案, 非常感谢！！ 2015-06-10 08:57:34
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2楼2015-06-09 18:43:53
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感谢参与，应助指数 +1
zhaoyxcas: 金币+20, ★★★★★最佳答案, 嗯，看来你也比较专业，确实自己欠缺太多了，还以为晶体修的可以用了呢 2015-06-10 08:57:06
说句话，不是人家专业，而是你不专业，几点意见
1.完成率都是收到0.985的，0.97和0.95确实达不到标
2.Data/Parameter 在cif里面可以自己算的，
3.限制性精修数目 restraints  在cif里面都有
4.  647个restraints确实是太多，建议你重修检查加入的命令，肯定有些是unnecessary，
5. squeeze命令用了之后确实需要其他手段比如DSC、TG或者元素分析来确定你squeeze掉的到地是什么，加进去重新算化学式
6.restraints中各个命令的使用目的，如审稿意见，需要在cif里面_refine_special_details 说明，
7.C11, C12 and C14 无序，好好处理一下
综上所述建议你找个懂得人好好处理一下，祝好运
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以大多数人的努力程度，还轮不到去拼天赋的地步
3楼2015-06-09 18:45:35
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4楼2016-08-05 09:30:59
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