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[求助]
求助，单晶衍射数据吸收校正 已有2人参与
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关于单晶衍射数据吸收校正的专家审稿意见，哪位高人老师能帮忙处理一下，敬请留下email。急等。万分万分感谢。 Comments：The crystallography appears to be OK although for 2 there is a 3.5 e/A3 hole in the final difference map. This needs to be explained (where is it?). I also note that Table 1 indicates that no absorption correction was applied. This is not good practice unless the linear absorption coefficient is less than 1 so it is particularly a problem for 2 where the absorption coefficient is >7 (!!!). If no absorption correction was, in fact, used, that could explain the big hole noted above and if true, the refinement has to be redone with the absorption correction applied to the data. Author’s answer: In compound 2, the largest diffraction hole of –3.499 e.Å–3 located at the coordinates [0.9554, 0.4582, 0.0000] was at a distance of 0.66 Å from I(3), which could be attributed to the thermal vibration and disordered structure of I(3). Comments：The "explanation" for the large hole in the final difference map which I called attention to is really a "throwaway" comment. If it really is a "disorder in the I atom" as the authors suggest, then there have to be one or more additional sites in which the disordered I is found. I see no evidence that this possibility was dealt with. Given that the hole is < 1A from the I position, I suspect it is due to uncorrected anisotropic displacement of the I or to deficiencies in the absorption correction used. While the best solution would be to do a -indexed, analytical absorption correction, I suspect the authors did not collect the data necessary to do this and so would be willing to accept their present results PROVIDED that they inspect the difference map in the vicinity of the I atom and comment on its appearance in terms of residual peaks and holes (i.e. along the lines of Figs. 16.3-16.5 of Stout & Jensen, "X-ray Structure Determination"  . |
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