#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231024.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_2231024_Fobs loop_ _publ_author_name 'Dardouri, Rachida' 'Rodi, Youssef Kandri' 'Ladeira, Sonia' 'Essassi, El Mokhtar' 'Ng, Seik Weng' _publ_section_title ; 1,3-Dibenzyl-5-chloro-1H-benzimidazol-2(3H)-one ; _journal_coeditor_code BT6817 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2136 _journal_volume 67 _journal_year 2011 _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 92.297 _cell_angle_gamma 90.000 _cell_length_a 11.0380 _cell_length_b 9.2863 _cell_length_c 33.2679 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bt6817Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.41 _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 0.00 2.16 1.83 o 3 0 0 2.24 -19.39 12.92 o 4 0 0 36747.52 35806.69 744.35 o 5 0 0 11.10 65.34 31.69 o 6 0 0 18159.77 18829.68 416.64 o 7 0 0 204.54 192.44 39.43 o 8 0 0 955.30 1053.22 71.09 o 9 0 0 18.67 -6.20 40.55 o 10 0 0 572.47 560.64 53.00 o 11 0 0 273.33 407.53 62.48 o 12 0 0 970.31 1332.32 295.08 o 13 0 0 14.25 112.10 102.68 o 2 1 0 7773.00 6688.99 75.82 o 3 1 0 2385.45 2237.27 39.96 o 4 1 0 15708.81 16129.90 186.98 o 5 1 0 306.03 372.10 18.77 o 6 1 0 159.70 218.25 19.97 o 7 1 0 54.42 78.92 17.06 o 8 1 0 2816.36 2602.41 63.97 o 9 1 0 301.26 261.57 32.51 o 10 1 0 40.61 76.54 34.13 o 11 1 0 510.87 489.88 77.72 o 12 1 0 717.82 734.01 123.33 o 13 1 0 272.03 317.36 64.11 o 2 2 0 503.99 370.70 10.86 o 3 2 0 1049.00 938.39 17.81 o 4 2 0 0.88 7.86 12.55 o 5 2 0 3772.59 4075.14 65.49 o 6 2 0 1343.21 1212.21 34.67 o 7 2 0 137.15 157.07 21.22 o 8 2 0 55.19 89.75 22.44 o 9 2 0 823.88 813.28 39.59 o 10 2 0 126.59 186.20 37.04 o 11 2 0 12.45 24.77 34.06 o 12 2 0 475.30 482.21 57.22 o 1 3 0 55.92 32.13 13.14 o 2 3 0 1061.75 930.77 23.03 o 3 3 0 711.36 862.15 21.47 o 4 3 0 199.88 238.32 16.72 o 5 3 0 7302.19 7262.53 93.56 o 6 3 0 926.37 1100.34 33.51 o 7 3 0 191.86 199.68 20.39 o 8 3 0 385.62 358.77 29.38 o 9 3 0 1226.46 1258.50 72.98 o 10 3 0 22.86 3.47 31.45 o 11 3 0 607.42 797.20 63.84 o 12 3 0 506.09 594.18 61.51 o 0 4 0 3.95 14.42 49.80 o 1 4 0 11.17 27.74 28.92 o 2 4 0 3902.28 4064.05 70.07 o 3 4 0 7230.42 6958.84 95.77 o 4 4 0 