#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180839 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017035.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2017035_Fobs loop_ _publ_author_name 'Gao, Xiao-Li' 'Lu, Li-Ping' 'Zhu, Miao-Li' _publ_section_title ; The crucial role of C---H···O and C=O···\p interactions in the building of three-dimensional structures of dicarboxylic acid--biimidazole compounds ; _journal_coeditor_code FG3076 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o123 _journal_page_last o127 _journal_volume 65 _journal_year 2009 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 124.517 _cell_angle_gamma 90.000 _cell_length_a 15.6630 _cell_length_b 4.4319 _cell_length_c 18.2210 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file fg3076Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab7082p in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 4.44 9.57 0.43 o 2 0 0 10537.67 8631.73 117.58 o 3 0 0 1.38 6.63 0.43 o 4 0 0 615.71 651.25 10.37 o 5 0 0 4.98 6.43 0.36 o 6 0 0 6968.27 7584.48 96.16 o 7 0 0 2.04 1.81 0.34 o 8 0 0 67.99 61.88 1.90 o 9 0 0 12.00 10.53 0.91 o 10 0 0 2515.89 2666.09 55.67 o 11 0 0 8.32 9.46 1.63 o 12 0 0 0.48 5.87 1.52 o 13 0 0 1.14 1.74 1.30 o 14 0 0 224.91 227.44 8.48 o 15 0 0 0.23 1.63 1.63 o 0 1 0 78.99 23.28 0.69 o 1 1 0 0.41 0.84 0.19 o 2 1 0 4297.43 4299.23 42.24 o 3 1 0 0.92 1.71 0.21 o 4 1 0 24.39 41.52 1.00 o 5 1 0 18.07 14.93 0.48 o 6 1 0 271.28 295.08 3.44 o 7 1 0 1.63 1.81 0.31 o 8 1 0 36.20 42.44 1.17 o 9 1 0 0.78 0.62 0.38 o 10 1 0 55.98 50.52 1.40 o 11 1 0 5.46 5.34 0.77 o 12 1 0 1247.44 1296.49 18.41 o 13 1 0 0.30 0.44 0.88 o 14 1 0 91.36 93.60 3.57 o 15 1 0 1.28 0.82 1.08 o 0 2 0 1207.84 1414.78 18.46 o 1 2 0 0.00 0.10 0.25 o 2 2 0 598.29 661.86 7.81 o 3 2 0 0.60 0.62 0.24 o 4 2 0 0.18 0.26 0.28 o 5 2 0 6.56 6.89 0.44 o 6 2 0 574.03 687.93 8.49 o 7 2 0 13.55 12.44 0.74 o 8 2 0 426.03 463.40 6.19 o 9 2 0 1.61 1.18 0.47 o 10 2 0 60.31 66.19 1.71 o 11 2 0 0.02 0.29 0.51 o 12 2 0 27.87 33.99 2.19 o 13 2 0 0.31 1.06 0.79 o 14 2 0 19.16 27.93 1.72 o 0 3 0 17.73 18.70 1.20 o 1 3 0 17.84 16.53 0.77 o 2 3 0 0.05 0.60 0.38 o 3 3 0 8.77 7.91 0.74 o 4 3 0 166.72 185.14 2.95 o 5 3 0 17.53 17.01 1.36 o 6 3 0 3.15 3.20 0.71 o 7 3 0 0.82 0.65 0.56 o 8 3 0 114.59 102.45 2.63 o 9 3 0 4.36 3.91 0.82 o 10 3 0 56.41 67.39 2.23 o 11 3 0 1.20 1.19 0.80 o 12 3 0 16.68 18.23 1.47 o 0 4 0 56.69 54.58 2.17 o 1 4 0 0.00 0.06 0.52 o 2 4 0 61.45 67.84 5.54 o 3 4 0 0.10 0.00 0.52 o 4 4 0 8.80 8.60 1.19 o 5 4 0 2.40 2.84 0.96 o 6 4 0 32.08 28.29 2.61 o 7 4 0 7.16 6.51 1.22 o 8 4 0 34.78 29.64 2.07 o 9 4 0 