| 查看: 303 | 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
江西科技师范大学物理化学课题组接收调剂生，12点开启，速来
已经有0人回复
-
【2026 考研调剂】哈尔滨工程大学 招收学硕调剂生（英语一、数学一）
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有277人回复
-
四川轻化工大学化学与环境工程学院 付昱教授课题组招收调剂硕士研究生
已经有11人回复
-
大连化物所招收有机背景的博士候选人
已经有0人回复
-
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
理论计算合作
已经有0人回复