591.42 624.77 22.95 o 5 4 0 318.80 311.11 27.93 o 6 4 0 473.08 478.30 52.52 o 7 4 0 2640.83 2396.70 53.55 o 8 4 0 191.66 165.03 30.57 o 9 4 0 587.33 697.73 47.42 o 10 4 0 114.88 152.03 43.23 o 11 4 0 169.95 166.74 45.54 o 12 4 0 55.28 -37.08 56.20 o 1 5 0 2937.19 2507.30 74.33 o 2 5 0 233.93 196.67 23.61 o 3 5 0 912.15 944.34 39.65 o 4 5 0 198.75 211.46 17.55 o 5 5 0 2801.10 2648.90 62.95 o 6 5 0 2.51 73.60 23.58 o 7 5 0 299.51 333.97 34.02 o 8 5 0 339.77 316.95 35.90 o 9 5 0 249.85 247.60 45.85 o 10 5 0 78.27 69.37 53.67 o 11 5 0 358.91 342.99 89.26 o 0 6 0 1125.95 1212.40 50.52 o 1 6 0 104.95 90.46 25.74 o 2 6 0 346.89 360.48 28.38 o 3 6 0 6068.83 5958.19 116.53 o 4 6 0 231.32 229.99 18.13 o 5 6 0 254.17 293.37 34.27 o 6 6 0 57.90 61.59 31.89 o 7 6 0 434.03 479.01 48.89 o 8 6 0 573.02 492.97 41.23 o 9 6 0 1815.38 1730.65 140.00 o 10 6 0 270.39 285.44 61.20 o 11 6 0 99.29 142.76 59.97 o 1 7 0 498.92 491.09 41.26 o 2 7 0 12.67 6.73 30.39 o 3 7 0 4.90 8.08 32.99 o 4 7 0 221.17 237.19 63.31 o 5 7 0 64.84 77.83 27.87 o 6 7 0 425.58 396.40 40.54 o 7 7 0 848.10 875.82 56.77 o 8 7 0 0.09 30.46 37.52 o 9 7 0 7.46 -38.55 47.28 o 10 7 0 210.10 237.60 88.69 o 0 8 0 316.80 302.99 39.80 o 1 8 0 17.33 30.53 32.48 o 2 8 0 22.05 -19.37 35.26 o 3 8 0 942.92 850.70 63.21 o 4 8 0 890.69 1055.14 82.48 o 5 8 0 75.61 44.62 48.88 o 6 8 0 710.15 771.18 130.18 o 7 8 0 161.87 84.00 57.28 o 8 8 0 120.35 140.41 61.05 o 9 8 0 38.69 10.80 86.32 o 1 9 0 29.93 -55.50 52.42 o 2 9 0 124.18 196.76 44.15 o 3 9 0 49.25 6.81 47.66 o 4 9 0 773.40 686.68 75.12 o 5 9 0 162.00 68.49 72.70 o 6 9 0 133.74 17.85 53.08 o 7 9 0 12.44 37.49 88.73 o 0 10 0 1239.46 1687.04 195.87 o 1 10 0 14.69 -8.83 59.53 o 2 10 0 160.30 175.95 99.78 o 3 10 0 236.19 148.35 96.56 o 4 10 0 826.74 901.09 156.79 o 5 10 0 2.51 -16.56 54.68 o 1 11 0 146.87 117.52 99.78 o -13 1 1 7.94 25.79 39.68 o -12 1 1 192.72 177.12 36.65 o -11 1 1 45.92 80.49 36.69 o -10 1 1 196.18 281.04 38.17 o -9 1 1 421.72 405.69 35.82 o -8 1 1 349.99 330.26 30.43 o -7 1 1 1127.47 1222.00 49.80 o -6 1 1 1438.13 1606.31 42.91 o -5 1 1 1423.22 1377.04 40.44 o -4 1 1 54.93 41.33 11.52 o -3 1 1 594.78 627.58 16.53 o -2 1 1 13857.99 13909.26 140.00 o 2 1 1 11404.99 11531.65 131.10 o 