#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213063.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_2213063_Fobs loop_ _publ_author_name 'Xie, Ling' 'Liu, Gang' 'Wang, Yan' 'Wang, Ji-De' _publ_section_title ; 2-(Quinoxalin-2-yl)-1-[2-(quinoxalin-2-yl)methyl]-1H-benzimidazole ; _journal_coeditor_code XU2211 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1708 _journal_page_last o1709 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 114.235 _cell_angle_beta 92.859 _cell_angle_gamma 96.397 _cell_length_a 6.8336 _cell_length_b 11.2430 _cell_length_c 13.2527 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file xu2211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AAA in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.81 _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' 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 3219.40 2936.34 17.11 o 2 0 0 550.64 527.36 3.79 o 3 0 0 3.55 3.48 0.25 o 4 0 0 33.90 37.88 0.49 o 5 0 0 418.94 426.22 2.88 o 6 0 0 614.18 622.84 5.56 o 7 0 0 47.05 47.43 0.82 o 8 0 0 10.81 9.10 5.88 o -8 1 0 59.65 66.79 0.88 o -7 1 0 15.24 13.53 0.59 o -6 1 0 2.02 2.96 0.53 o -5 1 0 6.09 6.45 0.38 o -4 1 0 355.96 342.55 2.80 o -3 1 0 38.01 37.61 0.75 o -2 1 0 118.79 99.45 1.21 o -1 1 0 2406.49 2135.70 23.88 o 1 1 0 1983.62 1737.81 9.78 o 2 1 0 10.64 9.79 0.34 o 3 1 0 263.24 299.54 1.71 o 4 1 0 0.44 3.48 0.29 o 5 1 0 265.66 245.43 1.68 o 6 1 0 128.36 122.24 1.49 o 7 1 0 12.67 17.53 1.18 o 8 1 0 0.21 -0.21 0.64 o -8 2 0 23.73 23.27 0.53 o -7 2 0 154.81 142.07 2.15 o -6 2 0 7.00 7.38 0.33 o -5 2 0 1.00 0.68 0.36 o -4 2 0 77.12 82.96 1.06 o -3 2 0 474.82 486.41 3.00 o -2 2 0 29.89 25.44 0.86 o -1 2 0 62.00 47.82 0.76 o 0 2 0 213.04 209.20 1.93 o 1 2 0 372.23 368.33 2.86 o 2 2 0 20.10 19.55 0.50 o 3 2 0 225.01 228.36 1.67 o 4 2 0 107.51 109.76 0.88 o 5 2 0 228.06 235.41 1.57 o 6 2 0 235.66 207.82 1.78 o 7 2 0 0.25 0.10 0.33 o 8 2 0 7.97 10.97 2.78 o -8 3 0 30.60 28.84 0.65 o -7 3 0 3.92 3.90 0.35 o -6 3 0 227.22 220.92 1.82 o -5 3 0 199.77 195.30 1.52 o -4 3 0 34.34 41.19 0.84 o -3 3 0 