| 查看: 808 | 回复: 3 | ||
[求助]
求助 急 已有2人参与
|
|
(UO2)2(μ2-OH)(μ3-OH)(his)(CH3CO2) (his=histidine) (1)审稿人意见不会处理 In the previous report there was the comment:- “1.4 We see from the CIF that there are 12 Uiso/Uij restrained atom sites and 102 least-squares restraints used in the refinement. So that the reader can be fully aware of what was done to generate the reported models, we should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text - exactly what these restraints were and why they were necessary. [An easy way to show what restraints were employed(but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF. This should now be done.] The authors have replied to this with the text:- “1.4 We have refined the structure of complex 1 carefully again, and the “_refine_special_details” section was added.” Inspection of the submitted CIF shows that there are now 2 Uiso/Uij restrained atom sites and 12 least-squares restraints used in the refinement - but no details in the explanatory details in the CIF. This should be corrected. In this revised version, geometry calculations show that N2 is only 2.80(3) Å from O1 at (3/2-x, 3/2-y, 1-z). As a 2.80(3) Å separation could be consistent with an N-H•••O hydrogen bond, could it be that the H3A atom shown as being bonded to N3 is only present with half-occupancy and is shared with N2? Again a careful examination of a difference map in the plane of N2,C7,N3,C8,C6 might settle this perceived problem. |
回复此楼» 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50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
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: 38495.5
- 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2014-09-27 12:23:17
3楼2014-09-27 13:18:02
4楼2014-09-27 13:26:16
20