| 查看: 909 | 回复: 6 | |||
wangyong8569至尊木虫 (著名写手)
|
[求助]
这类错误如何解决 已有2人参与
|
|
My questions was: “the suggestion was to delete PART 2 and refine the occupancy of the non-disordered PF6 molecules.” Your answer “We have deleted PART 2 and refine the occupancy of both PF6 molecules as follows:...After the occupancy of both PF6 molecules changed, the R-value of raise from 0.0870 to 0.0908. We deleted some Most Disagreeable Reflections to reduce the R-value.” Yes, PART 2 is deleted, but the occupancy was not refined, but set to one. What is the reason for? If you refine the occupancies of each anion using two free variables, the R-value doesn’t raise, but improves and also the adp’s get more reasonable. Please refine occupancy or note, why it is not done. |
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87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
Tab呱呱
木虫 (正式写手)
- 应助: 147 (高中生)
- 金币: 4545.2
- 散金: 15
- 红花: 43
- 帖子: 400
- 在线: 245.3小时
- 虫号: 7214638
- 注册: 2017-09-21
- 性别: GG
- 专业: 配位化学
2楼2018-12-13 18:56:48
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
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
wangyong8569: 金币+5 2018-12-15 21:40:34
wangyong8569: 金币+5 2019-02-27 08:19:31
感谢参与，应助指数 +1
wangyong8569: 金币+5 2018-12-15 21:40:34
wangyong8569: 金币+5 2019-02-27 08:19:31
 本帖仅楼主可见 |
3楼2018-12-14 09:02:31
Tab呱呱
木虫 (正式写手)
- 应助: 147 (高中生)
- 金币: 4545.2
- 散金: 15
- 红花: 43
- 帖子: 400
- 在线: 245.3小时
- 虫号: 7214638
- 注册: 2017-09-21
- 性别: GG
- 专业: 配位化学
4楼2018-12-14 09:31:18
wangyong8569
至尊木虫 (著名写手)
- 应助: 3 (幼儿园)
- 金币: 14732.5
- 散金: 60
- 红花: 2
- 帖子: 1564
- 在线: 297.6小时
- 虫号: 586465
- 注册: 2008-08-15
- 性别: GG
- 专业: 配位化学
5楼2018-12-15 21:33:07
wangyong8569
至尊木虫 (著名写手)
- 应助: 3 (幼儿园)
- 金币: 14732.5
- 散金: 60
- 红花: 2
- 帖子: 1564
- 在线: 297.6小时
- 虫号: 586465
- 注册: 2008-08-15
- 性别: GG
- 专业: 配位化学
|
您好，麻烦您帮我看看这些问题如何修改？ Structure b (CCDC 1850768): C69 H66 F12 Mn N17 O3 P2 Ru2 My questions was: “the suggestion was to delete PART 2 and refine the occupancy of the non-disordered PF6 molecules.” Your answer “We have deleted PART 2 and refine the occupancy of both PF6 molecules as follows:...After the occupancy of both PF6 molecules changed, the R-value of CCDC 1850768 raise from 0.0870 to 0.0908. We deleted some Most Disagreeable Reflections to reduce the R-value.” Yes, PART 2 is deleted, but the occupancy was not refined, but set to one. What is the reason for? If you refine the occupancies of each anion using two free variables, the R-value doesn’t raise, but improves and also the adp’s get more reasonable. Please refine occupancy or note, why it is not done. |
» 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 : 20181130-b.rar
2018-12-17 13:32:30, 11.13 M
6楼2018-12-17 13:32:30
wangyong8569
至尊木虫 (著名写手)
- 应助: 3 (幼儿园)
- 金币: 14732.5
- 散金: 60
- 红花: 2
- 帖子: 1564
- 在线: 297.6小时
- 虫号: 586465
- 注册: 2008-08-15
- 性别: GG
- 专业: 配位化学
|
您好，麻烦您帮我看看这些问题如何修改？ Structure b (CCDC 1850768): C69 H66 F12 Mn N17 O3 P2 Ru2 My questions was: “the suggestion was to delete PART 2 and refine the occupancy of the non-disordered PF6 molecules.” Your answer “We have deleted PART 2 and refine the occupancy of both PF6 molecules as follows:...After the occupancy of both PF6 molecules changed, the R-value of CCDC 1850768 raise from 0.0870 to 0.0908. We deleted some Most Disagreeable Reflections to reduce the R-value.” Yes, PART 2 is deleted, but the occupancy was not refined, but set to one. What is the reason for? If you refine the occupancies of each anion using two free variables, the R-value doesn’t raise, but improves and also the adp’s get more reasonable. Please refine occupancy or note, why it is not done. |
7楼2018-12-17 13:33:01
30