2350.28 2318.19 27.73 o -2 3 0 6.53 4.92 0.45 o -1 3 0 2106.97 1923.79 15.73 o 0 3 0 400.77 424.62 3.72 o 1 3 0 278.98 264.22 2.04 o 2 3 0 73.27 70.91 0.82 o 3 3 0 38.73 35.87 0.82 o 4 3 0 22.20 20.64 0.64 o 5 3 0 5.69 10.21 0.61 o 6 3 0 1.77 2.44 0.53 o 7 3 0 0.22 0.02 0.40 o 8 3 0 93.58 108.88 4.81 o -8 4 0 36.82 40.72 1.08 o -7 4 0 29.34 28.31 0.54 o -6 4 0 10.12 10.27 0.34 o -5 4 0 17.44 19.60 0.62 o -4 4 0 12.80 12.82 0.64 o -3 4 0 635.97 724.00 8.59 o -2 4 0 178.74 194.71 1.67 o -1 4 0 9.29 8.41 0.51 o 0 4 0 23.38 28.13 0.67 o 1 4 0 218.95 231.46 2.33 o 2 4 0 6.04 3.94 0.46 o 3 4 0 168.02 164.95 1.41 o 4 4 0 49.63 47.71 0.87 o 5 4 0 40.18 36.24 0.69 o 6 4 0 14.67 13.97 0.65 o 7 4 0 0.16 0.41 0.40 o -8 5 0 1.37 0.92 0.33 o -7 5 0 82.51 83.08 0.95 o -6 5 0 9.81 9.98 0.77 o -5 5 0 8.12 6.79 0.53 o -4 5 0 360.59 403.34 4.71 o -3 5 0 222.69 203.78 2.57 o -2 5 0 54.48 61.70 0.82 o -1 5 0 99.71 90.27 1.13 o 0 5 0 170.98 190.16 2.01 o 1 5 0 419.19 462.01 3.85 o 2 5 0 428.38 485.26 4.42 o 3 5 0 733.97 774.58 6.04 o 4 5 0 80.47 83.06 1.23 o 5 5 0 1.02 1.02 0.52 o 6 5 0 5.82 6.88 0.61 o 7 5 0 25.43 29.62 0.75 o -8 6 0 0.41 0.37 0.51 o -7 6 0 27.08 33.40 0.89 o -6 6 0 24.19 25.62 0.61 o -5 6 0 21.31 22.12 0.60 o -4 6 0 63.78 61.78 1.28 o -3 6 0 42.23 46.77 0.82 o -2 6 0 5.49 6.70 0.51 o -1 6 0 332.04 309.21 2.71 o 0 6 0 23.43 18.53 0.71 o 1 6 0 15.72 16.18 0.64 o 2 6 0 8.26 12.69 0.56 o 3 6 0 117.21 108.54 1.31 o 4 6 0 2.83 3.78 0.56 o 5 6 0 8.53 9.83 0.53 o 6 6 0 1.21 2.78 0.51 o 7 6 0 28.37 34.49 0.93 o -8 7 0 2.35 1.34 1.18 o -7 7 0 0.98 0.91 0.31 o -6 7 0 0.25 -0.12 0.33 o -5 7 0 176.23 164.69 3.42 o -4 7 0 26.28 25.43 1.07 o -3 7 0 91.95 88.14 1.49 o -2 7 0 13.25 13.66 0.75 o -1 7 0 10.04 8.38 0.61 o 0 7 0 6.83 6.29 0.57 o 1 7 0 81.48 84.79 1.02 o 2 7 0 175.04 176.07 1.60 o 3 7 0 199.53 200.32 1.97 o 4 7 0 276.55 278.10 3.06 o 5 7 0 63.51 63.21 1.07 o 6 7 0 109.48 126.81 1.62 o -7 8 0 2.27 1.04 0.78 o -6 8 0 81.00 67.02 1.07 o -5 8 0 39.08 33.77 2.35 o -4 8 0 15.50 16.67 1.28 o -3 8 0 8.55 9.86 0.71 o -2 8 0 684.87 681.72 6.54 o -1 8 0 3.73 6.11 