[求助] 急需各位高手幫助，謝謝啦！有關(guān)晶體cif的問(wèn)題，急！急！急！�。�

這是一個(gè)審稿人的意見(jiàn)，由于對(duì)晶體不是很了解，請(qǐng)大家?guī)臀铱纯吹降资窃趺椿厥�，要怎么改，謝謝！
In the case of severe disorder or high thermal motion, it is always recommended low temperature measurement. Especially such methods as SQUEEZE, which, in coincidence with SHELXL-97, "massages" the data, should be avoided. So my recommendation is, IF using SQUEEZE, only when low temperature measurement is not available, and in coincidence with better suited refinement software (Crystals, Olex2, SHELXL-2012) thus avoiding "data massaging". My recommendation is low-temperature remeasurement.
Also, there are signs of underexposition in all 3 cases, signalised by A alert about Rint value from checkcif (why authors didn't provide checkcif reports?) and extremely low GooF value. In the compound no. 1, there are B level alerts about bad H bonds connectivity, and also formal errors in the CIF.
Mistakes, omissions and typos are also in the CIF of compound no. 2. There isn't any mention about using SQUEEZE, which is considered unethical.
Please note that original and squeezed structural factors should be both submitted. Generally, I recommend submitting also structural factors to the CSD (see http://journals.iucr.org/e/issues/2010/01/00/me0406/index.html).
Problem with H atom placement is also in the compound 3 indicated by B alert (in coincidence with C and G warnings), together with more "formal" alerts of low importance (but all of them could be corrected!). There are again some signs of underexposition and thus too high PSNR value

[ Last edited by 蝶舞天晴 on 2013-3-6 at 16:08 ]

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別在哥墳?zāi)骨翱蓿夼K哥輪回的路

1樓 2013-03-05 12:03:29

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xi2004

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★ ★
lijunjie84: 金幣+1, 感謝xi老師給予的中肯答案！ 2013-03-07 17:06:00
lijunjie84: 金幣+1, 應(yīng)助指數(shù)+1 2013-03-07 17:06:11
lijunjie84: 回帖置頂 2013-03-07 17:06:16

這個(gè)就比較難辦了。
投到哪里去了？

審稿人是建議你先做低溫測(cè)試看看。他/她不贊成用squeeze.
這個(gè)比較難解決。

其他的問(wèn)題也是數(shù)據(jù)的問(wèn)題。
另外，解析方面也有問(wèn)題。

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xi2004-emuch@163.com

4樓2013-03-07 09:04:37

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lijunjie84

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★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
蝶舞天晴: 金幣+20, ★★★很有幫助, 這個(gè)文章里共這三個(gè)晶體，現(xiàn)在關(guān)鍵問(wèn)題是我沒(méi)有晶體了，想請(qǐng)問(wèn)下，我的晶體的無(wú)序都是溶劑造成的，能不能修修，使用了Squeeze，刪除溶劑，可以達(dá)到效果嗎？謝謝 2013-03-06 18:52:28

你的數(shù)據(jù)信噪比太小，無(wú)序嚴(yán)重，不要隨便刪改數(shù)據(jù)，審稿人建議做低溫測(cè)試！

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2樓2013-03-06 16:49:22

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lijunjie84

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updayday: 金幣+1, 感謝您的熱心參與 2013-03-07 16:23:16

你沒(méi)有給審稿人checkcif的文件，審稿人估計(jì)去check了，你結(jié)構(gòu)的R值比較高，goof又不接近1，可能會(huì)有A類(lèi)錯(cuò)誤，這樣結(jié)果是值得商榷的。
可以刪除溶劑分子試一試！這需要你在使用Squeeze 前先將結(jié)構(gòu)解析完全，再用platon ，squeeze，接著精修，精修完成后把產(chǎn)生的sqz文件中的說(shuō)明復(fù)制到cif，再去check cif，這樣也許可以解決這一問(wèn)題!不過(guò)審稿人的建議是對(duì)的！

[ Last edited by lijunjie84 on 2013-3-6 at 20:21 ]

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3樓2013-03-06 20:19:21

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