#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017036.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_2017036_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 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.839 _cell_angle_gamma 90.000 _cell_length_a 4.9063 _cell_length_b 13.8865 _cell_length_c 8.4678 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8259 _[local]_cod_data_source_file fg3076IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ab7083p R' _shelx_refln_list_code 4 _shelx_F_calc_maximum 141.71 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 1641.61 1488.08 44.85 o 2 0 0 15.84 15.14 1.16 o 3 0 0 35.65 31.26 1.94 o 4 0 0 37.63 35.14 2.52 o 5 0 0 59.57 65.81 3.88 o 1 1 0 2.03 0.87 0.13 o 2 1 0 5.06 2.96 0.41 o 3 1 0 150.04 136.34 3.77 o 4 1 0 76.55 73.73 2.67 o 5 1 0 0.01 -0.19 0.82 o 0 2 0 4426.65 4918.02 286.94 o 1 2 0 202.61 196.63 4.02 o 2 2 0 87.27 92.17 1.79 o 3 2 0 286.54 293.25 7.14 o 4 2 0 9.60 8.83 1.10 o 5 2 0 10.78 11.58 2.43 o 1 3 0 382.19 320.40 5.39 o 2 3 0 6.95 8.60 0.47 o 3 3 0 5.21 5.74 0.61 o 4 3 0 24.86 23.92 1.46 o 5 3 0 40.50 43.00 1.86 o 0 4 0 333.67 367.12 12.62 o 1 4 0 60.58 55.37 1.25 o 2 4 0 170.62 174.58 2.90 o 3 4 0 157.69 162.34 7.09 o 4 4 0 45.99 45.30 1.72 o 5 4 0 22.80 22.41 1.85 o 1 5 0 2.30 2.02 0.28 o 2 5 0 205.03 216.62 3.53 o 3 5 0 135.96 128.67 4.66 o 4 5 0 56.47 53.20 1.90 o 5 5 0 0.61 0.96 0.88 o 0 6 0 1362.43 1744.73 57.47 o 1 6 0 10.50 11.90 1.48 o 2 6 0 4.60 7.24 0.57 o 3 6 0 6.68 5.27 0.65 o 4 6 0 13.51 13.80 1.37 o 5 6 0 28.70 30.29 2.20 o 1 7 0 50.36 45.76 1.53 o 2 7 0 122.95 118.44 2.54 o 3 7 0 203.28 188.18 5.22 o 4 7 0 107.65 104.56 3.57 o 5 7 0 52.65 51.03 5.14 o 0 8 0 305.97 356.83 13.20 o 1 8 0 182.15 187.35 4.28 o 2 8 0 283.53 285.40 6.12 o 3 8 0 34.58 29.64 1.65 o 4 8 0 1.03 0.58 0.82 o 5 8 0 1.67 0.58 1.55 o 1 9 0 14.55 13.65 0.97 o 2 9 0 6.63 9.07 0.85 o 3 9 0 47.03 39.80 1.99 o 4 9 0 1.43 0.58 0.82 o 5 9 0 0.00 -0.15 0.88 o 0 10 0 139.65 144.44 6.60 o 1 10 0 18.11 15.48 1.08 o 2 10 0 180.33 162.30 4.06 o 3 10 0 134.19 128.20 4.19 o 4 10 0 34.08 37.33 3.88 o 1 11 0 30.59 28.78 1.56 o 2 11 0 45.37 44.74 1.87 o 3 11 0 40.65 36.89 2.91 o 4 11 0 25.43 25.10 3.01 o 0 12 0 317.62 323.05 12.81 o 1 12 0 23.48 22.41 1.85 o 2 12 0 35.40 37.88 1.90 o 3 12 0 14.59 11.65 2.14 o 4 12 0 0.82 1.75 1.10 o 1 13 0 53.06 54.29 2.75 o 2 13 0 16.91 15.47 1.36 o 3 13 0 13.84 10.48 2.33 o 0 14 