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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » 已知CCDC号（825090, 825091）求相应的CIF文件
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Fire_Phoenix

铜虫 (小有名气)

[求助] 已知CCDC号（825090, 825091）求相应的CIF文件

J. Mater. Chem. , 2011, 21, 12700–12709  “A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices ” 中有两个CCDC号 但没给出相应的CIF文件 烦请有该CIF文件的虫友不吝提供一下  多谢多谢
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1楼2012-08-22 13:21:00
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haopengfei

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【答案】应助回帖

★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
linhua0402313: 金币+1, 恩，感谢回帖交流，欢迎常来晶体板块 2012-08-22 17:43:25
Fire_Phoenix: 金币+20, ★★★★★最佳答案, 太感谢了 2012-08-22 19:31:15
直接写信给CCDC，直接问他们要，邮箱地址网上搜搜吧，这个肯定是要这样才能得到！祝你好运！
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2楼2012-08-22 16:05:21
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cluster8676

至尊木虫 (著名写手)
data_CSD_CIF/MIF_UXINIZ
_audit_creation_date 2011-10-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UXINIZ
_chemical_formula_sum 'C9 H4 Br1 N3 S2'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_ccdc_symmetry_space_group_name P21/c
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 4.6471(8)
_cell_length_b 20.920(3)
_cell_length_c 10.6360(18)
_cell_angle_alpha 90
_cell_angle_beta 92.743(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_ccdc_flag_disorder no
_ccdc_flag_error no
_ccdc_flag_match full
_ccdc_flag_sigma(C-C) 2
_ccdc_R_factor   4.12
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
S 1.02
loop_
_ccdc_atom_site_atom_id_number
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_ccdc_atom_site_symmetry
_ccdc_atom_site_base
1 Br1 Br 0.33541(11) 0.39750(2) 0.78754(5) 1_555 1
2 C1 C 0.5072(9) 0.4786(2) 0.7864(4) 1_555 2
3 C2 C 0.7139(10) 0.4968(2) 0.8748(4) 1_555 3
4 H1 H 0.76790 0.46770 0.93760 1_555 4
5 C3 C 0.7786(9) 0.5994(2) 0.7904(4) 1_555 5
6 C4 C 0.5663(9) 0.5842(2) 0.6923(4) 1_555 6
7 C5 C 0.4273(9) 0.5239(2) 0.6919(3) 1_555 7
8 C6 C 0.9303(9) 0.6603(2) 0.7992(4) 1_555 8
9 C7 C 1.2518(13) 0.7451(3) 0.8772(5) 1_555 9
10 H2 H 1.38270 0.77170 0.92040 1_555 10
11 C8 C 1.1167(12) 0.7611(3) 0.7660(5) 1_555 11
12 H3 H 1.15020 0.79970 0.72570 1_555 12
13 C9 C 0.9185(9) 0.7144(2) 0.7150(4) 1_555 13
14 H4 H 0.80360 0.71830 0.64140 1_555 14
15 N1 N 0.8459(8) 0.55484(17) 0.8768(3) 1_555 15
16 N2 N 0.4730(8) 0.62220(18) 0.5954(3) 1_555 16
17 N3 N 0.2258(8) 0.51594(18) 0.5970(3) 1_555 17
18 S1 S 0.2289(3) 0.58159(6) 0.51711(10) 1_555 18
19 S2 S 1.1591(3) 0.67182(7) 0.92983(13) 1_555 19
loop_
_atom_id
_atom_type
_atom_attach_nh
_atom_attach_h
_atom_charge
1 Br 1 0 0
2 C 3 0 0
3 C 2 1 0
5 C 3 0 0
6 C 3 0 0
7 C 3 0 0
8 C 3 0 0
9 C 2 1 0
11 C 2 1 0
13 C 2 1 0
15 N 2 0 0
16 N 2 0 0
17 N 2 0 0
18 S 2 0 0
19 S 2 0 0
loop_
_bond_id_1
_bond_id_2
_bond_type_ccdc
_bond_environment
1 2 S chain
2 3 D ring
3 4 S chain
5 6 S ring
6 7 S ring
7 2 S ring
8 5 S chain
9 10 S chain
11 9 D ring
12 11 S chain
13 8 D ring
14 13 S chain
15 3 S ring
16 6 D ring
17 7 D ring
18 16 S ring
19 8 S ring
5 15 D ring
9 19 S ring
11 13 S ring
17 18 S ring
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3楼2012-08-22 23:26:43
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cluster8676

