| 查看: 785 | 回复: 3 | ||||
[求助]
求助一个晶体的拓扑分析 已有1人参与
|
| 请哪位高人帮忙分析一下一个晶体的拓扑符号和拓扑类型，现将cif文件上传，多谢啦！ |
回复此楼» 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 : complex_2.cif
2015-09-10 20:26:50, 25.86 K
» 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175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:
- 求助一个晶体的拓扑分析
已经有12人回复
- 求助一个晶体的拓扑结构及拓扑分析
已经有8人回复
jackdeng
专家顾问 (著名写手)
-
专家经验: +759 - 应助: 674 (博士)
- 贵宾: 0.125
- 金币: 42401
- 红花: 95
- 帖子: 2244
- 在线: 341.8小时
- 虫号: 117727
- 注册: 2005-11-26
- 性别: GG
- 专业: 无机化学
- 管辖: 晶体
【答案】应助回帖
感谢参与，应助指数 +1
|
################## 1:C37 H28 Cd N7 O6 ################## Topology for Cd1 -------------------- Atom Cd1 links by bridge ligands and has Common vertex with R(A-A) f Cd 1 0.7055 1.3197 0.9043 ( 1 2 1) 11.774A 1 Cd 1 1.2945 -0.3197 1.0957 ( 1-1 1) 20.917A 1 Cd 1 -0.7055 1.6803 -0.9043 (-1 1-1) 20.917A 1 Common edge with R(A-A) Cd 1 1.7055 0.3197 -0.0957 ( 2 1 0) 18.225A 2 Cd 1 0.7055 1.3197 -1.0957 ( 1 2-1) 18.808A 2 ------------------------- Structural group analysis ------------------------- ------------------------- Structural group No 1 ------------------------- Structure consists of layers ( 1 1 0) with CdO6N7C37H28 Coordination sequences ---------------------- Cd1: 1 2 3 4 5 6 7 8 9 10 Num 5 10 15 20 25 30 35 40 45 50 Cum 6 16 31 51 76 106 141 181 226 276 ---------------------- TD10=276 Vertex symbols for selected sublattice -------------------------------------- Cd1 Point (Schlafli) symbol:{3^3.4^4.5^3} Extended point symbol:[3.3.3.4.4.4.4.5.5.5] -------------------------------------- Point (Schlafli) symbol for net: {3^3.4^4.5^3} 5-c net; uninodal net Topological type: cem; Shubnikov plane net (3^3.4^2) (topos&RCSR.ttd) {3^3.4^4.5^3} - VS [3.3.3.4.4.*.*.*.*.*] (70649 types in 10 databases) ----------------------- Non-equivalent circuits ----------------------- Circuit No 1; Type=3; Centroid: (0.098,0.227,0.365) ------------------------------ Atom x y z ------------------------------ Cd1 -0.7055 0.6803 0.0957 Cd1 0.7055 0.3197 -0.0957 Cd1 0.2945 -0.3197 1.0957 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 1 | Cd1 0.2945 -0.3197 0.0957 | Cd1 0.7055 0.3197 0.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf ------------------------------------------------------------------------------------------------ Circuit No 2; Type=4a; Centroid: (0.000,0.500,0.000) ------------------------------ Atom x y z ------------------------------ Cd1 -0.7055 0.6803 -0.9043 Cd1 0.2945 -0.3197 0.0957 Cd1 0.7055 0.3197 0.9043 Cd1 -0.2945 1.3197 -0.0957 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 2 | Cd1 -0.7055 0.6803 0.0957 | Cd1 0.7055 0.3197 -0.0957 | 18.225 | 3/inf 3/inf 4c/inf 4c/inf 5a/inf 5a/inf 5b/inf 5b/inf 3 | Cd1 -0.7055 0.6803 0.0957 | Cd1 -0.2945 1.3197 -1.0957 | 18.808 | 3/inf 3/inf 4b/inf 4b/inf 5a/inf 5a/inf 5b/inf 5b/inf 3 | Cd1 0.2945 -0.3197 1.0957 | Cd1 0.7055 0.3197 -0.0957 | 18.808 | 3/inf 3/inf 4b/inf 4b/inf 5a/inf 5a/inf 5b/inf 5b/inf ------------------------------------------------------------------------------------------------ Circuit No 3; Type=4b; Centroid: (0.000,0.500,0.000) ------------------------------ Atom x y z ------------------------------ Cd1 -0.7055 0.6803 0.0957 Cd1 -0.2945 1.3197 -1.0957 Cd1 0.7055 0.3197 -0.0957 Cd1 0.2945 -0.3197 1.0957 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 1 | Cd1 -0.7055 0.6803 -0.9043 | Cd1 -0.2945 1.3197 -0.0957 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf 1 | Cd1 0.2945 -0.3197 0.0957 | Cd1 0.7055 0.3197 0.