| 查看: 450 | 回复: 3 | ||
| 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]
请高手解释
|
||
|
我有个晶体，结构都完全吻合，但在同向精细时数值怎么也下不来，到底是什么回事，数据如下 Read instructions and data Data: 36440 unique, 0 suppressed R(int) = 0.0323 R(sigma) = 0.0350 Systematic absence violations: 0 Bad equivalents: 131 wR2 = 0.6749 before cycle 1 for 36440 data and 1101 / 1101 parameters GooF = S = 3.161; Restrained GooF = 3.161 for 0 restraints Mean shift/esd = 0.030 Maximum = 0.557 for y Br4 at 15:09:20 Max. shift = 0.012 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6748 before cycle 2 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.033 Maximum = 0.658 for y Br4 at 15:11:09 Max. shift = 0.015 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 3 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.025 Maximum = 0.633 for x Br2 at 15:12:59 Max. shift = 0.014 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 4 for 36440 data and 1101 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints Mean shift/esd = 0.021 Maximum = 0.607 for x Br2 at 15:14:43 Max. shift = 0.012 A for Br2 Max. dU = 0.002 for Br4 wR2 = 0.6747 before cycle 5 for 36440 data and 0 / 1101 parameters GooF = S = 3.160; Restrained GooF = 3.160 for 0 restraints R1 = 0.2844 for 27834 Fo > 4sig(Fo) and 0.3078 for all 36440 data wR2 = 0.6747, GooF = S = 3.160, Restrained GooF = 3.160 for all data R1 = 0.3050 for 36440 unique reflections after merging for Fourier Highest peak 7.31 at -0.0008 0.3889 0.3005 [ 3.36 A from O14 ] Deepest hole -2.13 at 0.8252 0.0553 0.4322 [ 0.66 A from BR1 ] +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 07202 finished at 15:14:46 Total elapsed time: 429.5 secs + |
回复此楼» 猜你喜欢
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
-
无机化学论文润色/翻译怎么收费?
已经有223人回复
-
Mn Me3TACN
已经有5人回复
-
求助最新的CCDC数据库升级包
已经有0人回复
-
高中化学教师求助：配合物一水硫酸四氨合铜的紫外可见吸收光谱数据
已经有2人回复
-
ACS omega，返修返回去目前为in peer review，求助进度问题
已经有4人回复
-
南开大学化学学院招收电催化方向2027级博士生、博士后
已经有27人回复
-
单晶解析，可协助单晶解析、精修、CIF 修正、错误排查
已经有0人回复
-
深圳大学化学与环境工程学院超分子团队招收2027级申请-考核制博士生
已经有6人回复
4楼2011-08-05 17:11:49
mayujin222
金虫 (正式写手)
- CMEI: 1
- 应助: 2 (幼儿园)
- 金币: 1312.1
- 散金: 882
- 红花: 15
- 帖子: 885
- 在线: 135.9小时
- 虫号: 533558
- 注册: 2008-03-26
- 性别: GG
- 专业: 中国古代文学
3楼2011-08-04 20:43:39
