| 查看: 269 | 回复: 3 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 yunyatou 的 3 个金币 | |||
[交流]
紧急请教大家这个修稿意见怎么改啊？？拜托虫友啦！
|
|||
|
虫友帮忙看一下下面的问题咋解决啊 ，本人对这个晶体解析实在是外行，请大家指点一下，谢谢！ 好像是H的位置放的不对 The main concern is about amine H atom (H1), which is misplaced. The calculated position for that atom assumes a trigonal geometry for N1, although such N atom is almost certainly not planar. Indeed H1 may be found easily in a difference map and treated as a free atom (free coordinates and isotropic displacement parameter). Refinement including H1 with free coordinates converges to R1 = 3.6%, a 0.2% drop compared with your current refinement, and N1 is slightly tetrahedral, as expected. Finally, intramolecular H bond is more accurate after refining in that way. For instance, separation O...H is close to 1.92 A, significantly different from the separation observed in the current refinement (O...H: 2.09 A). |
回复此楼» 猜你喜欢
中南大学易小艺课题组诚招2026申请-考核制博士生
已经有0人回复
-
海南师范大学招收化学博士（光电功能材料课题组招收博士研究生）
已经有10人回复
-
无机化学论文润色/翻译怎么收费?
已经有151人回复
-
求助几个团簇的cif
已经有0人回复
-
急求该反应的详细机理
已经有4人回复
huahua1216
至尊木虫 (文坛精英)
- CMEI: 1
- 应助: 173 (高中生)
- 贵宾: 1.712
- 金币: 38659.3
- 散金: 1124
- 红花: 22
- 沙发: 1
- 帖子: 15198
- 在线: 449.5小时
- 虫号: 260203
- 注册: 2006-06-17
- 性别: GG
- 专业: 放射分析
2楼2009-12-16 11:23:43
3楼2009-12-16 11:27:17
brilliant
捐助贵宾 (职业作家)
- 应助: 118 (高中生)
- 金币: 12308.3
- 散金: 262
- 红花: 47
- 帖子: 4907
- 在线: 1107.3小时
- 虫号: 71523
- 注册: 2005-05-31
- 性别: GG
- 专业: 配位化学
4楼2009-12-16 14:50:15