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ciciw木虫 (小有名气)
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[求助]
C70晶体结构
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| 求c70 晶体结构cif文件，fcc相和hcp相均可，不要单分子的结构，谢谢 |
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【答案】应助回帖
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linhua0402313: 金币+1, 感谢回帖，欢迎常来晶体板块 2012-10-25 08:32:46
ciciw: 金币+10 2012-10-25 09:50:32
linhua0402313: 金币+1, 感谢回帖，欢迎常来晶体板块 2012-10-25 08:32:46
ciciw: 金币+10 2012-10-25 09:50:32
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*data for ICSD #75506 Coll Code 75506 Rec Date 1996/04/22 Chem Name Carbon Structured C70 Sum C70 D(calc) 1.73 Title Low-temperature structure of solid C70 Author(s) van Smaalen, S.;Petricek, V.;de Boer, J.L.;Dusek, M.;Verheijen, M.A.;Meijer, G. Reference Chemical Physics Letters (1994), 223, 323-328 Unit Cell 10.016(6) 17.349(10) 18.53(5) 90. 90. 90. Vol 3219.91 Z 4 Space Group P b n m SG Number 62 Cryst Sys orthorhombic Pearson oP280 Wyckoff d31 c10 R Value .096 Red Cell P 10.016 17.349 18.53 90 90 90 3219.914 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The refinement indicated nearly equal volumes for the three domains. An additional independent C70 cage, SOF=0.12, was included in the refinement at (1/2 1/2 1/4) to account for stacking faults in the hcp array; data omitted from entry. Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-9761 Temperature in Kelvin: 220 Structure determined on a twinned crystal X-ray diffraction from single crystal The coordinates given in the paper contain an error. The values in the database have been corrected. Position of 34 Elements of C Are Undetermined. Atom # OX SITE x y z SOF H C 1 +0 4 c 0.16762 0.09432 0.25 0.880(3) 0 C 2 +0 4 c 0.50638 -.04351 0.25 0.880(3) 0 C 3 +0 4 c 0.83812 0.0999 0.25 0.880(3) 0 C 4 +0 4 c 0.70439 0.32638 0.25 0.880(3) 0 C 5 +0 4 c 0.28999 0.32293 0.25 0.880(3) 0 C 6 +0 4 c 0.19387 0.25963 0.25 0.880(3) 0 C 7 +0 4 c 0.24219 0.02198 0.25 0.880(3) 0 C 8 +0 4 c 0.64859 -.02492 0.25 0.880(3) 0 C 9 +0 4 c 0.85144 0.18373 0.25 0.880(3) 0 C 10 +0 4 c 0.57041 0.35959 0.25 0.880(3) 0 C 11 +0 8 d 0.38001 0.16642 0.4622 0.880(3) 0 C 12 +0 8 d 0.45324 0.09538 0.4622 0.880(3) 0 C 13 +0 8 d 0.59289 0.11364 0.4622 0.880(3) 0 C 14 +0 8 d 0.60596 0.19597 0.4622 0.880(3) 0 C 15 +0 8 d 0.4744 0.22858 0.4622 0.880(3) 0 C 16 +0 8 d 0.2641 0.17256 0.4227 0.880(3) 0 C 17 +0 8 d 0.40731 0.03363 0.4227 0.880(3) 0 C 18 +0 8 d 0.68042 0.06934 0.4227 0.880(3) 0 C 19 +0 8 d 0.70599 0.23034 0.4227 0.880(3) 0 C 20 +0 8 d 0.44869 0.29413 0.4227 0.880(3) 0 C 21 +0 8 d 0.21674 0.1082 0.3806 0.880(3) 0 C 22 +0 8 d 0.4987 -.01225 0.3806 