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小木蟲論壇-學術科研互動平臺 » 材料區(qū) » 晶體 » 晶體解析 » 幫忙看一下審稿意見
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ning888金蟲 (初入文壇)
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[求助]
幫忙看一下審稿意見
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| The problem is not the residual electron density around the heavy metal atoms (a usual occurrence) but unusual and physically meaningless areas of negative (!) electron density (red contours in figure 1.png). One thing certain about electron density is that it is a non-negative function at any point. At last, I found the reason: in each case, the data contains a few dozens of reflections with near-zero intensity, while it should be quite strong. Clearly, these were obscured by something. Excluding these reflections (26, 56, 42 and 31, respectively for 1-4) reduced R1 spectacularly, from 4.06% to 3.30% for 1, 5.1% to 2.64% for 2, 5.09% to 3.08% for 3 and 3.74% to 2.81% for 4, and makes the residual map much tidier. The new RES files are attached, I recommend the authors to use these for final refinement and re-submit the CIF files. I also removed the unnecessary restraints on the MeCN molecule and introduced RIGU command instead. I do not know why the latter did not work for the authors, but I had no problems at all. Normally, excluding such large numbers of reflections is not recommended, because it can seriously affect the statistics. In the present case, I made various statistical checks upon the data and reckon it acceptable. |
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