3.79 3.68 1.19 o 0 5 0 113.57 136.77 5.98 o 1 5 0 0.21 1.77 1.04 o 2 5 0 43.23 49.32 2.11 o 3 5 0 1.70 2.79 1.15 o 4 5 0 69.18 73.01 3.15 o -15 1 1 13.68 14.19 1.69 o -14 1 1 81.70 84.96 6.09 o -13 1 1 1.63 2.28 0.83 o -12 1 1 40.17 34.64 2.04 o -11 1 1 283.16 261.29 4.75 o -10 1 1 57.85 52.95 2.43 o -9 1 1 104.27 111.66 2.34 o -8 1 1 52.32 51.34 1.84 o -7 1 1 48.35 54.16 1.20 o -6 1 1 644.48 696.49 7.32 o -5 1 1 319.48 343.45 3.78 o -4 1 1 1620.17 1565.21 15.66 o -3 1 1 3.25 3.29 0.30 o -2 1 1 691.76 702.19 7.15 o -1 1 1 977.33 924.39 9.29 o 0 1 1 1126.52 1074.24 13.91 o 1 1 1 1899.41 1790.21 17.74 o 2 1 1 1568.82 1511.71 15.11 o 3 1 1 1547.70 1636.86 16.37 o 4 1 1 1096.92 1122.39 11.43 o 5 1 1 68.21 76.15 1.21 o 6 1 1 246.74 262.82 3.55 o 7 1 1 52.28 55.72 1.32 o 8 1 1 11.17 11.74 0.70 o 9 1 1 50.35 41.19 2.10 o 10 1 1 70.81 63.96 2.06 o 11 1 1 153.12 130.29 3.05 o 12 1 1 118.44 110.13 3.61 o 13 1 1 64.71 65.40 2.88 o 14 1 1 31.29 35.31 2.45 o -14 2 1 0.46 0.00 0.77 o -13 2 1 52.10 58.03 2.81 o -12 2 1 34.63 32.39 1.57 o -11 2 1 39.15 31.63 1.25 o -10 2 1 74.53 72.95 2.36 o -9 2 1 70.75 71.09 2.00 o -8 2 1 124.25 117.84 4.36 o -7 2 1 440.71 500.16 6.45 o -6 2 1 0.27 1.10 0.31 o -5 2 1 257.09 245.22 3.00 o -4 2 1 11.67 12.91 0.54 o -3 2 1 139.67 161.30 2.09 o -2 2 1 420.87 395.76 5.31 o -1 2 1 6.37 7.11 0.39 o 0 2 1 425.52 392.81 4.30 o 1 2 1 194.68 220.69 2.38 o 2 2 1 108.55 96.90 1.40 o 3 2 1 71.69 75.75 1.08 o 4 2 1 15.04 13.28 0.55 o 5 2 1 689.69 723.94 7.77 o 6 2 1 24.11 29.60 1.75 o 7 2 1 0.97 1.79 0.45 o 8 2 1 102.86 98.52 2.34 o 9 2 1 86.71 85.75 1.94 o 10 2 1 56.13 54.01 1.61 o 11 2 1 80.08 75.54 1.99 o 12 2 1 11.19 10.45 1.09 o 13 2 1 14.82 15.94 1.37 o -13 3 1 39.18 46.49 4.19 o -12 3 1 4.16 3.72 0.99 o 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4 1 112.49 112.01 6.58 o 6 4 1 31.16 32.79 2.07 o 7 4 1 19.01 15.95 1.61 o 8 4 1 74.12 76.65 3.19 o 9 4 1 35.63 32.55 2.27 o -5 5 1 0.03 0.30 1.04 o -4 5 1 4.33 7.50 1.38 o -3 5 1 5.60 9.24 1.50 o -2 5 1 7.02 10.79 1.53 o -1 5 1 5.57 7.25 1.34 o 0 5 1 5.67 10.33 1.42 o 1 5 1 31.43 39.25 2.31 o 2 5 1 4.59 5.87 1.38 o 3 5 1 0.72 0.90 1.11 o 4 5 1 3.21 3.98 1.27 o -16 0 2 12.64 16.85 2.61 o -15 0 2 36.08 32.51 3.04 o -14 0 2 858.58 837.15 22.29 o -13 0 2 7.96 6.96 1.63 o -12 0 2 521.30 500.77 14.02 o -11 0 2 55.87 48.83 1.99 o -10 0 2 287.04 301.27 6.06 o -9 0 2 107.55 114.70 7.23 o -8 0 2 1038.36 1172.13 15.53 o -7 0 2 46.81 57.58 2.12 o -6 0 2 386.90 341.75 4.85 o -5 0 2 246.67 247.41 9.40 o -4 0 2 11245.38 10137.18 128.52 o -3 0 2 573.17 546.41 7.22 o -2 0 2 1259.67 1060.90 16.74 o -1 0 2 1.42 3.81 0.33 o 0 0 