0.880(3) 0 C 23 +0 8 d 0.78425 0.10534 0.3806 0.880(3) 0 C 24 +0 8 d 0.67877 0.29848 0.3806 0.880(3) 0 C 25 +0 8 d 0.32803 0.30024 0.3806 0.880(3) 0 C 26 +0 8 d 0.23781 0.24082 0.3806 0.880(3) 0 C 27 +0 8 d 0.28674 0.04029 0.3806 0.880(3) 0 C 28 +0 8 d 0.63219 0.00519 0.3806 0.880(3) 0 C 29 +0 8 d 0.79675 0.18403 0.3806 0.880(3) 0 C 30 +0 8 d 0.55301 0.32966 0.3806 0.880(3) 0 C 31 +0 8 d 0.15996 0.13781 0.3147 0.880(3) 0 C 32 +0 8 d 0.43238 -.03427 0.3147 0.880(3) 0 C 33 +0 8 d 0.80004 0.06212 0.3147 0.880(3) 0 C 34 +0 8 d 0.75485 0.29379 0.3147 0.880(3) 0 C 35 +0 8 d 0.35926 0.34057 0.3147 0.880(3) 0 C 36 +0 8 d 0.17265 0.21767 0.3147 0.880(3) 0 C 37 +0 8 d 0.30475 -.00263 0.3147 0.880(3) 0 C 38 +0 8 d 0.70847 0.00181 0.3147 0.880(3) 0 C 39 +0 8 d 0.82589 0.22488 0.3147 0.880(3) 0 C 40 +0 8 d 0.49474 0.35828 0.3147 0.880(3) 0 *end for ICSD #75506 ---------------------------------- *data for ICSD #412242 Coll Code 412242 Rec Date 2005/04/01 Chem Name Carbon (70) Structured C70 Sum C70 ANX N D(calc) 1.8 Title Topochemical polymerization of C70 controlled by monomer crystal packing Author(s) Soldatov, A.V.;Roth, G.;Dzyabchenko, A.;Johnels, D.;Lebedkin, S.;Meingast, C.;Sundqvist, B.;Haluska, M.;Kuzmany, H. Reference Science (2001), 293, 680-683 Unit Cell 17.303(2) 9.9900(14) 17.924(4) 90.00 90.00 90.00 Vol 3098.28 Z 4 Space Group C c m m SG Number 63 Cryst Sys orthorhombic Pearson oS280 Wyckoff h14 g5 f2 R Value .0911 Red Cell C 9.989 9.989 17.924 89.999 89.999 119.999 1549.144 Trans Red -0.500 0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 -1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-5048 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H C 1 +0 8 f 0.5649(3) 0.0000 0.9851(3) 1 0 C 2 +0 16 h 0.6180(3) 0.1200(4) 0.9723(2) 1 0 C 3 +0 16 h 0.6959(2) 0.0725(4) 0.9708(2) 1 0 C 4 +0 8 f 0.4849(3) 0.0000 0.9381(3) 1 0 C 5 +0 16 h 0.5954(2) 0.2264(4) 0.9291(2) 1 0 C 6 +0 16 h 0.7517(2) 0.1420(4) 0.9290(2) 1 0 C 7 +0 16 h 0.4775(2) 0.1167(4) 0.8860(2) 1 0 C 8 +0 16 h 0.5255(3) 0.2242(4) 0.8864(2) 1 0 C 9 +0 16 h 0.6513(2) 0.2985(4) 0.8853(2) 1 0 C 10 +0 16 h 0.7281(3) 0.2521(4) 0.8870(2) 1 0 C 11 +0 16 h 0.8100(2) 0.0698(3) 0.8872(2) 1 0 C 12 +0 16 h 0.4431(3) 0.0735(3) 0.8168(2) 1 0 C 13 +0 16 h 0.5401(2) 0.2931(4) 0.8178(2) 1 0 C 14 +0 16 h 0.6187(3) 0.3385(4) 0.8170(2) 1 0 C 15 +0 16 h 0.7736(3) 0.2514(5) 0.8162(2) 1 0 C 16 +0 16 h 0.8228(3) 0.1397(6) 0.8177(2) 1 0 C 17 +0 8 g 0.4536(3) 0.1418(6) 0.7500 1 0 C 18 +0 8 g 0.5026(3) 0.2599(6) 0.7500 1 0 C 19 +0 8 g 0.6592(3) 0.3471(6) 0.7500 1 0 C 20 +0 8 g 0.7398(4) 0.3032(5) 0.7500 1 0 C 21 +0 8 g 0.8430(4) 0.0755(5) 0.7500 1 0 *end for ICSD #412242 |
2楼2012-10-25 08:08:30