0 256.02 258.59 11.26 o 1 14 0 1.05 0.22 0.88 o 2 14 0 4.24 5.45 1.11 o 3 14 0 0.10 1.36 1.36 o 1 15 0 6.94 7.67 1.65 o 2 15 0 6.47 6.07 1.22 o 0 16 0 0.69 1.55 1.94 o 1 16 0 4.44 5.21 1.57 o -5 1 1 12.85 14.39 1.51 o -4 1 1 0.22 -0.19 0.55 o -3 1 1 528.50 498.55 12.13 o -2 1 1 1045.37 1007.45 15.92 o -1 1 1 55.71 55.72 1.10 o 0 1 1 321.26 341.69 5.49 o 1 1 1 2633.99 2673.42 37.87 o 2 1 1 2754.77 2833.74 40.21 o 3 1 1 0.03 0.39 0.41 o 4 1 1 33.11 28.53 1.84 o 5 1 1 43.34 41.23 3.20 o -5 2 1 7.50 5.87 1.46 o -4 2 1 0.23 0.19 0.55 o -3 2 1 230.20 231.44 5.90 o -2 2 1 131.43 127.21 2.52 o -1 2 1 1194.73 1189.40 18.83 o 0 2 1 38.55 35.78 0.97 o 1 2 1 16.16 8.13 0.40 o 2 2 1 0.60 1.07 0.25 o 3 2 1 1.62 2.06 0.47 o 4 2 1 0.98 0.64 0.47 o 5 2 1 14.81 13.82 2.14 o -5 3 1 0.65 1.03 0.88 o -4 3 1 0.94 1.05 0.65 o -3 3 1 13.31 14.35 1.10 o -2 3 1 21.14 19.46 0.97 o -1 3 1 1290.45 1309.29 24.10 o 0 3 1 3316.88 3662.82 66.83 o 1 3 1 32.92 29.05 0.80 o 2 3 1 103.55 109.89 2.19 o 3 3 1 90.14 91.48 2.43 o 4 3 1 32.21 34.92 1.44 o 5 3 1 12.10 13.72 1.26 o -5 4 1 112.56 116.51 7.38 o -4 4 1 72.41 72.25 2.75 o -3 4 1 29.04 26.69 1.55 o -2 4 1 59.91 58.74 1.21 o -1 4 1 188.53 194.39 3.39 o 0 4 1 81.66 82.27 1.94 o 1 4 1 130.88 153.80 2.90 o 2 4 1 4.61 4.17 0.36 o 3 4 1 64.30 61.46 1.86 o 4 4 1 248.37 233.99 5.27 o 5 4 1 20.36 18.45 1.40 o -5 5 1 1.01 0.11 0.93 o -4 5 1 0.95 1.05 1.07 o -3 5 1 195.39 191.10 4.27 o -2 5 1 0.36 -0.19 0.27 o -1 5 1 0.45 0.54 0.32 o 0 5 1 69.61 75.39 1.90 o 1 5 1 112.21 123.33 2.47 o 2 5 1 902.86 944.49 15.64 o 3 5 1 47.62 39.46 1.94 o 4 5 1 37.85 35.66 1.54 o 5 5 1 4.91 4.63 1.16 o -5 6 1 21.81 21.65 2.04 o -4 6 1 0.56 -0.78 0.55 o -3 6 1 18.38 17.61 1.24 o -2 6 1 453.74 453.99 7.82 o -1 6 1 166.81 164.30 3.66 o 0 6 1 460.62 556.86 10.77 o 1 6 1 469.23 506.34 8.64 o 2 6 1 3.78 4.11 0.51 o 3 6 1 3.00 3.43 0.65 o 4 6 1 99.67 99.00 2.84 o 5 6 1 53.62 56.59 2.75 o -5 7 1 0.39 0.00 1.26 o -4 7 1 13.13 12.05 1.36 o -3 7 1 11.93 10.65 1.10 o -2 7 1 41.99 45.46 1.57 o -1 7 1 147.78 165.54 3.77 o 0 7 1 166.52 218.77 5.97 o 1 7 1 117.32 128.41 3.09 o 2 7 1 60.98 52.96 1.45 o 3 7 1 6.62 6.99 0.79 o 4 7 1 1.58 2.43 0.82 o 5 7 1 0.10 -0.97 1.55 o -5 8 1 27.74 32.89 2.40 o -4 8 1 14.34 13.91 2.14 o -3 8 1 20.66 23.81 1.65 o -2 8 1 78.56 81.95 2.57 o -1 8 1 215.81 236.02 5.18 o 0 8 1 16.65 15.70 1.24 o 1 8 1 240.61 272.20 7.41 o 2 8 1 0.55 0.69 0.44 o 3 8 1 2.47 1.36 1.07 o 4 