0.91 o 0 8 0 5.32 5.43 0.71 o 1 8 0 4.77 4.35 0.59 o 2 8 0 67.86 63.50 0.95 o 3 8 0 77.48 75.57 1.24 o 4 8 0 136.65 132.26 1.60 o 5 8 0 4.47 5.56 0.71 o 6 8 0 16.17 19.85 0.67 o -7 9 0 89.37 94.27 3.74 o -6 9 0 30.57 33.98 1.50 o -5 9 0 20.55 18.17 1.28 o -4 9 0 56.03 56.64 1.92 o -3 9 0 231.37 238.52 4.92 o -2 9 0 704.57 719.66 7.16 o -1 9 0 8.51 7.07 0.74 o 0 9 0 2.03 1.50 0.91 o 1 9 0 4.84 4.57 0.86 o 2 9 0 3.05 3.68 0.64 o 3 9 0 51.07 50.43 1.00 o 4 9 0 210.40 210.55 2.22 o 5 9 0 33.26 34.29 0.85 o -6 10 0 2.56 2.56 1.28 o -5 10 0 5.94 5.56 1.28 o -4 10 0 93.15 100.48 4.06 o -3 10 0 11.62 11.96 0.87 o -2 10 0 0.07 0.00 0.51 o -1 10 0 37.34 39.49 1.23 o 0 10 0 14.31 10.85 0.90 o 1 10 0 34.35 30.72 1.30 o 2 10 0 3.92 3.09 0.59 o 3 10 0 86.43 85.14 1.29 o 4 10 0 105.23 107.02 1.80 o -6 11 0 4.49 3.42 1.28 o -5 11 0 8.91 10.47 1.71 o -4 11 0 2.19 1.71 1.28 o -3 11 0 104.48 101.68 2.31 o -2 11 0 73.64 71.01 3.42 o -1 11 0 9.07 8.70 0.91 o 0 11 0 0.23 0.75 0.52 o 1 11 0 5.63 5.96 0.73 o 2 11 0 8.91 9.50 0.74 o 3 11 0 35.49 41.06 1.22 o -4 12 0 2.61 2.56 1.50 o -3 12 0 2.56 3.05 0.99 o -2 12 0 18.84 20.40 1.18 o -1 12 0 0.20 0.40 0.48 o 0 12 0 6.44 3.56 1.43 o 1 12 0 7.81 6.43 0.96 o 2 12 0 47.89 48.98 1.28 o -3 13 0 3.70 4.65 1.07 o -2 13 0 2.72 2.05 1.18 o -1 13 0 42.23 47.53 1.64 o 0 13 0 9.60 9.03 0.77 o -1 -13 1 30.90 35.68 2.87 o 0 -13 1 0.98 0.84 0.56 o 1 -13 1 1.95 0.82 0.81 o 2 -13 1 1.40 -0.26 0.71 o 3 -13 1 2.27 3.12 1.18 o -3 -12 1 5.26 9.44 0.77 o -2 -12 1 11.47 11.76 1.11 o -1 -12 1 26.18 24.84 1.11 o 0 -12 1 0.01 -0.28 0.48 o 1 -12 1 0.02 0.43 0.71 o 2 -12 1 15.19 16.66 1.18 o 3 -12 1 49.27 51.33 1.54 o 4 -12 1 35.68 38.88 1.71 o 5 -12 1 0.24 0.85 1.28 o -4 -11 1 1.41 1.10 0.63 o -3 -11 1 93.77 101.22 1.66 o -2 -11 1 1.07 1.92 0.65 o -1 -11 1 2.68 1.99 0.56 o 0 -11 1 204.01 186.48 3.21 o 1 -11 1 1.23 -0.21 1.07 o 2 -11 1 23.72 24.42 1.07 o 3 -11 1 0.97 0.62 0.75 o 4 -11 1 6.76 8.12 1.18 o 5 -11 1 0.84 1.28 1.07 o 6 -11 1 14.44 14.96 1.71 o -5 -10 1 2.83 3.75 0.59 o -4 -10 1 0.84 1.04 0.65 o -3 -10 1 34.60 33.24 0.91 o -2 -10 1 79.59 