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf ------------------------------------------------------------------------------------------------ Circuit No 4; Type=4c; Centroid: (0.500,0.000,0.500) ------------------------------ Atom x y z ------------------------------ Cd1 0.2945 -0.3197 1.0957 Cd1 -0.7055 0.6803 0.0957 Cd1 0.7055 0.3197 -0.0957 Cd1 1.7055 -0.6803 0.9043 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 1 | Cd1 0.2945 -0.3197 0.0957 | Cd1 0.7055 0.3197 0.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf ------------------------------------------------------------------------------------------------ Circuit No 5; Type=5a; Centroid: (0.141,0.464,0.781) ------------------------------ Atom x y z ------------------------------ Cd1 -0.7055 0.6803 0.0957 Cd1 -0.2945 1.3197 0.9043 Cd1 0.7055 0.3197 1.9043 Cd1 0.2945 -0.3197 1.0957 Cd1 0.7055 0.3197 -0.0957 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 1 | Cd1 0.2945 -0.3197 0.0957 | Cd1 0.7055 0.3197 0.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf 2 | Cd1 -0.7055 0.6803 1.0957 | Cd1 0.7055 0.3197 0.9043 | 18.225 | 3/inf 3/inf 4c/inf 4c/inf 5a/inf 5a/inf 5b/inf 5b/inf 3 | Cd1 -0.7055 0.6803 1.0957 | Cd1 -0.2945 1.3197 -0.0957 | 18.808 | 3/inf 3/inf 4b/inf 4b/inf 5a/inf 5a/inf 5b/inf 5b/inf 3 | Cd1 0.2945 -0.3197 2.0957 | Cd1 0.7055 0.3197 0.9043 | 18.808 | 3/inf 3/inf 4b/inf 4b/inf 5a/inf 5a/inf 5b/inf 5b/inf ------------------------------------------------------------------------------------------------ Circuit No 6; Type=5b; Centroid: (0.659,0.736,0.819) ------------------------------ Atom x y z ------------------------------ Cd1 0.2945 0.6803 1.0957 Cd1 1.2945 -0.3197 2.0957 Cd1 1.7055 0.3197 0.9043 Cd1 0.7055 1.3197 -0.0957 Cd1 -0.7055 1.6803 0.0957 Crossed with bonds ------------------------------------------------------------------------------------------------ No | Atom x y z | Atom x y z | Dist. | N Cycles ------------------------------------------------------------------------------------------------ 1 | Cd1 0.2945 0.6803 0.0957 | Cd1 0.7055 1.3197 0.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf 1 | Cd1 1.2945 -0.3197 1.0957 | Cd1 1.7055 0.3197 1.9043 | 11.774 | 4a/inf 4a/inf 5a/inf 5a/inf 5a/inf 5a/inf ------------------------------------------------------------------------------------------------ Ring links ------------------------------------------------------ Cycle 1 | Cycle 2 | Chain | Cross | Link | Hopf | Mult ------------------------------------------------------ 4a | 3 | inf. | 1 | 1 | * | 2 4a | 4c | inf. | 1 | 1 | * | 2 4a | 5a | inf. | 1 | 1 | * | 2 4a | 5b | inf. | 1 | 1 | * | 2 4c | 4a | inf. | 1 | 1 | * | 2 4c | 5a | inf. | 1 | 1 | * | 4 5a | 3 | inf. | 1 | 1 | * | 2 5a | 4c | inf. | 1 | 1 | * | 2 5a | 5a | inf. | 1 | 1 | * | 2 5a | 5b | inf. | 1 | 1 | * | 2 5b | 4a | inf. | 1 | 1 | * | 2 5b | 5a | inf. | 1 | 1 | * | 4 ------------------------------------------------------ Polycatenation -------------- Groups 1: 2D, CdO6N7C37H28 (Zt=2); (1,1,0) Probably 2-fold interpenetration Types ----------------------------------------------------- Group 1 | Orient. | Group 2 | Orient. | Angle | Type ----------------------------------------------------- 1 | 1,1,0 | 1 | 1,1,0 | 0.0 | 2D+2D, parallel ----------------------------------------------------- ***There are crossing edges*** Elapsed time: 20.39 sec. |
2楼2015-09-12 09:48:54
3楼2015-09-14 09:14:38
jackdeng
专家顾问 (著名写手)
-
专家经验: +759 - 应助: 674 (博士)
- 贵宾: 0.125
- 金币: 42401
- 红花: 95
- 帖子: 2244
- 在线: 341.8小时
- 虫号: 117727
- 注册: 2005-11-26
- 性别: GG
- 专业: 无机化学
- 管辖: 晶体
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
709420779: 金币+50, ★★★很有帮助 2015-09-30 14:28:36
709420779: 金币+50, ★★★很有帮助 2015-09-30 14:28:36
| 说明你的这个拓扑结构是新的，让你联系软件的发明者，将该拓扑列入其中，以便他人查询，但是前提是要保证你的数据库是最新的，不然很可能是已经被报道过的，再者，现在新的拓扑结构已经没有什么意义了，关键是看性质，如果一个报道很多的拓扑结构能展现出很好的性质，必将是一篇好的paper，好运。 |
4楼2015-09-14 09:19:34
30