至尊木虫 (著名写手)
data_CSD_CIF/MIF_UXINOF
_audit_creation_date 2011-10-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UXINOF
_chemical_formula_sum 'C42 H44 N6 S6 Si1'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_ccdc_symmetry_space_group_name P21/n
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 18.817(4)
_cell_length_b 7.9805(17)
_cell_length_c 28.301(6)
_cell_angle_alpha 90
_cell_angle_beta 107.018(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_ccdc_flag_disorder no
_ccdc_flag_error no
_ccdc_flag_match full
_ccdc_flag_sigma(C-C) 3
_ccdc_R_factor   8.41
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
Si 1.20
loop_
_ccdc_atom_site_atom_id_number
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_ccdc_atom_site_symmetry
_ccdc_atom_site_base
1 C1 C 0.2779(10) -0.4744(15) 1.2534(6) 1_555 1
2 H1 H 0.29350 -0.53590 1.28340 1_555 2
3 C2 C 0.2089(9) -0.4601(16) 1.2268(6) 1_555 3
4 H2 H 0.16960 -0.50940 1.23680 1_555 4
5 C3 C 0.1948(6) -0.3670(8) 1.1818(3) 1_555 5
6 H3 H 0.14770 -0.34810 1.15840 1_555 6
7 C4 C 0.2654(6) -0.3072(9) 1.1788(3) 1_555 7
8 C5 C 0.2835(6) -0.2094(8) 1.1413(4) 1_555 8
9 C6 C 0.2271(5) -0.1480(9) 1.0993(4) 1_555 9
10 C7 C 0.2462(5) -0.0561(8) 1.0612(3) 1_555 10
11 C8 C 0.3238(4) -0.0257(7) 1.0670(3) 1_555 11
12 C9 C 0.3713(4) -0.0891(8) 1.1093(3) 1_555 12
13 H4 H 0.42270 -0.06860 1.11440 1_555 13
14 C10 C 0.3497(3) 0.0652(7) 1.0310(3) 1_555 14
15 C11 C 0.3105(4) 0.1152(8) 0.9846(3) 1_555 15
16 H5 H 0.25870 0.09570 0.97130 1_555 16
17 C12 C 0.3526(3) 0.1980(8) 0.9576(2) 1_555 17
18 C13 C 0.4255(3) 0.2066(6) 0.9858(2) 1_555 18
19 C14 C 0.4753(3) 0.2932(7) 0.9628(2) 1_555 19
20 C15 C 0.4442(3) 0.3509(8) 0.9162(2) 1_555 20
21 C16 C 0.4984(3) 0.4360(7) 0.8989(2) 1_555 21
22 H6 H 0.48740 0.48770 0.86730 1_555 22
23 C17 C 0.5676(3) 0.4361(7) 0.9321(2) 1_555 23
24 C18 C 0.6360(3) 0.5041(7) 0.9257(2) 1_555 24
25 C19 C 0.7037(3) 0.4732(7) 0.9592(2) 1_555 25
26 H7 H 0.70340 0.41020 0.98760 1_555 26
27 C20 C 0.7753(3) 0.6145(7) 0.9179(2) 1_555 27
28 C21 C 0.7092(3) 0.6611(7) 0.8811(2) 1_555 28
29 C22 C 0.6390(3) 0.6038(7) 0.8850(2) 1_555 29
30 C23 C 0.8491(3) 0.6590(7) 0.9156(2) 1_555 30
31 C24 C 0.9835(4) 0.6879(10) 0.9341(4) 1_555 31
32 H8 H 1.03610 0.68750 0.94760 1_555 32
33 C25 C 0.9486(4) 0.7538(10) 0.8908(3) 1_555 33
34 H9 H 0.97360 0.80450 0.86970 1_555 34
35 C26 C 0.8697(3) 0.7419(8) 0.8785(3) 1_555 35
36 H10 H 0.83600 0.78460 0.84910 1_555 36
37 C27 C 0.2857(3) 0.4928(11) 0.8877(3) 1_555 37
38 H11 H 0.31180 0.57310 0.91360 1_555 38
