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水木清清木蟲 (著名寫手)
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[交流]
晶體結(jié)構(gòu)解析的審稿意見回復(fù) 已有1人參與
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關(guān)于晶體結(jié)構(gòu)解析的審稿意見，需要怎么樣回答才好？沒有投稿經(jīng)驗望大家多多指點！ [Cu(L)(DMF)砠H~2~O]~n~ (1) -------------------------- 1.1 Routine geometry checks show that the coordinates presented in the CIF do not form fully connected ligand sets. Thus O1 must be moved so that it is directly bonded to C7 and O3 must be moved so that it is directly bonded to C8. The refinement should then be redone, the CIF remade and the text refreshed. 1.2 We should be explicitly told in the descriptive text that the asymmetric unit has two half L ligands, each with the central N-H moiety on a twofold axis, 1.3 We are told in the text that SQUEEZE was used to remove the contributions of disordered solvent; the authors have included the CIF format output from PLATON (generated as platon.sqf) at the end of the CIF. The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF. This should now be done with appropriate explanations in the _platon_squeeze_details section of the CIF. 1.4 In the CIF the O5 atom is wrongly flagged as "riding". Corrections are needed. 1.5 We see from the CIF that 30 Uiso/Uij restrained atom sites, 9 distance or angle restraints and 259 least-squares restraints were used in the refinement. We should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text - exactly what these restraints were and why they were necessary. [An easy way to show what restraints were employed (but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF.] [Cu~2~(L)~2~(H~2~O)~2~xH~2~O]~n~ (2) ------------------------------------ 2.1 We should be told in the descriptive text about the crystallographically-imposed twofold symmetry in this structure. 2.2 As with compound 1, we are told in the text that SQUEEZE was used to remove the contributions of disordered solvent; the authors have included the CIF format output from PLATON (generated as platon.sqf) at the end of the CIF. The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF. This should now be done with appropriate explanations in the _platon_squeeze_details section of the CIF. [Cu(L)(H~2~O)H~2~O]~n~ (3) -------------------------- 3.1 Routine geometry checks show that the coordinates presented in the CIF do not form fully connected ligand sets. Thus C14-O4 must be moved so that C14 is directly bonded to C11, and O1 must be moved so that it is directly bonded to repositioned C14. The refinement should then be redone, the CIF remade and the text refreshed. 3.2 We see from the CIF that 21 Uiso/Uij restrained atom sites, 4 distance or angle restraints and 162 least-squares restraints were used in the refinement. We should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text - exactly what these restraints were and why they were necessary. [An easy way to show what restraints were employed (but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF.] Text ---- T1. In the descriptive text, it would be more informative if all dimensions were reported with their correct s.u. values. |
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xi2004
至尊木蟲 (職業(yè)作家)
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4樓2012-08-14 13:23:25
xi2004
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2樓2012-08-13 09:59:54
水木清清
木蟲 (著名寫手)
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謝謝！ 其他的問題還好處理一些，下面這個要怎么回答呢？需要自己計算formula weight, density, F(000), etc " 嗎~~~~~ “The contribution of any disordered solvent removed by the SQUEEZE process should now be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table S1 and in the CIF. This should now be done with appropriate explanations in the _platon_squeeze_details section of the CIF. " |
3樓2012-08-14 12:05:45
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