3 1 1 0.82 3.56 8.30 o 4 1 1 2245.79 2265.07 41.55 o 5 1 1 123.09 186.93 19.70 o 6 1 1 618.22 780.44 29.78 o 7 1 1 244.24 339.46 23.05 o 8 1 1 1617.36 1683.89 49.67 o 9 1 1 233.80 274.99 36.55 o 10 1 1 1322.30 1335.37 63.77 o 11 1 1 146.78 112.19 41.88 o 12 1 1 250.47 330.11 46.27 o 13 1 1 155.22 154.11 45.02 o -12 2 1 96.86 87.38 39.29 o -11 2 1 19.93 41.34 35.51 o -10 2 1 854.44 946.96 59.64 o -9 2 1 1753.61 1761.65 63.27 o -8 2 1 7.00 15.00 18.31 o -7 2 1 1015.07 918.86 33.42 o -6 2 1 215.55 302.62 18.95 o -5 2 1 1042.66 1101.33 30.36 o -4 2 1 918.29 952.42 22.81 o -3 2 1 39.92 37.08 7.58 o -2 2 1 3961.21 3813.94 43.63 o -1 2 1 880.66 726.15 19.58 o 2 2 1 11.92 24.60 6.76 o 3 2 1 16218.91 17197.96 172.28 o 4 2 1 67.54 32.76 13.08 o 5 2 1 7097.62 7304.49 103.45 o 6 2 1 15.64 30.46 15.48 o 7 2 1 102.12 111.07 17.15 o 8 2 1 965.86 1022.90 35.91 o 9 2 1 446.82 467.33 33.54 o 10 2 1 348.14 333.16 41.29 o 11 2 1 525.92 495.46 47.51 o 12 2 1 21.81 -43.94 45.82 o -12 3 1 4.31 41.95 42.67 o -11 3 1 875.83 791.60 64.49 o -10 3 1 11.97 65.77 32.66 o -9 3 1 405.27 402.60 32.57 o -8 3 1 2144.49 2204.17 56.91 o -7 3 1 132.79 117.22 18.70 o -6 3 1 202.69 169.90 18.21 o -5 3 1 1719.50 1663.25 33.81 o -4 3 1 0.48 -3.03 15.20 o -3 3 1 2316.30 2112.72 32.60 o -2 3 1 95.64 121.59 11.52 o -1 3 1 198.30 165.41 15.95 o 0 3 1 7019.92 6850.72 128.28 o 1 3 1 1680.92 1628.73 40.21 o 2 3 1 2305.06 2303.01 39.92 o 3 3 1 22376.26 21999.24 236.61 o 4 3 1 4565.19 4650.11 65.81 o 5 3 1 3637.62 4328.61 62.06 o 6 3 1 109.78 171.82 18.27 o 7 3 1 2250.23 2209.48 48.93 o 8 3 1 5.49 36.79 22.74 o 9 3 1 40.30 83.83 26.06 o 10 3 1 0.07 10.21 34.06 o 11 3 1 281.73 201.55 47.40 o 12 3 1 2.68 112.76 77.87 o -12 4 1 203.61 131.92 97.41 o -11 4 1 62.36 75.29 40.46 o -10 4 1 59.90 99.05 39.65 o -9 4 1 3.32 -5.54 35.41 o -8 4 1 482.71 460.28 30.67 o -7 4 1 29.56 45.32 18.87 o -6 4 1 535.50 581.71 33.52 o -5 4 1 703.33 675.19 36.39 o -4 4 1 44.78 54.15 13.50 o -3 4 1 679.61 676.60 25.44 o -2 4 1 395.96 400.49 21.39 o -1 4 1 1.33 29.62 23.49 o 0 4 1 41.78 37.64 37.36 o 1 4 1 2726.39 2997.16 78.80 o 2 4 1 946.89 908.07 31.81 o 3 4 1 2589.21 2353.65 44.90 o 4 4 1 135.77 139.82 16.16 o 5 4 1 2215.58 2117.60 73.29 o 6 4 1 15.42 6.39 