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xiaozhen13
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2Â¥2012-04-03 18:25:11
calebby
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wangshihua: ½ð±Ò+10 2012-04-05 19:10:39
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wangshihua: ½ð±Ò+10 2012-04-05 19:10:39
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ÕâÊÂZIF-67-SODµÄ¾§ÌåѧÊý¾Ý¡£ data_CSD_CIF_GITTOT _audit_creation_date 2008-06-26 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD GITTOT _chemical_formula_sum 'C48 H68 Co6 N24 O4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I -4 3 m' _symmetry_Int_Tables_number 217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 1/2+x,1/2+y,1/2+z 26 1/2-x,1/2-y,1/2+z 27 1/2-x,1/2+y,1/2-z 28 1/2+x,1/2-y,1/2-z 29 1/2+z,1/2+x,1/2+y 30 1/2+z,1/2-x,1/2-y 31 1/2-z,1/2-x,1/2+y 32 1/2-z,1/2+x,1/2-y 33 1/2+y,1/2+z,1/2+x 34 1/2-y,1/2+z,1/2-x 35 1/2+y,1/2-z,1/2-x 36 1/2-y,1/2-z,1/2+x 37 1/2+y,1/2+x,1/2+z 38 1/2-y,1/2-x,1/2+z 39 1/2+y,1/2-x,1/2-z 40 1/2-y,1/2+x,1/2-z 41 1/2+x,1/2+z,1/2+y 42 1/2-x,1/2+z,1/2-y 43 1/2-x,1/2-z,1/2+y 44 1/2+x,1/2-z,1/2-y 45 1/2+z,1/2+y,1/2+x 46 1/2+z,1/2-y,1/2-x 47 1/2-z,1/2+y,1/2-x 48 1/2-z,1/2-y,1/2+x _cell_length_a 16.9589(3) _cell_length_b 16.9589(3) _cell_length_c 16.9589(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Co 1.33 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co1 Co 0.00000 0.50000 0.75000 N1 N 0.0902(5) 0.5314(4) 0.8167(5) C1 C 0.1234(4) 0.4934(10) 0.8766(4) C2 C 0.0943(8) 0.4157(10) 0.9057(8) H1? H 0.13000 0.37390 0.88780 H2? H 0.04130 0.40590 0.88480 H3? H 0.09250 0.41610 0.96340 C3 C 0.1327(6) 0.6020(6) 0.8125(7) H4 H 0.12340 0.64330 0.77580 O1 O 0.1881(12) 0.8119(12) 0.8119(12) Co1V* Co 0.25000 0.50000 1.00000 Co1T* Co -0.25000 0.50000 1.00000 Co1R* Co 0.00000 0.25000 0.50000 Co1P* Co 0.00000 0.75000 0.50000 Co1B* Co 0.00000 0.50000 1.25000 Co1J* Co 0.50000 0.25000 1.00000 Co1H* Co 0.50000 0.75000 1.00000 Co1H** Co -0.50000 0.75000 1.00000 Co1J** Co -0.50000 0.25000 1.00000 Co1B** Co 0.00000 0.50000 0.25000 Co1D* Co -0.25000 0.00000 0.50000 N1V* N 0.1833(5) 0.5314(4) 0.9098(5) N1A* N -0.0902(5) 0.4686(4) 0.8167(5) N1U* N -0.1833(5) 0.4686(4) 0.9098(5) N1l* N 0.0314(5) 0.4098(4) 0.6833(5) N1f* N 0.0314(5) 0.3167(4) 0.5902(5) N1m* N -0.0314(5) 0.5902(4) 0.6833(5) N1i* N -0.0314(5) 0.6833(4) 0.5902(5) N1W* N 0.1833(5) 0.4686(4) 1.0902(5) N1C* N 0.0902(5) 0.4686(4) 1.1833(5) N1c* N 0.3167(5) 0.4098(4) 0.9686(5) N1o* N 0.4098(5) 0.3167(4) 0.9686(5) N1b* N 0.3167(5) 0.5902(4) 1.0314(5) N1p* N 0.4098(5) 0.6833(4) 1.0314(5) N1T* N -0.1833(5) 0.5314(4) 1.0902(5) N1B* N -0.0902(5) 0.5314(4) 1.1833(5) N1e* N -0.3167(5) 0.5902(4) 0.9686(5) N1q* N -0.4098(5) 0.6833(4) 0.9686(5) N1d* N -0.3167(5) 0.4098(4) 1.0314(5) N1n* N -0.4098(5) 0.3167(4) 1.0314(5) N1g* N -0.0314(5) 0.3167(4) 0.4098(5) N1k* N -0.0314(5) 0.4098(4) 0.3167(5) N1R* N -0.0902(5) 0.1833(4) 0.5314(5) N1D* N -0.1833(5) 0.0902(4) 0.5314(5) N1S* N 0.0902(5) 0.1833(4) 0.4686(5) N1P* N 0.0902(5) 0.8167(4) 0.5314(5) N1Q* N -0.0902(5) 0.8167(4) 0.4686(5) N1h* N 0.0314(5) 0.6833(4) 0.4098(5) N1j* N 0.0314(5) 0.5902(4) 1.3167(5) N1k** N -0.0314(5) 0.4098(4) 1.3167(5) C1A* C -0.1234(4) 0.5066(10) 0.8766(4) C1f* C -0.0066(4) 0.3766(10) 0.6234(4) C1i* C 0.0066(4) 0.6234(10) 0.6234(4) C1C* C 0.1234(4) 0.5066(10) 1.1234(4) C1c* C 0.3766(4) 0.3766(10) 1.0066(4) C1b* C 0.3766(4) 0.6234(10) 0.9934(4) C1B* C -0.1234(4) 0.4934(10) 1.1234(4) C1e* C -0.3766(4) 0.6234(10) 1.0066(4) C1d* C -0.3766(4) 0.3766(10) 0.9934(4) C1g* C 0.0066(4) 0.3766(10) 0.3766(4) C1D* C -0.1234(4) 0.1234(10) 0.4934(4) C2A* C -0.0943(8) 0.5843(10) 0.9057(8) C2f* C -0.0843(8) 0.4057(10) 0.5943(8) C2i* C 0.0843(8) 0.5943(10) 0.5943(8) C2C* C 0.0943(8) 0.5843(10) 1.0943(8) C2c* C 0.4057(8) 0.4057(10) 1.0843(8) C2b* C 0.4057(8) 0.5943(10) 0.9157(8) C2B* C -0.0943(8) 0.4157(10) 1.0943(8) C2e* C -0.4057(8) 0.5943(10) 1.0843(8) C2d* C -0.4057(8) 0.4057(10) 0.9157(8) C2g* C 0.0843(8) 0.4057(10) 0.4057(8) C2D* C -0.0943(8) 0.0943(10) 0.4157(8) C3V* C 0.1875(6) 0.6020(6) 0.8673(7) C3A* C -0.1327(6) 0.3980(6) 0.8125(7) C3U* C -0.1875(6) 0.3980(6) 0.8673(7) C3l* C 0.1020(6) 0.3673(6) 0.6875(7) C3f* C 0.1020(6) 0.3125(6) 0.6327(7) C3m* C -0.1020(6) 0.6327(6) 0.6875(7) C3i* C -0.1020(6) 0.6875(6) 0.6327(7) C3W* C 0.1875(6) 0.3980(6) 1.1327(7) C3C* C 0.1327(6) 0.3980(6) 1.1875(7) C3c* C 0.3125(6) 0.3673(6) 0.8980(7) C3o* C 0.3673(6) 0.3125(6) 0.8980(7) C3b* C 0.3125(6) 0.6327(6) 1.1020(7) C3p* C 0.3673(6) 0.6875(6) 1.1020(7) C3T* C -0.1875(6) 0.6020(6) 1.1327(7) C3B* C -0.1327(6) 0.6020(6) 1.1875(7) C3e* C -0.3125(6) 0.6327(6) 0.8980(7) C3q* C -0.3673(6) 0.6875(6) 0.8980(7) C3d* C -0.3125(6) 0.3673(6) 1.1020(7) C3n* C -0.3673(6) 0.3125(6) 1.1020(7) C3g* C -0.1020(6) 0.3125(6) 0.3673(7) C3k* C -0.1020(6) 0.3673(6) 0.3125(7) C3R* C -0.1327(6) 0.1875(6) 0.6020(7) C3D* C -0.1875(6) 0.1327(6) 0.6020(7) H4V* H 0.22420 0.64330 0.87660 H4A* H -0.12340 0.35670 0.77580 H4U* H -0.22420 0.35670 0.87660 H4l* H 0.14330 0.37660 0.72420 H4f* H 0.14330 0.27580 0.62340 H4m* H -0.14330 0.62340 0.72420 H4i* H -0.14330 0.72420 0.62340 H4W* H 0.22420 0.35670 1.12340 H4C* H 0.12340 0.35670 1.22420 H4c* H 0.27580 0.37660 0.85670 H4o* H 0.37660 0.27580 0.85670 H4b* H 0.27580 0.62340 1.14330 H4p* H 0.37660 0.72420 1.14330 H4T* H -0.22420 