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求助晶体学错误解决方式 已有1人参与
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求助如何回复这些审稿人意见，本女子非常感谢好心人。 1 The refinement has not fully converged; the maximum shift/error ratio is 0.107 . Refinement to full convergence is required and is established with a close to zero shift/error value for all refined parameters 2 We see from the CIF that there are 24 Uiso/Uij restrained atom sites and 144 least-squares restraints used in the refinement. So that the reader can be fully aware of what was done to generate the reported models, 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. This should now be done.] 3 From the CIF we see the entry:- _refine_diff_density_max 8.597 _refine_diff_density_min -5.890 In the refine_special_details section of the CIF we should have been told the location of these maxima and minima relative to other atoms in this structure. 4 We see from the CIF that the SQUEEZE program was used to remove the contributions of disordered solvent. Yhe authors have appended the CIF format output from PLATON (generated as platon.sqf) to the CIF from which we see that the contributions of some 6.0 electrons were removed from the unit-cell contents. 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 that was removed from the Formula unit by the SQUEEZE process in the _platon_squeeze_details text of the revised CIF (this is blank the moment). A reference to the SQUEEZE process should be in the reference list [A. L. Spek, Acta Cryst. 2009, D65, 148-155]. |
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【答案】应助回帖
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冰点降温: 金币+2, 谢谢回帖。欢迎常来无机物化交流。 2015-09-14 12:10:17
冰点降温: 金币+2, 谢谢回帖。欢迎常来无机物化交流。 2015-09-14 12:10:17
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第一个是数据没收敛，需要继续精修，第二个是无序的使用要在CIF里面填上，第三是有很大的残余Q峰，还需要继续精修，第四是使用了squeeze之后处理的不好，建议你找个明白人好好改改，祝好运 发自小木虫Android客户端 |
2楼2015-09-14 06:58:24
qyr19900118
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3楼2015-09-30 15:43:06