21.02 o 7 4 1 583.40 546.23 38.77 o 8 4 1 91.33 68.14 27.42 o 9 4 1 26.67 22.23 28.59 o 10 4 1 6.15 26.94 38.62 o 11 4 1 18.05 53.19 42.11 o 12 4 1 16.42 57.98 54.81 o -11 5 1 0.52 -30.64 111.64 o -10 5 1 0.47 -22.29 37.52 o -9 5 1 278.88 294.04 37.83 o -8 5 1 141.88 154.85 31.31 o -7 5 1 8.85 43.85 26.28 o -6 5 1 1088.81 1185.90 46.75 o -5 5 1 1.21 7.82 18.71 o -4 5 1 41.77 40.04 16.69 o -3 5 1 17.62 34.26 19.74 o -2 5 1 475.74 520.52 44.56 o -1 5 1 147.09 204.53 29.17 o 0 5 1 94.60 142.10 43.75 o 1 5 1 3331.34 3574.03 92.50 o 2 5 1 2097.36 2397.87 60.45 o 3 5 1 607.69 652.60 34.96 o 4 5 1 217.17 198.95 17.51 o 5 5 1 346.56 380.11 34.46 o 6 5 1 200.31 201.04 28.07 o 7 5 1 940.69 914.13 46.40 o 8 5 1 1679.05 1498.65 62.91 o 9 5 1 18.73 -42.20 29.29 o 10 5 1 29.96 79.67 46.10 o 11 5 1 4.16 10.29 53.99 o -11 6 1 236.02 229.60 63.85 o -10 6 1 323.39 336.35 78.25 o -9 6 1 130.07 167.86 43.52 o -8 6 1 1172.06 1077.02 85.62 o -7 6 1 447.23 478.36 36.89 o -6 6 1 172.87 159.69 59.37 o -5 6 1 371.02 458.53 36.95 o -4 6 1 1107.66 1113.48 43.18 o -3 6 1 424.12 360.46 29.26 o -2 6 1 220.24 242.23 25.39 o -1 6 1 570.58 587.30 30.90 o 0 6 1 85.23 69.12 15.52 o 1 6 1 1377.53 1430.89 86.78 o 2 6 1 116.84 195.65 37.22 o 3 6 1 37.01 65.65 23.29 o 4 6 1 553.81 595.49 26.91 o 5 6 1 4.80 12.88 26.89 o 6 6 1 441.30 411.48 41.33 o 7 6 1 34.65 78.93 28.12 o 8 6 1 0.17 -11.57 27.67 o 9 6 1 191.51 174.61 43.14 o 10 6 1 57.84 55.16 50.90 o -10 7 1 69.85 218.73 87.64 o -9 7 1 51.48 -5.41 52.90 o -8 7 1 379.00 406.49 48.52 o -7 7 1 398.54 359.05 53.67 o -6 7 1 234.13 319.81 38.99 o -5 7 1 363.09 367.83 44.11 o -4 7 1 304.79 312.66 44.78 o -3 7 1 789.73 862.46 59.23 o -2 7 1 453.11 434.06 43.98 o -1 7 1 491.22 562.21 42.54 o 0 7 1 3662.21 3633.56 77.23 o 1 7 1 117.92 98.06 30.79 o 2 7 1 3.78 78.31 32.71 o 3 7 1 1525.46 1575.67 88.63 o 4 7 1 1037.68 1142.35 81.24 o 5 7 1 30.41 -34.82 32.15 o 6 7 1 502.24 513.30 68.82 o 7 7 1 43.68 88.32 46.32 o 8 7 1 101.25 129.49 58.88 o 9 7 1 261.35 115.49 57.18 o 10 7 1 34.33 45.91 80.91 o -9 8 1 64.16 48.03 59.81 o -8 8 1 39.20 146.01 60.38 o -7 8 1 132.23 154.76 125.35 o -6 8 1 16.64 33.80 52.45 o -5 8 1 4.56 -34.83 47.18 o -4 8 1 153.48 276.19 57.17 o -3 8 1 175.52 128.17 42.35 