80.38 1.22 o -1 -10 1 124.12 117.40 1.82 o 0 -10 1 16.03 11.62 1.18 o 1 -10 1 61.59 62.98 3.53 o 2 -10 1 274.72 276.64 4.01 o 3 -10 1 5.70 5.46 0.97 o 4 -10 1 86.04 92.23 2.03 o 5 -10 1 0.02 -0.64 0.85 o 6 -10 1 33.84 37.83 1.71 o -5 -9 1 23.79 20.80 0.78 o -4 -9 1 8.43 7.88 0.80 o -3 -9 1 13.98 14.05 0.74 o -2 -9 1 20.37 20.42 0.93 o -1 -9 1 14.27 12.30 1.21 o 0 -9 1 251.16 258.03 3.85 o 1 -9 1 451.82 460.57 4.42 o 2 -9 1 3.36 3.35 0.71 o 3 -9 1 31.52 31.25 1.18 o 4 -9 1 0.15 0.43 0.51 o 5 -9 1 155.67 151.40 2.78 o 6 -9 1 9.03 11.75 1.28 o 7 -9 1 1.94 1.45 1.39 o -6 -8 1 55.99 61.36 1.31 o -5 -8 1 27.32 23.64 0.78 o -4 -8 1 173.72 174.86 2.35 o -3 -8 1 12.14 13.30 0.82 o -2 -8 1 36.81 34.65 0.95 o -1 -8 1 117.02 131.14 1.78 o 0 -8 1 4.68 4.86 0.74 o 1 -8 1 65.29 67.88 1.66 o 2 -8 1 0.02 0.31 0.51 o 3 -8 1 2.75 2.90 0.55 o 4 -8 1 0.07 -0.11 0.55 o 5 -8 1 60.63 48.95 1.50 o 6 -8 1 305.76 287.36 4.39 o 7 -8 1 218.07 217.37 5.48 o -6 -7 1 16.85 21.69 0.85 o -5 -7 1 63.17 62.23 0.99 o -4 -7 1 0.08 -0.04 0.40 o -3 -7 1 666.28 631.73 4.93 o -2 -7 1 152.58 140.28 1.40 o -1 -7 1 38.15 42.33 1.18 o 0 -7 1 14.42 14.01 1.06 o 1 -7 1 140.10 125.58 1.54 o 2 -7 1 0.19 -0.26 0.36 o 3 -7 1 9.52 10.21 0.76 o 4 -7 1 7.37 6.62 0.85 o 5 -7 1 121.73 119.31 2.14 o 6 -7 1 120.67 119.52 2.14 o 7 -7 1 37.09 38.14 1.43 o 8 -7 1 13.05 17.78 1.07 o -7 -6 1 17.93 21.91 0.93 o -6 -6 1 10.25 8.72 1.15 o -5 -6 1 177.65 172.07 3.20 o -4 -6 1 219.87 199.41 1.81 o -3 -6 1 754.70 740.67 5.28 o -2 -6 1 198.94 202.65 1.89 o -1 -6 1 800.67 877.32 7.63 o 0 -6 1 82.17 87.46 1.23 o 1 -6 1 215.23 216.67 2.04 o 2 -6 1 13.65 11.67 0.51 o 3 -6 1 0.18 0.11 0.30 o 4 -6 1 0.04 0.00 0.43 o 5 -6 1 67.07 65.84 1.50 o 6 -6 1 23.94 24.30 0.51 o 7 -6 1 9.30 10.03 0.53 o 8 -6 1 1.16 0.94 0.43 o -7 -5 1 2.27 1.53 0.70 o -6 -5 1 7.63 6.92 0.57 o -5 -5 1 227.86 211.01 2.08 o -4 -5 1 24.79 24.43 0.95 o -3 -5 1 294.64 311.57 2.38 o -2 -5 1 190.45 200.88 1.80 o -1 -5 1 6.06 6.89 0.67 o 0 -5 1 104.76 96.11 1.49 o 1 -5 1 46.14 41.09 0.82 o 2 -5 1 27.88 30.91 0.96 o 3 -5 1 652.28 720.92 5.77 o 4 -5 1 