| 查看: 287 | 回复: 0 | ||
ning888金虫 (初入文坛)
|
[求助]
帮忙看一下审稿意见
|
| 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. |
回复此楼» 猜你喜欢
求助
已经有1人回复
-
0703化学26考研调剂，一志愿南昌大学
已经有5人回复
-
无机化学论文润色/翻译怎么收费?
已经有242人回复
-
有没有化学、材料专业的同学需要调剂 考虑天津高效的可以邮件或者私信
已经有1人回复
-
26年博士招生
已经有16人回复
-
江西理工大学功能晶态材料方向刘遂军课题组招收2026年秋季入学博士研究生
已经有11人回复
-
宁夏大学团簇新材料团队招收材料/化学/化工专业博士生
已经有0人回复
-
MIL-101有单晶样品吗
已经有1人回复
-
已删除
已经有3人回复
-
收调剂研究生
已经有2人回复
-
【2026 考研调剂】哈尔滨工程大学核科学与技术学院核化工系 招收调剂生
已经有2人回复