o -2 8 1 944.24 824.78 87.70 o -1 8 1 990.68 982.45 59.19 o 0 8 1 37.68 39.28 23.12 o 1 8 1 0.04 15.54 33.36 o 2 8 1 1146.02 1300.03 71.65 o 3 8 1 1180.41 1194.59 82.79 o 4 8 1 890.62 883.63 77.81 o 5 8 1 75.81 103.78 50.47 o 6 8 1 59.86 24.85 48.96 o 7 8 1 34.90 60.84 56.64 o 8 8 1 677.13 660.84 82.31 o 9 8 1 79.12 20.44 61.04 o -7 9 1 28.64 10.80 62.93 o -6 9 1 38.16 21.09 52.97 o -5 9 1 309.91 130.18 57.03 o -4 9 1 38.50 -21.99 48.83 o -3 9 1 69.11 103.28 53.65 o -2 9 1 655.95 712.62 59.56 o -1 9 1 35.53 13.69 56.10 o 0 9 1 118.72 84.42 59.44 o 1 9 1 251.49 316.83 121.41 o 2 9 1 282.69 175.26 51.02 o 3 9 1 108.36 111.43 51.20 o 4 9 1 391.61 401.62 63.93 o 5 9 1 8.37 57.78 62.32 o 6 9 1 235.63 283.80 103.77 o 7 9 1 124.94 105.92 61.08 o -5 10 1 63.36 28.57 56.11 o -4 10 1 44.58 23.24 96.65 o -3 10 1 62.49 10.91 87.55 o -2 10 1 87.95 53.62 63.73 o -1 10 1 782.16 623.18 116.10 o 0 10 1 180.43 153.14 130.80 o 1 10 1 27.37 100.07 91.15 o 2 10 1 198.70 208.48 103.58 o 3 10 1 99.10 240.92 106.99 o 4 10 1 18.88 -111.64 80.43 o 5 10 1 500.69 468.93 76.07 o 0 11 1 36.52 181.45 106.23 o 1 11 1 85.93 12.81 96.18 o -13 0 2 131.80 -0.85 81.76 o -12 0 2 224.89 269.70 51.16 o -11 0 2 111.93 153.44 44.13 o -10 0 2 158.06 149.54 53.51 o -9 0 2 82.29 17.69 42.39 o -8 0 2 886.62 953.03 72.99 o -7 0 2 4361.08 4343.78 184.49 o -6 0 2 101.16 210.17 38.02 o -5 0 2 6.21 -28.03 28.93 o -4 0 2 157.55 151.30 29.59 o -3 0 2 11135.95 11293.42 246.48 o 4 0 2 473.89 421.06 92.43 o 5 0 2 835.04 844.51 53.71 o 6 0 2 296.64 225.79 40.34 o 7 0 2 5634.12 5945.93 162.77 o 8 0 2 356.54 413.34 29.81 o 9 0 2 65.04 93.36 41.78 o 10 0 2 997.85 970.45 80.48 o 11 0 2 665.42 589.39 71.02 o 12 0 2 1062.37 994.68 89.34 o 13 0 2 1.02 6.77 56.80 o -13 1 2 0.23 102.13 41.04 o -12 1 2 48.12 179.86 40.99 o -11 1 2 162.28 176.79 34.71 o -10 1 2 7237.22 7004.39 127.83 o -9 1 2 92.77 98.48 40.26 o -8 1 2 58.88 77.25 27.72 o -7 1 2 3.20 19.59 23.39 o -6 1 2 3.28 63.93 16.33 o -5 1 2 1879.38 1917.55 45.91 o -4 1 2 2054.02 2064.57 50.16 o -3 1 2 2069.27 1828.94 28.14 o -2 1 2 2850.13 2806.72 36.23 o 1 1 2 8288.49 4180.89 128.52 o 2 1 2 143.80 13.37 6.23 o 3 1 2 8.33 36.01 10.70 o 4 1 2 210.89 189.52 20.36 o 5 1 2 559.72 645.13 29.83 o 6 