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Fire_Phoenix铜虫 (小有名气)
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[求助]
已知CCDC号（825090, 825091）求相应的CIF文件
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| 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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haopengfei
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2楼2012-08-22 16:05:21
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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 |
3楼2012-08-22 23:26:43
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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 |
4楼2012-08-22 23:32:52
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