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北京石油化工学院2026年研究生招生接收调剂公告
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wuyigewuyige

金虫 (著名写手)

[求助] 大神们看看晶体专家的审稿意见该如何回复和解决 特别是第二条 已有1人参与

二审的审稿意见回来,编辑重新送了第四个审稿人 ,该审稿人是个 (Crystallographic Reviewer),提出了两个晶体方面的意见,小弟不知道啥意思,也不知道怎么改,望大神指教:

1.  Difference-map plots made with the author-supplied data show that the various H atoms in the two components appear to be correctly placed.

2.   We see from the CIF that the solvent-masking routine in Olex-2 [equivalent to SQUEEZE in PLATON] was used to remove the contributions of unspecified disordered components from the structure factor list.  We are nowhere told about this in text or ESI material (and we should be), although the authors have appended the CIF-format-output from Olex-2 (generated as  _smtbx_masks_special_details ) to the CIF from which we see that the contributions of some 58 electrons were removed from the unit-cell contents. With Z = 4 in this case, this is equivalent to the removal of 58/4 = 14.5 electrons from the formula unit.  If the disordered component was ethanol, this could correspond with  ~ 0.6(C~2~H~6~O) being added to the formula unit.    The contribution of any disordered component removed by the masking  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 in the experimental text what (and the amount of) disordered material that was removed from the formula  unit by the masking process in the _smtbx_masks_special_details   text of the revised CIF.@lich666@jackdeng
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cluster8676

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【答案】应助回帖

感谢参与,应助指数 +1
大概意思是你在用Olex 2 解晶体的时候用了Masking 去掉了无序的溶剂分子。你提供的cif文件显示有58 电子被squeeze掉了。平均每个分子14.5个。根据你的溶剂分子,你应该算一下每一个分子有几个溶剂分子共结晶。你用mask除掉无序分子要在文章里提出来。

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学无止境
3楼2018-10-07 12:58:02
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wuyigewuyige

金虫 (著名写手)

@DJ_Tokyo 大神,能不能再帮忙看下,谢谢了

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2楼2018-10-06 11:15:07
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wuyigewuyige

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引用回帖:
3楼: Originally posted by cluster8676 at 2018-10-07 12:58:02
大概意思是你在用Olex 2 解晶体的时候用了Masking 去掉了无序的溶剂分子。你提供的cif文件显示有58 电子被squeeze掉了。平均每个分子14.5个。根据你的溶剂分子,你应该算一下每一个分子有几个溶剂分子共结晶。你用m ...

大神,您好,我用的溶剂是乙醇和乙酸乙酯,这个改怎么计算,还是在文章里提一下就可以了?第一条意见是啥意思呢,我怎么感觉第一条不是个意见呢,怎么回答比较好,多谢!

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4楼2018-10-07 19:37:04
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wuyigewuyige

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5楼2018-10-08 09:23:42
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