8 1 108.68 102.03 4.17 o 5 8 1 13.93 12.80 1.71 o -5 9 1 1.44 2.19 1.16 o -4 9 1 31.63 32.99 2.20 o -3 9 1 39.23 34.80 3.11 o -2 9 1 0.76 0.75 0.48 o -1 9 1 39.70 41.24 2.63 o 0 9 1 263.42 229.20 6.45 o 1 9 1 13.26 16.54 1.04 o 2 9 1 151.54 151.78 10.11 o 3 9 1 80.62 72.84 2.75 o 4 9 1 0.00 0.19 0.97 o -4 10 1 2.01 3.30 1.10 o -3 10 1 17.82 20.06 1.38 o -2 10 1 4.05 4.09 1.28 o -1 10 1 42.28 40.85 1.64 o 0 10 1 77.72 70.33 6.21 o 1 10 1 8.03 10.56 0.97 o 2 10 1 12.42 13.90 1.12 o 3 10 1 6.77 4.27 1.02 o 4 10 1 5.31 7.68 1.30 o -4 11 1 9.65 9.59 1.57 o -3 11 1 1.63 2.47 0.88 o -2 11 1 1.20 0.92 0.88 o -1 11 1 59.91 61.98 2.39 o 0 11 1 179.03 179.41 12.04 o 1 11 1 14.25 14.66 1.51 o 2 11 1 22.78 22.32 1.45 o 3 11 1 52.31 44.65 3.11 o 4 11 1 3.26 4.95 1.30 o -4 12 1 5.51 4.75 1.30 o -3 12 1 73.70 70.28 4.27 o -2 12 1 0.85 1.55 0.74 o -1 12 1 212.98 207.56 5.11 o 0 12 1 49.62 55.98 2.75 o 1 12 1 23.49 24.11 1.92 o 2 12 1 33.87 31.95 1.75 o 3 12 1 0.04 0.78 1.36 o 4 12 1 15.76 17.50 1.91 o -3 13 1 26.58 27.76 3.11 o -2 13 1 22.78 20.15 1.49 o -1 13 1 15.53 10.68 1.51 o 0 13 1 41.67 29.67 4.66 o 1 13 1 78.77 78.67 3.43 o 2 13 1 77.32 72.43 2.65 o 3 13 1 8.21 7.96 2.14 o -3 14 1 7.05 6.60 1.94 o -2 14 1 26.80 29.57 2.76 o -1 14 1 0.85 1.16 0.96 o 0 14 1 33.52 36.41 2.61 o 1 14 1 12.60 14.34 1.71 o 2 14 1 11.88 12.92 1.63 o 3 14 1 5.29 6.60 2.14 o -2 15 1 0.58 0.76 0.97 o -1 15 1 13.54 14.87 1.91 o 0 15 1 7.95 7.37 1.57 o 1 15 1 0.15 0.19 1.10 o 2 15 1 37.79 46.80 2.95 o -1 16 1 1.11 2.01 1.30 o 0 16 1 0.16 0.24 1.36 o 1 16 1 0.99 1.16 1.24 o -5 0 2 12.34 16.31 2.33 o -4 0 2 83.49 86.39 4.27 o -3 0 2 0.19 -0.39 0.58 o -2 0 2 67.61 61.35 1.94 o -1 0 2 20082.70 19392.78 424.97 o 0 0 2 831.73 840.57 20.09 o 1 0 2 163.69 146.71 3.88 o 2 0 2 0.38 0.39 0.27 o 3 0 2 498.45 475.25 11.65 o 4 0 2 178.03 182.69 5.44 o 5 0 2 0.50 3.11 0.97 o -5 1 2 17.85 19.77 2.72 o -4 1 2 36.00 31.56 1.78 o -3 1 2 2.86 1.84 0.55 o -2 1 2 42.44 39.74 1.26 o -1 1 2 2678.32 2614.67 40.77 o 0 1 2 700.97 676.35 10.04 o 1 1 2 16.50 17.39 0.50 o 2 1 2 35.31 37.90 0.76 o 3 1 2 10.85 9.94 0.75 o 4 1 2 3.23 5.27 0.69 o 5 1 2 0.28 0.67 0.97 o -5 2 2 3.41 3.69 1.10 o -4 2 2 37.93 35.33 2.52 o -3 2 2 26.49 24.50 1.65 o -2 2 2 0.03 0.10 0.27 o -1 2 2 2857.00 2915.82 45.44 o 0 2 2 120.99 119.90 1.97 o 1 2 2 61.93 74.84 1.39 o 2 2 2 888.55 947.42 13.73 o 3 2 2 29.29 30.75 1.21 o 4 2 2 125.16 124.53 3.26 o 5 2 2 2.32 3.59 