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tiankong_7
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[求助]
求单斜和斜方S8的cif格式文件
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| 想用MS软件画S8的晶体结构图，求S8单斜晶形和斜方晶形的cif格式文件或者各原子的坐标占位 ，谢谢啊！ |
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【答案】应助回帖
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uuv2010(金币+1): 欢迎参加交流 2011-11-27 11:17:16
uuv2010(金币+1): 欢迎参加交流 2011-11-27 11:17:16
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Coll Code 2718 Rec Date 1980/01/01 Mod Date 1985/04/16 Chem Name Octaselenium - Alpha Structured Se8 Sum Se8 ANX N D(calc) 4.4 Title Refinement of the crystal structure of alpha-monoclinic Se Author(s) Cherin, P.;Unger, P. Reference Acta Crystallographica B (24,1968-38,1982) (1972), 28, 313-317 Unit Cell 9.054(3) 9.083(5) 11.601(6) 90. 90.81(5) 90. Vol 953.94 Z 4 Space Group P 1 21/n 1 SG Number 14 Cryst Sys monoclinic Pearson mP32 Wyckoff e8 R Value .072 Red Cell P 9.054 9.083 11.601 90 90.81 90 953.942 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-0528 Temperature in Kelvin: 299 X-ray diffraction from single crystal Unusual difference between calculated and measured density Atom # OX SITE x y z SOF H Se 1 +0 4 e 0.3209(3) 0.4840(4) 0.2362(3) 1. 0 Se 2 +0 4 e 0.4254(3) 0.6625(4) 0.3569(3) 1. 0 Se 3 +0 4 e 0.3178(3) 0.6376(4) 0.5378(3) 1. 0 Se 4 +0 4 e 0.1343(3) 0.8186(4) 0.5529(3) 1. 0 Se 5 +0 4 e -.0862(3) 0.6904(4) 0.5203(3) 1. 0 Se 6 +0 4 e -.1565(3) 0.7322(4) 0.3294(3) 1. 0 Se 7 +0 4 e -.0814(3) 0.5217(4) 0.2290(3) 1. 0 Se 8 +0 4 e 0.1301(3) 0.5990(4) 0.1337(3) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Se1 Se0+ 0.0495(16) 0.0468(18) 0.0584(18) 0.0111(13) -.0077(13) -.0019(15) Se2 Se0+ 0.0387(14) 0.0508(19) 0.070(2) -.0101(13) -.0056(13) -.0041(16) Se3 Se0+ 0.0436(14) 0.0497(18) 0.0508(18) 0.0022(13) -.0177(13) 0.0030(16) Se4 Se0+ 0.0448(14) 0.0455(17) 0.0588(19) -.0032(13) -.0105(13) -.0016(18) Se5 Se0+ 0.0400(14) 0.0567(19) 0.0453(16) -.0035(13) -.0001(12) 0.0030(18) Se6 Se0+ 0.0341(14) 0.0527(19) 0.0576(18) 0.0104(13) -.0100(11) 0.0034(18) Se7 Se0+ 0.0481(16) 0.0402(16) 0.0487(16) -.0088(12) -.0089(12) 0.0029(17) Se8 Se0+ 0.0486(16) 0.0463(17) 0.0456(16) 0.0026(13) -.0060(13) 0.0001(17) |
10楼2011-11-27 11:15:56
【答案】应助回帖
★ ★
fzx2008(金币+2): 谢谢回帖！ 2011-11-26 17:06:48
fzx2008(金币+2): 谢谢回帖！ 2011-11-26 17:06:48