2 1384.07 1191.69 27.07 o 1 0 2 443.81 435.10 10.33 o 2 0 2 11469.05 10525.15 235.49 o 3 0 2 149.44 144.75 2.83 o 4 0 2 412.13 350.34 9.40 o 5 0 2 16.60 19.65 0.91 o 6 0 2 1373.69 1535.41 25.09 o 7 0 2 34.60 32.83 1.33 o 8 0 2 274.19 281.79 8.21 o 9 0 2 13.63 12.83 1.74 o 10 0 2 479.32 479.78 13.48 o 11 0 2 0.62 0.65 1.20 o 12 0 2 787.77 802.14 21.53 o 13 0 2 5.74 7.18 1.85 o 14 0 2 1.18 0.98 1.63 o -15 1 2 12.42 9.89 1.50 o -14 1 2 1.07 1.63 1.00 o -13 1 2 36.64 33.10 1.59 o -12 1 2 0.01 0.00 0.49 o -11 1 2 38.56 33.92 1.40 o -10 1 2 61.79 61.76 1.49 o -9 1 2 131.89 134.24 2.29 o -8 1 2 836.77 901.81 10.76 o -7 1 2 0.71 0.85 0.30 o -6 1 2 173.17 178.10 2.59 o -5 1 2 18.45 17.36 0.62 o -4 1 2 1.39 2.93 0.33 o -3 1 2 1504.12 1447.92 14.46 o -2 1 2 10274.95 9469.19 92.70 o -1 1 2 25.86 25.88 1.03 o 0 1 2 9755.24 9194.42 113.29 o 1 1 2 805.43 787.52 7.98 o 2 1 2 55.68 60.03 1.04 o 3 1 2 8.43 7.41 0.37 o 4 1 2 142.24 149.68 1.96 o 5 1 2 6.44 4.89 0.45 o 6 1 2 680.75 750.62 9.10 o 7 1 2 122.42 126.95 3.99 o 8 1 2 112.78 110.63 4.04 o 9 1 2 57.18 49.83 1.37 o 10 1 2 0.36 0.11 0.54 o 11 1 2 13.62 10.44 1.34 o 12 1 2 5.70 3.07 1.04 o 13 1 2 3.09 1.74 1.00 o 14 1 2 21.61 22.81 2.04 o -15 2 2 7.97 6.64 1.15 o -14 2 2 1.57 1.88 0.85 o -13 2 2 4.15 3.49 0.86 o -12 2 2 71.23 68.51 2.62 o -11 2 2 0.26 0.16 0.49 o -10 2 2 163.96 152.81 2.86 o -9 2 2 105.81 99.18 2.02 o -8 2 2 19.49 15.53 0.79 o -7 2 2 0.89 1.62 0.41 o -6 2 2 308.50 317.07 3.74 o -5 2 2 32.90 27.73 0.73 o -4 2 2 613.87 669.99 7.11 o -3 2 2 1018.86 1043.07 10.71 o -2 2 2 58.81 39.75 0.86 o -1 2 2 0.71 0.77 0.25 o 0 2 2 53.08 34.78 1.25 o 1 2 2 851.21 868.93 8.97 o 2 2 2 420.54 472.48 5.11 o 3 2 2 132.71 123.83 1.55 o 4 2 2 402.27 424.82 4.85 o 5 2 2 6.24 6.06 0.63 o 6 2 2 47.54 40.14 1.22 o 7 2 2 206.34 196.40 5.14 o 8 2 2 163.28 155.55 2.80 o 9 2 2 0.25 0.43 0.47 o 10 2 2 74.42 82.05 2.28 o 11 2 2 1.71 1.09 0.64 o 12 2 2 0.00 0.00 0.86 o 13 2 2 1.62 0.98 1.52 o -13 3 2 0.48 0.44 0.84 o -12 3 2 0.00 0.00 1.03 o -11 3 2 65.65 67.52 4.78 o -10 3 2 34.97 35.38 1.63 o -9 3 2 18.28 16.39 1.96 o -8 3 2 81.74 84.84 2.28 o -7 3 2 1.08 0.79 0.73 o -6 3 2 3.69 2.12 0.77 o -5 3 2 206.88 211.52 5.33 o -4 3 2 92.70 99.92 4.62 o -3 3 2 61.38 50.43 1.53 o -2 3 2 127.99 134.07 2.29 o -1 3 2 8.83 8.53 0.62 o 0 3 2 121.65 122.45 2.03 o 1 3 2 36.29 28.53 1.58 o 2 3 2 12.42 12.63 0.76 o 3 3 2 93.69 89.98 1.87 o 4 3 2 3.34 2.22 0.56 o 5 3 2 1.84 1.74 0.56 o 6 3 2 46.19 44.95 1.69 o 7 3 2 0.08 0.00 0.52 o 8 3 2 41.04 37.91 2.45 o 9 3 2 13.62 14.10 1.23 o 10 3 2 0.10 0.00 0.70 o 11 3 2 3.48 1.67 0.86 o -10 4 2 10.63 11.64 1.54 o -9 4 2 1.01 