243.21 255.13 3.00 o 5 -5 1 138.03 143.40 2.03 o 6 -5 1 20.67 20.24 0.57 o 7 -5 1 0.27 0.55 0.31 o 8 -5 1 0.00 -0.13 0.33 o -8 -4 1 45.67 50.72 1.68 o -7 -4 1 1.75 1.47 0.66 o -6 -4 1 150.78 146.79 1.70 o -5 -4 1 109.14 99.10 1.39 o -4 -4 1 3.16 2.71 0.46 o -3 -4 1 349.47 376.66 2.82 o -2 -4 1 275.99 288.09 2.13 o -1 -4 1 272.15 263.69 2.50 o 0 -4 1 1.34 0.52 0.87 o 1 -4 1 34.06 30.40 0.78 o 2 -4 1 273.76 291.60 2.35 o 3 -4 1 228.85 248.58 3.43 o 4 -4 1 73.85 68.91 0.91 o 5 -4 1 43.50 38.98 0.59 o 6 -4 1 239.99 242.53 1.84 o 7 -4 1 6.34 7.47 0.44 o 8 -4 1 14.02 11.65 0.46 o -8 -3 1 16.89 18.73 0.82 o -7 -3 1 42.07 46.61 1.01 o -6 -3 1 196.39 164.67 1.63 o -5 -3 1 24.96 15.21 0.59 o -4 -3 1 2.88 2.45 0.46 o -3 -3 1 542.21 645.86 4.69 o -2 -3 1 461.21 482.50 3.66 o -1 -3 1 13.39 10.85 0.91 o 0 -3 1 221.08 194.07 2.47 o 1 -3 1 3.68 5.93 0.51 o 2 -3 1 1060.59 986.14 7.50 o 3 -3 1 752.63 804.64 8.61 o 4 -3 1 7.20 13.44 0.28 o 5 -3 1 365.21 359.25 2.39 o 6 -3 1 941.95 945.36 6.45 o 7 -3 1 38.66 36.55 0.91 o 8 -3 1 159.51 168.54 1.40 o -8 -2 1 0.59 -0.02 0.67 o -7 -2 1 15.94 16.66 0.61 o -6 -2 1 69.15 57.14 0.80 o -5 -2 1 18.96 13.52 0.54 o -4 -2 1 14.44 16.82 0.63 o -3 -2 1 0.43 0.21 0.34 o -2 -2 1 999.20 954.62 6.24 o -1 -2 1 30.71 26.20 0.91 o 0 -2 1 62.38 63.43 1.71 o 1 -2 1 116.16 109.46 1.23 o 2 -2 1 174.93 166.23 1.93 o 3 -2 1 57.60 50.69 0.61 o 4 -2 1 12.27 11.89 0.27 o 5 -2 1 205.65 204.34 1.66 o 6 -2 1 27.21 26.36 0.57 o 7 -2 1 0.01 0.05 0.17 o 8 -2 1 46.74 59.96 0.76 o -8 -1 1 1.10 1.07 0.85 o -7 -1 1 82.77 84.60 2.03 o -6 -1 1 12.63 14.16 0.46 o -5 -1 1 326.57 321.42 2.10 o -4 -1 1 88.48 97.01 0.73 o -3 -1 1 78.49 85.05 0.69 o -2 -1 1 132.06 133.34 0.95 o -1 -1 1 2941.05 2644.37 22.33 o 1 -1 1 29.43 22.16 0.36 o 2 -1 1 90.81 84.31 0.91 o 3 -1 1 228.24 243.81 1.89 o 4 -1 1 312.53 355.40 2.78 o 5 -1 1 47.97 49.16 0.91 o 6 -1 1 6.91 7.70 0.45 o 7 -1 1 6.30 8.76 0.31 o 8 -1 1 15.17 19.03 0.49 o -8 0 1 22.97 25.00 2.14 o -7 0 1 53.80 49.59 2.35 o -6 0 1 867.83 865.57 11.06 o -5 0 1 870.72 880.13 7.59 o -4 0 1 290.44 301.82 1.78 o -3 0 1 441.16 