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Coll Code 870 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Sulfur (8) - Gamma Structured S8 Sum S8 ANX N Min Name Rosickyite D(calc) 2.01 Title Crystal structure of monoclinic sulfur Author(s) Templeton, L.K.;Templeton, D.H.;Zalkin, A. Reference Inorganic Chemistry (1976), 15, 1999-2001 Unit Cell 10.926(2) 10.855(2) 10.790(3) 90. 95.92(2) 90. Vol 1272.89 Z 6 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP48 Wyckoff e16 R Value .03 Red Cell P 10.79 10.855 10.926 89.999 95.92 89.999 1272.888 Trans Red 0.000 0.000 1.000 / 0.000 -1.000 0.000 / 1.000 0.000 0.000 Comments Molecule S9-S16 disordered around center of symmetry Stable above 368 K, m.p. 389 K, metastable at RT, cf. 28140 Compound with mineral name: Rosickyite The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-0137 The structure has been assigned a PDF number (experimental powder diffraction data): 13-141 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H S 1 +0 4 e 0.2333(1) 0.5251(1) 0.0299(1) 1. 0 S 2 +0 4 e 0.1538(1) 0.3555(2) 0.0070(1) 1. 0 S 3 +0 4 e 0.2572(1) 0.2523(1) -.1022(1) 1. 0 S 4 +0 4 e 0.3720(1) 0.1439(1) 0.0134(1) 1. 0 S 5 +0 4 e 0.5398(1) 0.2283(1) 0.0381(1) 1. 0 S 6 +0 4 e 0.5531(1) 0.3154(1) 0.2075(1) 1. 0 S 7 +0 4 e 0.5133(1) 0.4979(1) 0.1780(1) 1. 0 S 8 +0 4 e 0.3317(1) 0.5246(1) 0.2023(1) 1. 0 S 9 +0 4 e 0.1783(3) -.1083(4) 0.0823(4) 0.5 0 S 10 +0 4 e 0.0505(4) -.0710(4) 0.2039(3) 0.5 0 S 11 +0 4 e 0.0074(4) 0.1125(4) 0.1880(3) 0.5 0 S 12 +0 4 e -.1553(3) 0.1273(4) 0.0790(3) 0.5 0 S 13 +0 4 e -.1199(3) 0.1709(3) -.0981(3) 0.5 0 S 14 +0 4 e -.1266(3) 0.0105(4) -.1966(3) 0.5 0 S 15 +0 4 e 0.0510(4) -.0466(5) -.2030(4) 0.5 0 S 16 +0 4 e 0.0899(4) -.1822(4) -.0743(4) 0.5 0 Lbl Type B11 B22 B33 B12 B13 B23 S1 S0+ 4.70(7) 3.85(7) 4.89(7) 0.57(6) 0.17(6) 0.63(6) S2 S0+ 3.44(6) 5.88(8) 6.05(8) 0 -.31(6) 0.62(7) S3 S0+ 5.89(8) 4.61(7) 4.06(7) -.69(6) -1.79(6) -.32(7) S4 S0+ 6.08(8) 2.90(6) 5.02(7) -.82(6) -1.16(6) 0.08(6) S5 S0+ 4.25(7) 3.87(6) 3.46(6) 0.43(5) 0.20(5) -.23(5) S6 S0+ 4.65(7) 4.08(6) 2.89(5) -.06(6) -.79(6) 0.24(5) S7 S0+ 4.52(7) 3.40(6) 4.19(6) -.94(5) 0.02(5) -.62(5) S8 S0+ 5.35(8) 4.48(7) 3.79(6) 0.05(6) 0.92(5) -1.11(6) S9 S0+ 3.6(2) 5.6(2) 8.9(3) 0.3(1) -1.5(2) 0.7(2) S10 S0+ 7.6(2) 6.7(2) 5.4(2) -.6(2) -1.3(2) 2.8(2) S11 S0+ 8.1(3) 5.8(2) 3.8(2) -.2(2) -1.8(2) -.8(1) S12 S0+ 4.6(2) 6.3(2) 4.6(2) 0.7(2) 1.2(1) -.1(2) S13 S0+ 5.1(2) 4.5(2) 4.3(1) 0.4(1) -.3(1) 1.2(1) S14 S0+ 4.9(2) 7.8(2) 4.1(1) 0.2(2) 0 -1.5(2) S15 S0+ 5.5(2) 8.1(3) 5.7(2) 0.0(2) 2.1(2) -1.3(2) S16 S0+ 4.7(2) 4.2(2) 9.5(3) 0.2(1) 0.3(2) 0 |