0.67 1.07 o -8 4 2 41.87 46.44 5.44 o -7 4 2 16.55 19.54 1.69 o -6 4 2 16.46 16.93 1.61 o -5 4 2 0.22 0.00 0.73 o -4 4 2 0.32 0.29 0.62 o -3 4 2 3.94 4.42 0.72 o -2 4 2 94.27 103.64 2.23 o -1 4 2 0.12 0.00 0.46 o 0 4 2 121.65 137.94 3.07 o 1 4 2 1.06 1.29 0.62 o 2 4 2 1.50 2.87 0.70 o 3 4 2 28.46 28.12 1.43 o 4 4 2 41.96 41.61 2.15 o 5 4 2 41.81 44.89 3.42 o 6 4 2 14.76 14.94 2.12 o 7 4 2 5.71 5.08 1.30 o 8 4 2 2.94 0.89 1.20 o -5 5 2 10.62 13.52 1.65 o -4 5 2 11.86 15.38 1.73 o -3 5 2 9.28 11.42 2.17 o -2 5 2 13.60 17.23 1.73 o -1 5 2 7.65 10.68 1.42 o 0 5 2 12.36 12.88 1.54 o 1 5 2 25.13 28.24 3.15 o 2 5 2 41.38 42.88 2.42 o 3 5 2 2.01 1.95 1.11 o -16 1 3 15.25 17.85 3.21 o -15 1 3 23.11 19.19 1.77 o -14 1 3 3.07 2.68 0.79 o -13 1 3 30.03 24.43 1.35 o -12 1 3 85.59 91.47 2.67 o -11 1 3 140.08 122.22 3.26 o -10 1 3 499.50 525.96 6.76 o -9 1 3 388.65 374.62 6.96 o -8 1 3 211.94 218.30 3.18 o -7 1 3 519.05 563.91 6.95 o -6 1 3 239.56 239.44 3.24 o -5 1 3 550.57 548.70 5.79 o -4 1 3 319.24 302.20 3.34 o -3 1 3 7138.51 6958.37 68.22 o -2 1 3 3211.82 3021.46 29.84 o -1 1 3 2362.69 2333.19 25.72 o 0 1 3 1154.41 1049.24 10.58 o 1 1 3 2453.50 2549.25 28.18 o 2 1 3 108.82 95.36 1.52 o 3 1 3 505.49 520.63 6.27 o 4 1 3 74.88 82.60 1.52 o 5 1 3 20.43 25.81 0.98 o 6 1 3 529.68 582.96 7.33 o 7 1 3 600.22 594.71 7.56 o 8 1 3 397.50 414.18 5.65 o 9 1 3 21.51 23.91 1.05 o 10 1 3 6.47 8.18 0.92 o 11 1 3 22.13 17.80 2.28 o 12 1 3 18.43 23.49 1.92 o 13 1 3 0.42 0.76 1.08 o -15 2 3 26.12 30.73 2.85 o -14 2 3 0.03 0.12 0.70 o -13 2 3 13.28 10.04 1.16 o -12 2 3 11.11 10.14 0.90 o -11 2 3 115.91 94.36 4.00 o -10 2 3 49.68 44.86 1.67 o -9 2 3 131.44 113.63 2.20 o -8 2 3 62.92 61.37 1.73 o -7 2 3 0.70 0.65 0.38 o -6 2 3 788.80 864.40 9.10 o -5 2 3 1105.43 1121.81 11.56 o -4 2 3 29.78 24.27 0.74 o -3 2 3 406.23 401.75 4.63 o -2 2 3 749.13 806.93 9.44 o -1 2 3 0.12 0.84 1.15 o 0 2 3 683.02 721.57 8.47 o 1 2 3 1321.91 1343.51 13.65 o 2 2 3 224.51 229.75 2.73 o 3 2 3 425.71 431.95 4.90 o 4 2 3 367.34 404.44 4.71 o 5 2 3 97.13 97.02 1.62 o 6 2 3 6.11 6.35 0.59 o 7 2 3 144.02 115.81 2.28 o 8 2 3 13.38 12.58 1.42 o 9 2 3 147.72 133.85 2.81 o 10 2 3 1.42 1.28 0.72 o 11 2 3 31.38 35.56 2.15 o 12 2 3 9.58 10.81 1.58 o -13 3 3 148.51 146.81 3.70 o -12 3 3 2.13 1.41 0.80 o -11 3 3 126.17 114.52 10.93 o -10 3 3 13.53 13.12 1.69 o -9 3 3 48.03 44.20 2.23 o -8 3 3 39.07 34.52 3.53 o -7 3 3 219.53 225.89 5.19 o -6 3 3 10.20 10.17 1.08 o -5 3 3 432.15 431.89 5.66 o -4 3 3 3.72 3.06 0.50 o -3 3 3 0.02 0.68 0.42 o -2 3 3 24.59 22.56 0.92 o -1 3 3 0.02 0.17 0.39 o 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