0.64330 1.12340 H4B* H -0.12340 0.64330 1.22420 H4e* H -0.27580 0.62340 0.85670 H4q* H -0.37660 0.72420 0.85670 H4d* H -0.27580 0.37660 1.14330 H4n* H -0.37660 0.27580 1.14330 H4g* H -0.14330 0.27580 0.37660 H4k* H -0.14330 0.37660 0.27580 H4R* H -0.12340 0.22420 0.64330 H4D* H -0.22420 0.12340 0.64330 data_CSD_CIF_GITTOT01 _audit_creation_date 2008-06-26 _audit_creation_method CSD-ConQuest-V1 _database_code_CSD GITTOT01 _chemical_formula_sum 'C8 H10 Co1 N4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I -4 3 m' _symmetry_Int_Tables_number 217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 z,x,y 6 z,-x,-y 7 -z,-x,y 8 -z,x,-y 9 y,z,x 10 -y,z,-x 11 y,-z,-x 12 -y,-z,x 13 y,x,z 14 -y,-x,z 15 y,-x,-z 16 -y,x,-z 17 x,z,y 18 -x,z,-y 19 -x,-z,y 20 x,-z,-y 21 z,y,x 22 z,-y,-x 23 -z,y,-x 24 -z,-y,x 25 1/2+x,1/2+y,1/2+z 26 1/2-x,1/2-y,1/2+z 27 1/2-x,1/2+y,1/2-z 28 1/2+x,1/2-y,1/2-z 29 1/2+z,1/2+x,1/2+y 30 1/2+z,1/2-x,1/2-y 31 1/2-z,1/2-x,1/2+y 32 1/2-z,1/2+x,1/2-y 33 1/2+y,1/2+z,1/2+x 34 1/2-y,1/2+z,1/2-x 35 1/2+y,1/2-z,1/2-x 36 1/2-y,1/2-z,1/2+x 37 1/2+y,1/2+x,1/2+z 38 1/2-y,1/2-x,1/2+z 39 1/2+y,1/2-x,1/2-z 40 1/2-y,1/2+x,1/2-z 41 1/2+x,1/2+z,1/2+y 42 1/2-x,1/2+z,1/2-y 43 1/2-x,1/2-z,1/2+y 44 1/2+x,1/2-z,1/2-y 45 1/2+z,1/2+y,1/2+x 46 1/2+z,1/2-y,1/2-x 47 1/2-z,1/2+y,1/2-x 48 1/2-z,1/2-y,1/2+x _cell_length_a 16.9589(3) _cell_length_b 16.9589(3) _cell_length_c 16.9589(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 24 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Co 1.33 N 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Co1 Co 0.00000 0.50000 0.75000 N1 N 0.0900(2) 0.5328(2) 0.8175(2) C1 C 0.1227(2) 0.4945(5) 0.8773(2) C2 C 0.0938(3) 0.4155(4) 0.9062(3) H1? H 0.13790 0.37820 0.90760 H2? H 0.05300 0.39570 0.87040 H3? H 0.07170 0.42140 0.95920 C3 C 0.1311(3) 0.6025(3) 0.8134(3) H4 H 0.12150 0.64390 0.77690 Co1V* Co 0.25000 0.50000 1.00000 Co1T* Co -0.25000 0.50000 1.00000 N1V* N 0.1825(2) 0.5328(2) 0.9100(2) N1A* N -0.0900(2) 0.4672(2) 0.8175(2) N1U* N -0.1825(2) 0.4672(2) 0.9100(2) N1l* N 0.0328(2) 0.4100(2) 0.6825(2) N1m* N -0.0328(2) 0.5900(2) 0.6825(2) C1A* C -0.1227(2) 0.5055(5) 0.8773(2) C2A* C -0.0938(3) 0.5845(4) 0.9062(3) C3V* C 0.1866(3) 0.6025(3) 0.8689(3) C3A* C -0.1311(3) 0.3975(3) 0.8134(3) C3U* C -0.1866(3) 0.3975(3) 0.8689(3) H4V* H 0.22310 0.64390 0.87850 H4A* H -0.12150 0.35610 0.77690 H4U* H -0.22310 0.35610 0.87850 |
3Â¥2012-04-04 12:45:42
°Ë±¦ÖàµÄ
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4Â¥2013-12-09 20:07:12
°Ë±¦ÖàµÄ
ľ³æ (СÓÐÃûÆø)
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5Â¥2013-12-09 20:08:33














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