2楼2011-11-26 14:38:04
【答案】应助回帖
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fzx2008(金币+1): 谢谢补充 2011-11-26 17:07:03
tiankong_7(金币+5): 2011-11-26 21:13:18
fzx2008(金币+1): 谢谢补充 2011-11-26 17:07:03
tiankong_7(金币+5): 2011-11-26 21:13:18
|
Coll Code 2091 Rec Date 1980/01/01 Mod Date 2006/04/01 Chem Name Sulfur - Gamma Structured S8 Sum S8 ANX N Min Name Rosickyite D(calc) 2.02 Title The crystal structure of monoclinic gamma-sulphur Author(s) Watanabe, Y. Reference Acta Crystallographica B (24,1968-38,1982) (1974), 30, 1396-1401 Unit Cell 8.442(30) 13.025(10) 9.356(50) 90. 124.98(30) 90. Vol 842.92 Z 4 Space Group P 1 2/c 1 SG Number 13 Cryst Sys monoclinic Pearson mP32 Wyckoff g8 R Value .075 Red Cell P 8.260 8.442 13.025 89.999 90 111.878 842.915 Trans Red -1.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000 Comments Metastable, m.p. 380 K Cell in P121/n1 setting: c'=8.260, beta'=111.87, cf. 66517 Compound with mineral name: Rosickyite The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-0396 The structure has been assigned a PDF number (experimental powder diffraction data): 53-1109 Structure type : Se3S5 X-ray diffraction from single crystal Unusual difference between calculated and measured density At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H S 1 +0 4 g 0.6472(5) 0.3453(2) 0.3236(4) 1. 0 S 2 +0 4 g 0.8097(3) 0.5794(2) 0.4696(3) 1. 0 S 3 +0 4 g 0.7457(4) 0.4430(2) 0.5316(3) 1. 0 S 4 +0 4 g 0.5839(4) 0.6766(2) 0.3839(3) 1. 0 S 5 +0 4 g 0.0812(4) 0.7979(2) 0.1999(4) 1. 0 S 6 +0 4 g 0.2423(4) 0.0313(3) 0.2205(4) 1. 0 S 7 +0 4 g 0.3067(4) 0.8938(3) 0.3499(4) 1. 0 S 8 +0 4 g 0.1482(5) 0.1275(2) 0.3293(4) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 S1 S0+ 0.0878(21) 0.0633(16) 0.0675(18) 0.0299(15) 0.0449(17) 0.0109(14) S2 S0+ 0.0385(11) 0.0767(16) 0.0552(15) -.0034(11) 0.0260(11) 0.0063(12) S3 S0+ 0.0570(14) 0.0757(16) 0.0402(14) 0.0071(12) 0.0299(12) 0.0131(12) S4 S0+ 0.0546(13) 0.0550(13) 0.510(14) -.0068(10) 0.0341(12) -.0086(10) S5 S0+ 0.0717(17) 0.0562(14) 0.0637(17) 0.0026(12) 0.0446(15) -.0085(12) S6 S0+ 0.0769(19) 0.0932(21) 0.0735(19) -.0349(16) 0.0465(17) -.0200(16) S7 S0+ 0.0429(13) 0.0998(22) 0.0647(18) 0.0035(14) 0.0269(13) -.0125(16) S8 S0+ 0.1143(26) 0.0568(15) 0.070(2) -.0303(16) 0.0569(19) -.0219(14) |
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3楼2011-11-26 14:39:06
tiankong_7 
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4楼2011-11-26 21:15:31
