| 查看: 1734 | 回复: 5 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[求助]
求助，单晶衍射数据吸收校正 已有2人参与
|
|||
|
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"  . |
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102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
4楼2017-09-20 03:27:24
匿名
用户注销 (知名作家)
精修问题可私信
- CMEI: 2
- 应助: 2712 (讲师)
- 贵宾: 0.836
- 金币: 38475.5
- 散金: 1801
- 红花: 400
- 帖子: 5825
- 在线: 1932.4小时
- 虫号: 0
- 注册: 2008-10-05
- 性别: GG
- 专业: 药物分析
- 管辖: 晶体
2楼2017-09-19 09:22:25
我想更懂你29
专家顾问 (文坛精英)
-
专家经验: +1066 - 应助: 2668 (讲师)
- 贵宾: 0.483
- 金币: 86660.4
- 散金: 87
- 红花: 449
- 帖子: 11167
- 在线: 7874.8小时
- 虫号: 2622604
- 注册: 2013-08-29
- 性别: GG
- 专业: 原子簇化学
- 管辖: 无机/物化
3楼2017-09-19 13:53:40
5楼2017-09-20 03:27:58
