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wangshihua

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[求助] 求助ZIF-67的cif文件，谢谢。

本人想做ZIF-67，做出了粉晶，XRD没有参考图。求ZIF-67的cif文件。

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1楼2012-03-02 08:25:00

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2楼2012-04-03 18:25:11

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【答案】应助回帖

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感谢参与，应助指数 +1
wangshihua: 金币+10 2012-04-05 19:10:39

这事ZIF-67-SOD的晶体学数据。

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