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308270769

银虫 (小有名气)

[交流] 求cif文件一篇!急,多谢!

题目:A copper(II) bromide dimer system exhibiting piezochromic and thermochromic properties: the crystal structure and electronic spectroscopy of the two room-temperature phases of bis(tetrapropylammonium) hexabromodicuprate(II)

作者:Brian Scott, and Roger D. Willett

J. Am. Chem. Soc., 1991, 113 (14), 5253-5258•

链接: http://pubs.acs.org/doi/abs/10.1021/ja00014a018
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xxiaojjie

木虫 (著名写手)

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308270769(金币+3,VIP+0):你是怎么查到的呢?请指教一下!非常非常感谢! 3-13 10:01
data_CSD_CIF_VOCKON01
_audit_creation_date 1992-04-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOCKON01
_chemical_formula_sum 'C24 H56 Br6 Cu2 N2'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.460(6)
_cell_length_b 14.625(4)
_cell_length_c 15.061(4)
_cell_angle_alpha 90
_cell_angle_beta 103.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.20
Cu 1.52
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.3421(1) 0.2442(2) 0.9721(1)
Br1 Br 0.3808(1) 0.1727(2) 0.8516(2)
Br2 Br 0.4656(1) 0.3031(2) 1.0470(2)
Br3 Br 0.2349(1) 0.1385(1) 0.9764(2)
N1 N 0.00000 0.0627(15) 0.25000
N2 N 0.50000 0.0612(14) 0.25000
C1 C 0.0527(12) 0.0005(18) 0.2106(19)
C2 C 0.1174(15) 0.0118(29) 0.1941(28)
C3 C 0.1719(14) -0.0519(17) 0.1691(20)
C4 C 0.0528(17) 0.1293(17) 0.3180(16)
C5 C 0.1141(22) 0.1009(26) 0.3904(20)
C6 C 0.1612(15) 0.1786(19) 0.4447(18)
C7 C 0.4346(14) 0.1183(22) 0.2654(19)
C8 C 0.3713(16) 0.1365(26) 0.2523(22)
C9 C 0.3177(13) 0.1925(15) 0.2801(15)
C10 C 0.5340(14) 0.0081(22) 0.3291(19)
C11 C 0.5861(16) -0.0186(26) 0.3842(20)
C12 C 0.6148(12) -0.0684(16) 0.4624(13)
H1 H 0.01950 -0.01870 0.15330
H2 H 0.06230 -0.05030 0.25210
H3 H 0.10600 0.05400 0.14390
H4 H 0.14790 0.04300 0.24750
H5 H 0.20890 -0.01980 0.14270
H6 H 0.14310 -0.09500 0.12570
H7 H 0.19960 -0.08380 0.22290
H8 H 0.01750 0.16320 0.34580
H9 H 0.07610 0.16980 0.28170
H10 H 0.09220 0.06420 0.43100
H11 H 0.14960 0.06460 0.36530
H12 H 0.20110 0.15370 0.49390
H13 H 0.12630 0.21660 0.46910
H14 H 0.18560 0.21440 0.40570
H15 H 0.46170 0.17540 0.27980
H16 H 0.43160 0.08790 0.32090
H17 H 0.37180 0.16980 0.19590
H18 H 0.34200 0.08350 0.23950
H19 H 0.26540 0.17360 0.25310
H20 H 0.32260 0.25250 0.26210
H21 H 0.32740 0.19170 0.34540
H22 H 0.52440 -0.05010 0.29890
H23 H 0.49560 0.01850 0.36410
H24 H 0.62240 -0.03750 0.34890
H25 H 0.60090 0.04070 0.40990
H26 H 0.67110 -0.07300 0.47260
H27 H 0.59200 -0.12850 0.45400
H28 H 0.60180 -0.03980 0.51420
Br3E* Br 0.2651(1) 0.3615(1) 1.0236(2)
Cu1E* Cu 0.1579(1) 0.2558(2) 1.0279(1)
Br1E* Br 0.1192(1) 0.3273(2) 1.1484(2)
Br2E* Br 0.0344(1) 0.1969(2) 0.9530(2)
C1B C -0.0527(12) 0.0005(18) 0.2894(19)
C4B C -0.0528(17) 0.1293(17) 0.1820(16)
C2B C -0.1174(15) 0.0118(29) 0.3059(28)
H1B H -0.01950 -0.01870 0.34670
H2B H -0.06230 -0.05030 0.24790
C5B C -0.1141(22) 0.1009(26) 0.1096(20)
H8B H -0.01750 0.16320 0.15420
H9B H -0.07610 0.16980 0.21830
C3B C -0.1719(14) -0.0519(17) 0.3309(20)
H3B H -0.10600 0.05400 0.35610
H4B H -0.14790 0.04300 0.25250
C6B C -0.1612(15) 0.1786(19) 0.0553(18)
H10B H -0.09220 0.06420 0.06900
H11B H -0.14960 0.06460 0.13470
H5B H -0.20890 -0.01980 0.35730
H6B H -0.14310 -0.09500 0.37430
H7B H -0.19960 -0.08380 0.27710
H12B H -0.20110 0.15370 0.00610
H13B H -0.12630 0.21660 0.03090
H14B H -0.18560 0.21440 0.09430
C7B* C 0.5654(14) 0.1183(22) 0.2346(19)
C10B* C 0.4660(14) 0.0081(22) 0.1709(19)
C8B* C 0.6287(16) 0.1365(26) 0.2477(22)
H15B* H 0.53830 0.17540 0.22020
H16B* H 0.56840 0.08790 0.17910
C11B* C 0.4139(16) -0.0186(26) 0.1158(20)
H22B* H 0.47560 -0.05010 0.20110
H23B* H 0.50440 0.01850 0.13590
C9B* C 0.6823(13) 0.1925(15) 0.2199(15)
H17B* H 0.62820 0.16980 0.30410
H18B* H 0.65800 0.08350 0.26050
C12B* C 0.3852(12) -0.0684(16) 0.0376(13)
H24B* H 0.37760 -0.03750 0.15110
H25B* H 0.39910 0.04070 0.09010
H19B* H 0.73460 0.17360 0.24690
H20B* H 0.67740 0.25250 0.23790
H21B* H 0.67260 0.19170 0.15460
H26B* H 0.32890 -0.07300 0.02740
H27B* H 0.40800 -0.12850 0.04600
H28B* H 0.39820 -0.03980 -0.01420
2楼2009-03-13 09:56:07
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xxiaojjie

