#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:20:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181160 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/39/2223957.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_2223957_Fobs loop_ _publ_author_name 'Manjare, Sudesh T.' 'Butcher, Ray J.' 'Goel, Nidhi' 'Singh, Udai P.' 'Singh, Harkesh B.' _publ_section_title ; 1-(2-Bromobenzyl)-3-isopropylbenzimidazolin-2-one ; _journal_coeditor_code OM2287 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2836 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.763 _cell_angle_gamma 90.000 _cell_length_a 12.1417 _cell_length_b 10.1146 _cell_length_c 12.2008 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7431 _cod_data_source_file om2287Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' stm370a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.62 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 28802.02 28516.99 1213.97 o 4 0 0 1111.14 1132.58 15.25 o 6 0 0 2835.41 3507.52 76.68 o 8 0 0 442.60 378.94 26.59 o 10 0 0 1393.51 1324.24 30.60 o 12 0 0 2357.41 2340.80 122.51 o 14 0 0 2485.57 2509.36 135.08 o 16 0 0 2408.83 2264.76 146.74 o 2 1 0 8553.22 9268.53 133.13 o 3 1 0 13816.44 13074.86 641.44 o 4 1 0 147.50 117.59 8.65 o 5 1 0 4087.00 4140.29 140.19 o 6 1 0 1091.86 1038.19 11.78 o 7 1 0 1245.94 1441.16 21.51 o 8 1 0 3252.10 3433.53 43.13 o 9 1 0 3254.71 3234.02 44.70 o 10 1 0 308.41 348.79 12.24 o 11 1 0 8386.52 7708.64 251.24 o 12 1 0 7.99 14.00 12.12 o 13 1 0 1861.57 1845.99 39.13 o 14 1 0 10.97 13.84 20.24 o 15 1 0 944.81 1039.88 76.82 o 16 1 0 352.89 326.67 54.79 o 0 2 0 12588.42 13878.67 219.50 o 1 2 0 533.22 588.54 29.80 o 2 2 0 711.60 749.69 12.66 o 3 2 0 7094.49 7794.52 113.68 o 4 2 0 1183.10 1236.27 22.10 o 5 2 0 8823.24 9628.28 95.40 o 6 2 0 493.47 592.64 10.48 o 7 2 0 4641.59 5136.54 67.37 o 8 2 0 25.40 22.30 4.52 o 9 2 0 2466.61 2464.19 46.31 o 10 2 0 9.99 8.02 5.81 o 11 2 0 586.96 619.49 22.33 o 12 2 0 421.40 422.50 25.53 o 13 2 0 176.02 98.19 26.13 o 14 2 0 1109.12 1142.17 69.41 o 15 2 0 127.10 93.63 39.95 o 16 2 0 291.87 292.44 69.71 o 1 3 0 1518.87 1503.00 20.75 o 2 3 0 2140.28 1999.34 133.32 o 3 3 0 246.61 289.10 9.39 o 4 3 0 6869.44 7296.68 97.94 o 5 3 0 348.96 412.78 8.30 o 6 3 0 8978.75 9115.92 243.64 o 7 3 0 9.32 6.65 5.62 o 8 3 0 5912.84 6306.20 61.22 o 9 3 0 21.90 37.77 8.69 o 10 3 0 546.00 464.82 47.25 o 11 3 0 17.99 14.07 13.83 o 12 3 0 275.91 252.53 22.71 o 13 3 0 1.80 9.24 21.06 o 14 3 0 37.07 60.02 33.89 o 15 3 0 13.95 2.25 35.22 o 0 4 0 3085.03 3206.79 85.59 o 1 4 0 12.36 12.53 2.58 o 2 4 0 712.42 719.02 8.29 o 3 4 0 3384.36 3550.33 78.13 o 4 4 0 1045.99 1093.83 20.54 o 5 4 0 5759.58 5863.95 65.09 o 6 4 0 4.23 6.58 4.54 o 7 4 0 4091.90 4050.74 95.09 o 8 4 0 5.32 9.06 7.35 o 9 4 0 3287.63 3424.92 50.56 o 10 4 0 13.80 14.86 10.81 o 11 4 0 2479.53 2521.56 58.26 o 12 4 0 560.03 564.08 