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myheartforever

木虫 (正式写手)

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[求助] 审稿意见回来，跪求解决晶体问题

1.Once the revised manuscript is prepared, you can upload it and submit it through your Author Center. If you have revised your cif files please ensure that these have been deposited with the Cambridge Crystallographic Data Centre (CCDC) via http://www.ccdc.cam.ac.uk/services/structure_deposit before you submit your revision.
有几个化合物已经申请了CCDC号，上面这段话意思是不是cif文件改完以后要重新在CCDC数据库里上传啊？是自己在网站上传还是写邮件啊？
2.这个期刊不是关于晶体的，是做药物的，有一个化合物数据特别不好，很多A类错误，能申请CCDC号吗？审稿人要求这个化合物的相关数据也必须写到footnote，但是数据不好的话，就不准确啊，我能直接写到footnote吗？
3.有两个晶体的溶剂无序被squeeze掉了，审稿人要求补上溶剂后的数据，如formula (M), and volume, with s.u. values等等，应为squeeze前的数据找不到了，我不知道怎样得到准确的溶剂个数。但是审稿人告诉我分别是0.78和1.8个，请问这是从哪里得来的数据啊，我要是再精修的话就是在ins文件中的原子数加上0.78*Z个溶剂分子，然后再修吗？
4.由于化合物结构的问题，在两个地方有无序，处理后，总是有两个A类错误，做单晶的老师说这个没问题，避免不了。但是审稿人说During the revision process the authors are strongly encouraged to check their revised CIFs with the freely available IUCr or PLATON check.def routines and deal with as many of the reported Alerts as possible before any resubmission。我之前已经解释过，是由于无序造成的，多次结晶没有得到更好的晶体。这次该怎么解释比较好啊？

感谢各位大侠了!

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1楼 2013-04-04 00:39:55

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myheartforever

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怎么没人啊

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3楼2013-04-04 11:56:42

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myheartforever

木虫 (正式写手)

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因为是关于药物的文章，一般只要有晶体图就行了。没有想到4个审稿人中有一个专门做晶体的，其他三个都没有意见，只有这一个审稿人专门看晶体部分，提了一大推问题，上次回答的不满意，这次又几个问题，怕再解决不好被拒掉实在可惜。谢谢大家了。下面是这个审稿人的意见，供大家参考
In this resubmission, X-ray crystallography was used in proof-of-structure mode to establish the structures of the four compounds labelled by the authors as 4, 6, 13 and 14. These are shown as ORTEP plots.

While the gross non-H connectivities may have been established there are still some problems as detailed below; these arise because the authors have not fully-addressed comments in the previous report . When these are dealt with, the crystallographic work in this submission should be acceptable but should be given a further final review.

1.In the previous report the authors were asked to provide Crystal-data footnotes for each compound to the Notes and references section of the manuscript. This has been done for compounds 4, 6 and 13, but unfortunately not for compound 14. Before any resubmission, this must be done ensuring that the data given in the manuscript agree exactly with those given in the CIF.

Chemical formula and formula weight (M), Crystal system, Unit-cell dimensions (Angstroms) and volume, with s.u. values, temperature, Space group symbol, No. of formula units in unit cell (Z), Number of reflections measured and/or number of independent reflections, Rint. Final R values (and whether quoted for all or observed data).

Squeeze for Compounds 6 and 13
------------------------------
In the previous report there was the comment:-
S1. We see from the CIFs that the SQUEEZE program was used to remove the contributions of disordered solvent but we are nowhere told about this in text or ESI material, although the authors have appended the CIF format output from PLATON (generated as platon.sqf) to the CIFs for 6 and 13. The contribution of any disordered solvent removed by the SQUEEZE process should be included in the overall formula, formula weight, density, F(000), etc., calculations reported in the crystal-data text and in the CIF. This should now be done and we should also be explicitly told what (and the amount of) disordered solvent was removed from the asymmetric unit by the SQUEEZE process in the _platon_squeeze_details text of the revised CIFs

This has not been done by the authors and must be done in suitably revised CIF versions before any further resubmission.

Please also note that the squeeze data reported for 6, could correspond with the removal of 0.78(CH~3~OH) molecules per formula unit; not the 1 CH~3~OH mentioned in the response text. Note also that the squeeze data reported for 13, could correspond with the removal of 1.8(CH~3~OH) molecules per formula unit; not; the 2 CH~3~OH mentioned in the response text.