木虫 (著名写手)

★ ★
308270769(金币+2,VIP+0):你是怎么查到的呢?请教教我吧,非常感谢! 3-13 10:02
data_CSD_CIF_VOCKON
_audit_creation_date 1992-04-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOCKON
_chemical_formula_sum 'C24 H56 Br6 Cu2 N2'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.612(2)
_cell_length_b 9.602(2)
_cell_length_c 12.006(3)
_cell_angle_alpha 102.27(2)
_cell_angle_beta 104.30(2)
_cell_angle_gamma 112.79(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cu 1.52
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.9271(1) 0.0491(1) 0.3705(1)
Br1 Br 1.0348(1) 0.2894(1) 0.3322(1)
Br2 Br 0.6945(2) -0.0999(2) 0.1925(1)
Br3 Br 0.8136(1) -0.0786(1) 0.5053(1)
N1 N 0.5011(8) 0.3104(9) 0.2467(6)
C1 C 0.6531(10) 0.3743(11) 0.2170(9)
C2 C 0.7791(13) 0.5423(13) 0.2977(10)
C3 C 0.9121(12) 0.6065(14) 0.2445(11)
C4 C 0.5390(11) 0.3145(11) 0.3785(8)
C5 C 0.6205(12) 0.2156(13) 0.4153(10)
C6 C 0.6496(12) 0.2356(13) 0.5491(9)
C7 C 0.4142(11) 0.4115(11) 0.2332(9)
C8 C 0.3629(14) 0.4304(13) 0.1122(10)
C9 C 0.2706(15) 0.5279(15) 0.1158(11)
C10 C 0.3943(11) 0.1365(11) 0.1574(8)
C11 C 0.2334(12) 0.0475(13) 0.1669(11)
C12 C 0.1426(15) -0.1190(14) 0.0727(12)
H1 H 0.62230 0.37330 0.13430
H2 H 0.70200 0.30470 0.22370
H3 H 0.72770 0.61030 0.30310
H4 H 0.82750 0.54240 0.37790
H5 H 0.99790 0.71000 0.29980
H6 H 0.84290 0.61630 0.16860
H7 H 0.95550 0.53270 0.22970
H8 H 0.61000 0.42430 0.43090
H9 H 0.43910 0.27740 0.39290
H10 H 0.72160 0.25030 0.40270
H11 H 0.55070 0.10420 0.36650
H12 H 0.69070 0.16920 0.57960
H13 H 0.55060 0.21740 0.56260
H14 H 0.72860 0.34680 0.59110
H15 H 0.40540 0.51780 0.29180
H16 H 0.31860 0.36460 0.25180
H17 H 0.45650 0.48320 0.09280
H18 H 0.29280 0.32580 0.05090
H19 H 0.25020 0.55000 0.04080
H20 H 0.33120 0.62740 0.10380
H21 H 0.16930 0.46530 0.12250
H22 H 0.45320 0.07660 0.16980
H23 H 0.37300 0.13960 0.07570
H24 H 0.25130 0.04150 0.24760
H25 H 0.17090 0.10380 0.15300
H26 H 0.03460 -0.14080 0.07340
H27 H 0.19330 -0.17960 0.10210
H28 H 0.13820 -0.12760 -0.00930
Br3A* Br 1.1864(1) 0.0786(1) 0.4947(1)
Cu1A* Cu 1.0729(1) -0.0491(1) 0.6295(1)
Br1A* Br 0.9652(1) -0.2894(1) 0.6678(1)
Br2A* Br 1.3055(2) 0.0999(2) 0.8075(1)
3楼2009-03-13 09:56:41
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308270769

银虫 (小有名气)

请问你们是怎么查到的呢?我通过剑桥数据库,但是那里只能查找从1994年至今的。不知道怎么查的,希望你们告诉我一下下!
拜托啦。
4楼2009-03-13 10:10:50
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xxiaojjie

木虫 (著名写手)


waiy2001(金币+1,VIP+0):谢谢 3-14 20:16
是用CCDC写出来的啊
5楼2009-03-13 13:22:21
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