0.82 o -5 3 2 10.97 12.80 2.14 o -4 3 2 0.30 0.10 0.55 o -3 3 2 18.43 19.22 1.24 o -2 3 2 260.40 221.18 3.91 o -1 3 2 551.91 568.35 9.20 o 0 3 2 14.28 9.23 0.42 o 1 3 2 15.84 20.82 0.68 o 2 3 2 47.91 57.87 1.20 o 3 3 2 28.88 27.09 1.16 o 4 3 2 4.37 3.00 0.65 o 5 3 2 11.71 9.81 1.21 o -5 4 2 14.38 12.70 1.57 o -4 4 2 19.77 18.66 1.51 o -3 4 2 101.22 96.60 3.02 o -2 4 2 0.25 1.16 0.27 o -1 4 2 122.72 121.34 2.73 o 0 4 2 93.59 93.11 1.84 o 1 4 2 14.83 17.72 0.68 o 2 4 2 607.99 644.09 9.56 o 3 4 2 62.90 69.71 3.01 o 4 4 2 143.13 131.84 3.40 o 5 4 2 6.56 7.44 1.65 o -5 5 2 14.01 13.32 1.65 o -4 5 2 51.55 53.41 2.33 o -3 5 2 14.76 13.71 0.93 o -2 5 2 5.35 6.09 0.78 o -1 5 2 112.94 118.88 2.84 o 0 5 2 5.24 4.12 0.58 o 1 5 2 498.50 536.56 9.76 o 2 5 2 104.21 93.32 2.07 o 3 5 2 152.20 137.37 3.26 o 4 5 2 8.26 11.73 1.07 o 5 5 2 6.08 4.97 1.07 o -5 6 2 4.96 5.99 1.30 o -4 6 2 0.94 0.58 0.75 o -3 6 2 0.77 1.47 0.58 o -2 6 2 0.83 0.68 0.27 o -1 6 2 532.70 569.82 11.06 o 0 6 2 12.52 11.07 0.79 o 1 6 2 4.64 1.46 0.40 o 2 6 2 31.93 33.47 1.13 o 3 6 2 7.38 6.50 0.75 o 4 6 2 186.98 185.18 4.95 o 5 6 2 3.88 4.65 1.16 o -5 7 2 17.07 17.25 1.92 o -4 7 2 74.63 70.97 5.63 o -3 7 2 0.94 1.82 0.61 o -2 7 2 53.71 48.70 1.62 o -1 7 2 0.34 -0.19 0.32 o 0 7 2 15.59 19.68 1.24 o 1 7 2 615.84 688.37 13.85 o 2 7 2 205.43 206.03 4.38 o 3 7 2 220.19 217.65 4.94 o 4 7 2 49.14 42.84 1.76 o 5 7 2 0.99 3.11 1.55 o -5 8 2 7.75 7.23 1.37 o -4 8 2 8.57 8.71 1.30 o -3 8 2 112.25 103.56 2.84 o -2 8 2 11.46 12.03 0.93 o -1 8 2 91.63 91.09 2.44 o 0 8 2 163.96 162.53 9.22 o 1 8 2 192.29 223.92 4.96 o 2 8 2 131.06 137.74 6.20 o 3 8 2 12.22 13.50 1.07 o 4 8 2 8.67 11.16 1.37 o -4 9 2 24.46 25.45 2.82 o -3 9 2 0.57 1.10 0.43 o -2 9 2 47.67 45.45 1.67 o -1 9 2 92.35 93.72 4.85 o 0 9 2 12.20 10.89 1.10 o 1 9 2 4.10 3.64 0.67 o 2 9 2 12.16 13.37 0.94 o 3 9 2 47.41 44.56 2.06 o 4 9 2 0.16 0.25 0.88 o -4 10 2 11.30 10.48 2.82 o -3 10 2 137.92 138.12 3.66 o -2 10 2 0.55 1.46 0.59 o -1 10 2 12.99 17.02 1.35 o 0 10 2 0.12 0.43 0.61 o 1 10 2 54.16 47.43 2.33 o 2 10 2 431.32 428.93 8.95 o 3 10 2 99.14 91.74 3.98 o 4 10 2 2.28 3.14 1.16 o -4 11 2 15.76 17.36 3.20 o -3 11 2 4.39 6.09 1.16 o -2 11 2 2.88 4.36 0.77 o -1 11 2 102.81 94.90 2.83 o 0 11 2 93.71 92.65 3.57 o 1 11 2 78.47 68.59 2.95 o 2 11 2 13.39 13.16 1.36 o 3 11 2 6.47 5.82 1.75 o 4 11 2 0.50 -0.17 1.02 o -4 12 2 8.86 11.04 1.65 o -3 12 2 16.34 16.86 1.38 o -2 12 2 