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709420779鐵蟲 (小有名氣)
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[求助]
求助一個(gè)晶體的拓?fù)浞治? 已有1人參與
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| 請哪位高人幫忙分析一下一個(gè)晶體的拓?fù)浞?hào)和拓?fù)漕愋�，現(xiàn)將cif文件上傳，多謝啦！ |
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jackdeng
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【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
709420779: 金幣+50, ★★★很有幫助 2015-09-30 14:28:36
709420779: 金幣+50, ★★★很有幫助 2015-09-30 14:28:36
| 說明你的這個(gè)拓?fù)浣Y(jié)構(gòu)是新的，讓你聯(lián)系軟件的發(fā)明者，將該拓?fù)淞腥肫渲�，以便他人查詢，但是前提是要保證你的數(shù)據(jù)庫是最新的，不然很可能是已經(jīng)被報(bào)道過的，再者，現(xiàn)在新的拓?fù)浣Y(jié)構(gòu)已經(jīng)沒有什么意義了，關(guān)鍵是看性質(zhì)，如果一個(gè)報(bào)道很多的拓?fù)浣Y(jié)構(gòu)能展現(xiàn)出很好的性質(zhì)，必將是一篇好的paper，好運(yùn)。 |
4樓2015-09-14 09:19:34
jackdeng
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【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
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################## 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樓2015-09-12 09:48:54
709420779
鐵蟲 (小有名氣)
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3樓2015-09-14 09:14:38
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