1 2 208.09 332.58 25.29 o 7 1 2 1014.27 1125.06 40.63 o 8 1 2 836.03 956.51 40.15 o 9 1 2 184.85 191.43 25.67 o 10 1 2 207.00 288.83 63.10 o 11 1 2 88.63 69.21 35.96 o 12 1 2 347.88 319.83 49.60 o 13 1 2 988.38 981.02 67.04 o -12 2 2 610.54 608.53 53.23 o -11 2 2 152.39 122.79 51.85 o -10 2 2 763.49 775.95 51.11 o -9 2 2 4.89 1.58 26.15 o -8 2 2 1602.94 1576.04 42.91 o -7 2 2 1053.92 1018.28 35.00 o -6 2 2 703.76 783.00 26.16 o -5 2 2 896.61 1004.77 29.36 o -4 2 2 14296.73 14743.58 153.04 o -3 2 2 1091.73 1067.19 18.49 o -2 2 2 43.71 9.82 5.75 o -1 2 2 4894.92 4586.34 67.80 o 0 2 2 2259.30 1048.73 157.31 o 2 2 2 15794.60 15365.90 176.27 o 3 2 2 730.53 780.32 17.91 o 4 2 2 827.52 988.15 35.61 o 5 2 2 1871.46 1856.10 44.19 o 6 2 2 29.72 54.18 16.47 o 7 2 2 342.91 289.20 21.83 o 8 2 2 1421.31 1341.97 40.92 o 9 2 2 290.09 341.53 36.72 o 10 2 2 408.44 374.88 41.88 o 11 2 2 30.34 -1.18 41.50 o 12 2 2 14.66 -27.84 34.77 o -12 3 2 93.00 112.62 46.63 o -11 3 2 405.13 444.74 52.84 o -10 3 2 137.58 131.27 33.84 o -9 3 2 628.31 737.86 38.13 o -8 3 2 644.54 607.52 33.82 o -7 3 2 2023.01 1859.38 52.96 o -6 3 2 1219.01 1212.48 34.37 o -5 3 2 2875.94 3263.82 47.83 o -4 3 2 499.89 574.66 24.00 o -3 3 2 4503.21 3977.87 49.67 o -2 3 2 352.91 322.57 14.05 o -1 3 2 3485.03 3350.52 55.29 o 0 3 2 10.71 30.75 17.52 o 1 3 2 4734.34 4953.55 66.92 o 2 3 2 150.49 296.57 17.47 o 3 3 2 767.04 650.56 20.80 o 4 3 2 5.79 31.23 14.83 o 5 3 2 441.12 427.95 19.50 o 6 3 2 211.43 203.78 19.31 o 7 3 2 17.04 8.47 17.14 o 8 3 2 100.08 61.47 24.19 o 9 3 2 32.53 48.92 25.76 o 10 3 2 95.41 43.39 32.80 o 11 3 2 85.23 106.14 113.96 o 12 3 2 0.79 -63.68 72.37 o -12 4 2 0.11 2.51 57.98 o -11 4 2 816.70 894.79 79.69 o -10 4 2 325.58 321.17 47.36 o -9 4 2 429.50 435.68 39.51 o -8 4 2 22.33 51.32 37.57 o -7 4 2 541.59 552.39 28.27 o -6 4 2 233.01 256.01 29.48 o -5 4 2 2476.53 2237.77 58.99 o -4 4 2 17.05 11.16 14.00 o -3 4 2 462.01 620.79 22.12 o -2 4 2 8.12 22.33 15.23 o -1 4 2 2685.68 2425.07 56.57 o 0 4 2 1500.64 1397.52 44.19 o 1 4 2 2380.01 2161.65 83.27 o 2 4 2 3431.78 3388.61 62.98 o 3 4 2 2939.06 3201.13 55.93 o 4 4 2 180.78 128.48 17.34 o 5 4 2 1338.77 1317.01 45.40 o 6 4 2 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