2.89 4.54 0.85 o -1 12 2 188.14 179.01 6.09 o 0 12 2 32.50 27.97 2.06 o 1 12 2 28.63 30.53 2.52 o 2 12 2 23.84 26.00 2.01 o 3 12 2 6.13 9.71 1.94 o -3 13 2 0.08 1.05 0.76 o -2 13 2 35.11 36.31 2.34 o -1 13 2 1.50 1.21 0.67 o 0 13 2 23.57 19.89 1.85 o 1 13 2 66.67 61.46 3.02 o 2 13 2 7.43 6.29 1.08 o 3 13 2 2.57 4.66 1.94 o -3 14 2 1.38 3.11 1.36 o -2 14 2 2.30 2.45 0.91 o -1 14 2 145.68 140.80 5.22 o 0 14 2 0.04 0.69 0.93 o 1 14 2 2.40 2.14 1.65 o 2 14 2 4.69 4.21 1.35 o -2 15 2 8.53 9.30 1.34 o -1 15 2 21.76 21.58 2.20 o 0 15 2 0.40 0.69 1.07 o 1 15 2 12.69 12.38 1.85 o 2 15 2 1.82 1.82 1.35 o -1 16 2 2.80 4.08 1.44 o 0 16 2 5.68 6.43 1.65 o 1 16 2 7.04 10.64 1.85 o -5 1 3 0.40 0.87 0.69 o -4 1 3 22.06 19.88 1.44 o -3 1 3 108.52 101.35 3.20 o -2 1 3 6.61 7.65 0.78 o -1 1 3 77.69 67.08 1.37 o 0 1 3 1489.24 1568.34 20.69 o 1 1 3 2178.59 2343.34 30.70 o 2 1 3 0.05 0.06 0.23 o 3 1 3 38.05 33.78 1.10 o 4 1 3 95.24 88.93 3.71 o 5 1 3 102.37 112.12 5.44 o -5 2 3 0.17 0.78 0.61 o -4 2 3 94.88 92.61 3.16 o -3 2 3 77.43 74.13 2.05 o -2 2 3 432.12 421.96 7.14 o -1 2 3 317.53 304.51 5.08 o 0 2 3 377.48 352.28 5.45 o 1 2 3 724.17 733.23 9.15 o 2 2 3 67.80 80.99 1.45 o 3 2 3 16.28 17.88 0.88 o 4 2 3 26.24 27.53 2.06 o 5 2 3 0.63 1.65 1.46 o -5 3 3 4.73 5.63 1.02 o -4 3 3 0.12 1.07 0.55 o -3 3 3 16.10 16.44 0.97 o -2 3 3 7.36 9.81 0.55 o -1 3 3 578.07 566.70 9.20 o 0 3 3 233.15 242.05 3.89 o 1 3 3 92.64 108.08 1.95 o 2 3 3 136.62 144.54 2.33 o 3 3 3 243.34 255.53 4.80 o 4 3 3 25.59 20.85 1.85 o 5 3 3 0.74 1.07 0.96 o -5 4 3 13.72 16.26 1.65 o -4 4 3 18.23 20.28 1.51 o -3 4 3 50.71 51.78 4.66 o -2 4 3 70.86 64.88 1.55 o -1 4 3 112.49 110.93 2.82 o 0 4 3 96.66 116.28 2.28 o 1 4 3 234.29 233.83 3.84 o 2 4 3 4.82 4.14 0.35 o 3 4 3 134.80 129.12 6.70 o 4 4 3 1.81 2.04 1.26 o 5 4 3 8.19 13.05 2.33 o -5 5 3 0.13 1.25 0.75 o -4 5 3 10.64 13.08 1.30 o -3 5 3 9.89 10.15 0.78 o -2 5 3 25.52 24.68 0.96 o -1 5 3 453.90 464.58 9.16 o 0 5 3 78.57 80.51 2.44 o 1 5 3 784.56 877.49 13.22 o 2 5 3 88.75 82.07 1.69 o 3 5 3 43.80 35.78 1.40 o 4 5 3 102.83 111.44 6.02 o 5 5 3 58.06 57.63 3.36 o -5 6 3 6.97 6.23 1.26 o -4 6 3 10.01 11.33 1.75 o -3 6 3 133.76 131.63 2.88 o -2 6 3 12.17 11.85 0.69 o -1 6 3 115.13 123.81 2.94 o 0 6 3 84.91 83.80 1.90 o 1 6 3 12.59 12.58 0.64 o 2 6 3 0.21 0.39 0.40 o 3 6 3 399.10 385.14 10.39 o 4 6 3 64.59 70.86 4.47 o 5 6 3 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