| 查看: 1655 | 回复: 4 | ||
[求助]
求助，关于手性晶体问题解决
|
|
--------------------------------------------------------------------------------Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 1.010 From the CIF: _refine_ls_abs_structure_Flack_su 0.060 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C33 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C37 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0048 Ang PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C37 - C38 ... 1.33 Ang. --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.04 From the CIF: _reflns_number_total 4785 Count of symmetry unique reflns 3156 Completeness (_total/calc) 151.62% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1629 Fraction of Friedel pairs measured 0.516 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 1.010 PLAT792_ALERT_1_G Note: The Model has Chirality at C1 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C2 (Verify) R PLAT792_ALERT_1_G Note: The Model has Chirality at C3 (Verify) R PLAT792_ALERT_1_G Note: The Model has Chirality at C4 (Verify) S PLAT792_ALERT_1_G Note: The Model has Chirality at C5 (Verify) S 请高手出招，谢谢！ |
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190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
» 本主题相关价值贴推荐，对您同样有帮助:
- Flack因子是-0.03，手性群，说明什么。。。
已经有17人回复
- 求助：谁知道结构的赝对称问题怎么解决？？
已经有9人回复
- 【求助】单晶手性问题？高手请进。
已经有7人回复
- 【求助】晶体中手性的问题？高人请进，金币不是问题！！！
已经有26人回复
- 【交流】常见A、B类错误及解决办法大收集
已经有61人回复
- 【求助】xprep中的type显示chiral是说材料为手性材料吗
已经有4人回复
2楼2011-09-01 22:40:06
xi2004
至尊木虫 (职业作家)
- CMEI: 10
- 应助: 125 (高中生)
- 金币: 16770.9
- 散金: 12393
- 红花: 222
- 帖子: 4161
- 在线: 436.9小时
- 虫号: 354550
- 注册: 2007-04-24
- 专业: 结构化学
3楼2011-09-02 08:08:08
4楼2011-09-02 17:23:17
5楼2011-09-05 10:12:40
