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myheartforever木蟲 (正式寫手)
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[求助]
審稿意見回來，跪求解決晶體問題
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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. 有幾個化合物已經(jīng)申請了CCDC號，上面這段話意思是不是cif文件改完以后要重新在CCDC數(shù)據(jù)庫里上傳啊？是自己在網(wǎng)站上傳還是寫郵件啊？ 2.這個期刊不是關(guān)于晶體的，是做藥物的， 有一個化合物數(shù)據(jù)特別不好，很多A類錯誤，能申請CCDC號嗎？審稿人要求這個化合物的相關(guān)數(shù)據(jù)也必須寫到footnote，但是數(shù)據(jù)不好的話，就不準(zhǔn)確啊，我能直接寫到footnote嗎？ 3.有兩個晶體的溶劑無序被squeeze掉了，審稿人要求補上溶劑后的數(shù)據(jù)，如formula (M), and volume, with s.u. values等等，應(yīng)為squeeze前的數(shù)據(jù)找不到了，我不知道怎樣得到準(zhǔn)確的溶劑個數(shù)。但是審稿人告訴我分別是0.78和1.8個，請問這是從哪里得來的數(shù)據(jù)啊，我要是再精修的話就是在ins文件中的原子數(shù)加上0.78*Z個溶劑分子，然后再修嗎？ 4.由于化合物結(jié)構(gòu)的問題，在兩個地方有無序，處理后，總是有兩個A類錯誤，做單晶的老師說這個沒問題，避免不了。但是審稿人說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。我之前已經(jīng)解釋過，是由于無序造成的，多次結(jié)晶沒有得到更好的晶體。這次該怎么解釋比較好�。� 感謝各位大俠了! |
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stalart
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9樓2013-04-06 16:04:50
myheartforever
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因為是關(guān)于藥物的文章，一般只要有晶體圖就行了。沒有想到4個審稿人中有一個專門做晶體的，其他三個都沒有意見，只有這一個審稿人專門看晶體部分，提了一大推問題，上次回答的不滿意，這次又幾個問題，怕再解決不好被拒掉實在可惜。謝謝大家了。下面是這個審稿人的意見，供大家參考 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. |
2樓2013-04-04 00:49:28
myheartforever
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3樓2013-04-04 11:56:42
wmwiner
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4樓2013-04-05 11:01:08
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