| 查看: 1564 | 回复: 12 | ||
| 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]
配位水上的氢是关于镜面对称的，看了审稿意见仍然加不好，求助各位虫友，成分感激 已有3人参与
|
||
|
以下是审稿意见： Hydrogens of the coordinated water molecules O(1W) and O(2W). Refining hydrogens in close proximity to a heavy atom, especially on room-temperature data, is seldom successful, especially as both O lie on a mirror plane, so in the suggested models each H is disordered between two positions. Thus, some O-H bonds are almost pointing towards the lanthanide atom, with unrealistically short H...Ln contacts of 2.10-2.35 Ang (in one case in 4, as short as 1.76 Ang). Then, these hydrogens do not make a sensible network of hydrogen bonds, which is improbable when there are plenty of acceptors (O) nearby. My suggestions are shown in the attached file 7.res. Here, O(2W) has its hydrogens related by the mirror plane, hence only one independent H with occupancy of 1. It forms a hydrogen bond with O(3W). Thus there is no hydrogen directed towards the metal. At O(1W), one H atom lies on the mirror plane (like the O itself) and forms H-bond with O(2W)(2-x, y, -z), related by twofold axis. The other H is disordered between two positions related by the mirror plane, and interacts with O(4A)(2-x,1-y,1-z). Note that the latter atom has occupancy of 0.5, which agrees well with the half-occupancy of the H. In this file, O(5W), O(6W) and O(7W) have increased occupancies, better fitting the electron density, so now there is 1.75 H2O per asymmetric unit, or 3.5 per formula unit, and the formula should be _chemical_formula_moiety ‘C23 H19 Er O10, 3.5(H2 O) ' _chemical_formula_sum 'C23 H26 Er O13.5' _chemical_formula_weight 686.35 _exptl_absorpt_coefficient_mu 3.798 _exptl_crystal_density_diffrn 1.724 Structures 4 and 5 can be treated similarly. |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : 4.cif
- 附件 2 : 5.cif
- 附件 3 : 7.cif
2017-08-18 17:26:17, 314.94 K
2017-08-18 17:26:18, 268.73 K
2017-08-18 17:26:18, 245.85 K
» 猜你喜欢
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
-
无机化学论文润色/翻译怎么收费?
已经有287人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
8楼2017-08-19 16:02:47
leaves922
木虫 (正式写手)
- 应助: 115 (高中生)
- 金币: 2783.7
- 红花: 18
- 帖子: 418
- 在线: 32.5小时
- 虫号: 4451315
- 注册: 2016-03-01
- 性别: MM
- 专业: 分析化学
2楼2017-08-18 17:36:02
3楼2017-08-18 19:13:07
4楼2017-08-19 09:39:44
5