39 H12 H 0.28610 0.54160 0.85560 1_555 39
40 C28 C 0.2088(4) 0.4878(12) 0.8881(6) 1_555 40
41 H13 H 0.22140 0.49910 0.92480 1_555 41
42 C29 C 0.1666(5) 0.3427(12) 0.8863(5) 1_555 42
43 H14 H 0.19860 0.26400 0.91040 1_555 43
44 H15 H 0.16000 0.29320 0.85320 1_555 44
45 C30 C 0.0968(5) 0.3369(16) 0.8944(7) 1_555 45
46 H16 H 0.06600 0.42430 0.87320 1_555 46
47 H17 H 0.10400 0.37190 0.92900 1_555 47
48 C31 C 0.0525(7) 0.1848(15) 0.8867(9) 1_555 48
49 H18 H 0.02640 0.17280 0.91220 1_555 49
50 H19 H 0.08390 0.08470 0.88750 1_555 50
51 C32 C -0.0048(10) 0.209(3) 0.8336(8) 1_555 51
52 H20 H -0.02410 0.32400 0.83050 1_555 52
53 H21 H -0.04610 0.13000 0.82930 1_555 53
54 H22 H 0.02020 0.18870 0.80830 1_555 54
55 C33 C 0.1680(5) 0.6628(17) 0.8775(5) 1_555 55
56 H23 H 0.17900 0.71870 0.84920 1_555 56
57 H24 H 0.11360 0.64760 0.86960 1_555 57
58 C34 C 0.1936(6) 0.7556(17) 0.9187(5) 1_555 58
59 H25 H 0.18590 0.69490 0.94690 1_555 59
60 H26 H 0.16680 0.86240 0.91450 1_555 60
61 H27 H 0.24680 0.77700 0.92470 1_555 61
62 C35 C 0.3126(5) 0.1518(13) 0.8438(3) 1_555 62
63 H28 H 0.26930 0.09160 0.84860 1_555 63
64 H29 H 0.29280 0.22360 0.81430 1_555 64
65 C36 C 0.3540(6) 0.032(2) 0.8297(6) 1_555 65
66 H30 H 0.37680 -0.03300 0.86060 1_555 66
67 C37 C 0.4156(8) 0.0969(18) 0.8164(5) 1_555 67
68 H31 H 0.45030 0.15180 0.84550 1_555 68
69 H32 H 0.44240 0.00390 0.80600 1_555 69
70 C38 C 0.3920(11) 0.214(3) 0.7776(8) 1_555 70
71 H33 H 0.35350 0.16060 0.75020 1_555 71
72 H34 H 0.36840 0.30980 0.78950 1_555 72
73 C39 C 0.4415(18) 0.269(2) 0.7611(7) 1_555 73
74 H35 H 0.44700 0.18900 0.73570 1_555 74
75 H36 H 0.48860 0.26580 0.78840 1_555 75
76 C40 C 0.4345(19) 0.442(3) 0.7387(10) 1_555 76
77 H37 H 0.44590 0.52640 0.76510 1_555 77
78 H38 H 0.38360 0.45920 0.71730 1_555 78
79 H39 H 0.46940 0.45400 0.71910 1_555 79
80 C41 C 0.3211(9) -0.097(2) 0.7925(6) 1_555 80
81 H40 H 0.31650 -0.05080 0.75920 1_555 81
82 H41 H 0.27050 -0.12310 0.79410 1_555 82
83 C42 C 0.3668(7) -0.2578(18) 0.7995(6) 1_555 83
84 H42 H 0.40620 -0.24630 0.78360 1_555 84
85 H43 H 0.33440 -0.35180 0.78460 1_555 85
86 H44 H 0.38900 -0.27900 0.83490 1_555 86
87 N1 N 0.1532(4) -0.1651(8) 1.0899(3) 1_555 87
88 N2 N 0.1887(4) -0.0059(8) 1.0239(3) 1_555 88
89 N3 N 0.3531(4) -0.1786(7) 1.1451(2) 1_555 89
90 N4 N 0.7716(2) 0.5232(6) 0.95609(19) 1_555 90
91 N5 N 0.7033(2) 0.7559(6) 0.84100(18) 1_555 91
92 N6 N 0.5814(3) 0.6567(6) 0.84695(18) 1_555 92
93 S1 S 0.3370(2) -0.3702(3) 1.22829(12) 1_555 93
94 S2 S 0.11626(13) -0.0721(3) 1.03799(11) 1_555 94