502.16 2.76 o -2 0 1 1.23 1.36 0.19 o -1 0 1 3795.19 3444.48 44.22 o 1 0 1 3882.55 3637.45 58.25 o 2 0 1 1840.68 1684.89 9.69 o 3 0 1 120.54 110.68 1.02 o 4 0 1 142.77 174.60 2.01 o 5 0 1 413.55 396.53 2.68 o 6 0 1 408.13 420.52 3.46 o 7 0 1 7.83 10.79 0.60 o 8 0 1 3.64 2.68 0.33 o -8 1 1 107.25 124.07 1.92 o -7 1 1 41.34 34.43 0.71 o -6 1 1 122.86 116.44 1.71 o -5 1 1 353.64 336.95 4.60 o -4 1 1 302.21 311.26 2.56 o -3 1 1 908.96 872.86 6.88 o -2 1 1 134.17 130.12 1.82 o 0 1 1 399.88 384.83 3.89 o 1 1 1 116.52 102.97 1.45 o 2 1 1 6.78 4.72 0.28 o 3 1 1 2946.47 2949.01 18.19 o 4 1 1 0.41 1.09 0.23 o 5 1 1 99.86 103.69 0.96 o 6 1 1 39.07 38.44 0.80 o 7 1 1 47.65 37.20 0.69 o 8 1 1 3.00 2.35 0.64 o -8 2 1 64.47 63.54 0.78 o -7 2 1 28.40 30.48 0.57 o -6 2 1 243.12 239.86 6.85 o -5 2 1 1042.83 1042.58 18.18 o -4 2 1 15.40 25.71 1.18 o -3 2 1 150.34 141.15 1.34 o -2 2 1 132.14 133.14 1.93 o -1 2 1 15980.06 17484.56 193.99 o 0 2 1 3882.85 3583.51 25.57 o 1 2 1 2.98 5.12 0.35 o 2 2 1 251.82 241.27 2.54 o 3 2 1 613.23 653.46 3.60 o 4 2 1 74.13 61.41 0.61 o 5 2 1 1301.92 1294.03 8.07 o 6 2 1 533.24 499.33 3.13 o 7 2 1 28.83 25.95 0.85 o 8 2 1 26.11 37.19 1.50 o -8 3 1 12.30 16.79 0.78 o -7 3 1 0.45 0.35 0.18 o -6 3 1 25.25 23.50 0.61 o -5 3 1 31.10 25.66 0.62 o -4 3 1 12.26 10.92 0.45 o -3 3 1 499.08 572.03 6.22 o -2 3 1 4.96 5.34 1.07 o -1 3 1 6.27 3.97 0.55 o 0 3 1 17.12 18.06 0.60 o 1 3 1 144.99 144.36 1.19 o 2 3 1 9.12 14.36 0.51 o 3 3 1 4.60 5.83 0.32 o 4 3 1 274.48 259.01 1.63 o 5 3 1 44.28 44.57 0.80 o 6 3 1 3.48 3.63 0.33 o 7 3 1 64.73 60.97 0.84 o 8 3 1 20.43 26.93 1.50 o -8 4 1 0.84 1.10 0.61 o -7 4 1 18.45 18.80 0.37 o -6 4 1 7.64 7.82 0.52 o -5 4 1 61.42 64.79 0.79 o -4 4 1 86.73 87.90 0.96 o -3 4 1 170.38 192.16 2.35 o -2 4 1 0.00 -0.11 0.32 o -1 4 1 82.78 81.00 0.97 o 0 4 1 920.05 937.15 9.28 o 1 4 1 379.08 394.55 2.55 o 2 4 1 40.59 41.73 0.59 o 3 4 1 2.98 1.57 0.37 o 4 4 1 13.56 11.84 0.79 o 5 4 1 28.18 26.68 0.77 o 6 4 1 26.04 28.51 0.89 o 7 4 1 13.02 11.04 0.51 o -8 5 1 144.91 162.17 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