95 S3 S 0.44232(8) 0.11918(18) 1.04298(6) 1_555 95
96 S4 S 0.56814(7) 0.33500(17) 0.98621(6) 1_555 96
97 S5 S 0.61707(9) 0.7663(2) 0.81192(6) 1_555 97
98 S6 S 0.92436(8) 0.6030(2) 0.96336(8) 1_555 98
99 Si1 Si 0.34303(9) 0.2988(3) 0.89677(7) 1_555 99
loop_
_atom_id
_atom_type
_atom_attach_nh
_atom_attach_h
_atom_charge
1 C 2 1 0
3 C 2 1 0
5 C 2 1 0
7 C 3 0 0
8 C 3 0 0
9 C 3 0 0
10 C 3 0 0
11 C 3 0 0
12 C 2 1 0
14 C 3 0 0
15 C 2 1 0
17 C 3 0 0
18 C 3 0 0
19 C 3 0 0
20 C 3 0 0
21 C 2 1 0
23 C 3 0 0
24 C 3 0 0
25 C 2 1 0
27 C 3 0 0
28 C 3 0 0
29 C 3 0 0
30 C 3 0 0
31 C 2 1 0
33 C 2 1 0
35 C 2 1 0
37 C 2 2 0
40 C 3 1 0
42 C 2 2 0
45 C 2 2 0
48 C 2 2 0
51 C 1 3 0
55 C 2 2 0
58 C 1 3 0
62 C 2 2 0
65 C 3 1 0
67 C 2 2 0
70 C 2 2 0
73 C 2 2 0
76 C 1 3 0
80 C 2 2 0
83 C 1 3 0
87 N 2 0 0
88 N 2 0 0
89 N 2 0 0
90 N 2 0 0
91 N 2 0 0
92 N 2 0 0
93 S 2 0 0
94 S 2 0 0
95 S 2 0 0
96 S 2 0 0
97 S 2 0 0
98 S 2 0 0
99 Si 4 0 0
loop_
_bond_id_1
_bond_id_2
_bond_type_ccdc
_bond_environment
1 2 S chain
3 1 D ring
4 3 S chain
5 3 S ring
6 5 S chain
7 5 D ring
8 7 S chain
9 8 S ring
10 9 S ring
11 10 S ring
12 11 D ring
13 12 S chain
14 11 S chain
15 14 D ring
16 15 S chain
17 15 S ring
18 17 D ring
19 18 S ring
20 19 D ring
21 20 S ring
22 21 S chain
23 21 D ring
24 23 S chain
25 24 D ring
26 25 S chain
27 28 S ring
28 29 S ring
29 24 S ring
30 27 S chain
31 32 S chain
33 31 D ring
34 33 S chain
35 30 D ring
36 35 S chain
37 38 S chain
39 37 S chain
40 37 S chain
41 40 S chain
42 40 S chain
43 42 S chain
44 42 S chain
45 42 S chain
46 45 S chain
47 45 S chain
48 45 S chain
49 48 S chain
50 48 S chain
51 48 S chain
52 51 S chain
53 51 S chain
54 51 S chain
55 40 S chain
56 55 S chain
57 55 S chain
58 55 S chain
59 58 S chain
60 58 S chain
61 58 S chain
62 63 S chain
64 62 S chain
65 62 S chain
66 65 S chain
67 65 S chain
68 67 S chain
69 67 S chain
70 67 S chain
71 70 S chain
72 70 S chain
73 70 S chain
74 73 S chain
75 73 S chain
76 73 S chain
77 76 S chain
78 76 S chain
79 76 S chain
80 65 S chain
81 80 S chain
82 80 S chain
83 80 S chain
84 83 S chain
85 83 S chain
86 83 S chain
87 9 D ring
88 10 D ring
89 8 D ring
90 25 S ring
91 28 D ring
92 29 D ring
93 1 S ring
94 87 S ring
95 14 S ring
96 19 S ring
97 91 S ring
98 30 S ring
99 17 S ring
7 93 S ring
12 89 S ring
18 95 S ring
20 99 S ring
23 96 S ring
27 90 D ring
31 98 S ring
33 35 S ring
37 99 S chain
62 99 S chain
88 94 S ring
92 97 S ring
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4楼2012-08-22 23:32:52
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