35.55 o 13 4 0 30.00 26.34 21.89 o 14 4 0 264.47 256.50 43.90 o 15 4 0 873.46 926.25 70.84 o 1 5 0 2206.78 2139.75 24.08 o 2 5 0 808.54 987.08 12.39 o 3 5 0 6475.24 6919.06 81.00 o 4 5 0 1540.57 1520.27 33.23 o 5 5 0 984.99 905.54 26.31 o 6 5 0 1222.20 1128.99 20.16 o 7 5 0 1458.90 1529.34 29.68 o 8 5 0 3042.93 3034.28 89.49 o 9 5 0 101.80 94.45 11.03 o 10 5 0 539.95 598.21 24.97 o 11 5 0 454.56 468.47 31.39 o 12 5 0 3.24 15.86 20.31 o 13 5 0 1222.40 1179.03 49.82 o 14 5 0 5.60 20.91 31.60 o 15 5 0 321.10 346.30 71.61 o 0 6 0 6380.04 6100.62 199.90 o 1 6 0 581.72 613.70 10.43 o 2 6 0 1215.44 1181.38 15.30 o 3 6 0 512.43 658.64 11.74 o 4 6 0 1596.53 1656.41 19.84 o 5 6 0 46.53 36.81 5.44 o 6 6 0 558.22 550.15 13.51 o 7 6 0 992.30 973.92 16.17 o 8 6 0 202.87 198.04 10.97 o 9 6 0 175.13 188.03 18.57 o 10 6 0 1868.84 1884.74 44.01 o 11 6 0 271.96 246.10 24.95 o 12 6 0 3666.95 3480.08 71.42 o 13 6 0 100.15 126.85 26.97 o 14 6 0 1530.25 1472.09 72.88 o 1 7 0 5963.68 6251.13 84.82 o 2 7 0 115.66 110.14 7.59 o 3 7 0 3279.47 3612.44 34.39 o 4 7 0 8.69 8.91 6.65 o 5 7 0 1320.07 1309.94 18.29 o 6 7 0 1604.02 1493.43 53.35 o 7 7 0 61.14 71.55 16.51 o 8 7 0 901.47 768.41 36.34 o 9 7 0 441.43 445.74 22.14 o 10 7 0 7.85 4.68 14.87 o 11 7 0 1685.39 1626.91 51.57 o 12 7 0 51.52 8.27 39.20 o 13 7 0 1031.98 972.93 81.36 o 0 8 0 1005.61 949.83 40.05 o 1 8 0 84.56 97.98 6.75 o 2 8 0 575.01 588.45 17.93 o 3 8 0 1637.21 1703.53 24.75 o 4 8 0 4.63 -2.49 7.82 o 5 8 0 1358.65 1421.62 21.72 o 6 8 0 422.30 431.53 15.92 o 7 8 0 175.57 174.04 25.72 o 8 8 0 338.62 351.21 36.89 o 9 8 0 1436.36 1439.81 63.80 o 10 8 0 667.88 646.73 49.21 o 11 8 0 1285.11 1270.06 84.56 o 12 8 0 1016.48 971.06 81.37 o 13 8 0 12.40 2.46 42.40 o 1 9 0 10.98 0.35 9.03 o 2 9 0 310.15 336.27 20.38 o 3 9 0 129.15 158.33 16.04 o 4 9 0 961.43 987.24 28.43 o 5 9 0 19.64 13.66 14.94 o 6 9 0 2714.23 2877.58 87.25 o 7 9 0 21.84 -4.14 23.47 o 8 9 0 2827.71 2735.39 81.60 o 9 9 0 44.14 38.86 30.01 o 10 9 0 420.63 488.21 47.86 o 11 9 0 192.00 205.27 51.51 o 12 9 0 448.18 462.80 66.64 o 0 10 0 2139.06 2213.72 100.85 o 1 10 0 69.17 69.00 12.66 o 2 10 0 253.56 265.06 20.33 o 3 10 0 1020.36 1062.02 69.39 o 4 10 0 184.50 227.40 60.32 o 5 10 0 2156.66 2283.80 176.59 o 6 10 0 96.55 91.77 22.42 o 7 10 0 685.52 728.63 92.29 o 8 10 0 107.08 114.76 40.71 o 9 10 0 376.00 315.44 77.65 o 10 10 0 129.65 121.88 73.73 o 1 11 0 301.81 298.90 38.43 o 2 11 0 149.83 133.42 17.86 o 3 11 0 691.14 709.58 49.15 o 4 11 0 1134.73 1127.53 56.25 o 5 11 0 499.86 493.37 41.45 o 6 11 0 292.81 306.98 70.33 o 7 11 0 52.85 27.33 60.01 o 8 11 0 96.93 24.44 64.55 o 9 11 0 30.71 41.45 68.99 o 0 12 0 1013.06 1080.67 91.67 o 1 12 0 117.76 99.29 35.59 o 2 12 0 301.58 325.76 42.84 o 3 12 0 49.15 63.58 32.20 o 4 12 0 10.93 14.24 28.49 o 5 12 0 12.90 -34.03 54.55 o 6 12 0 147.23 144.47 69.71 o 7 12 0 8.91 14.54 60.63 o 1 13 0 568.00 625.98 55.95 o 2 13 0 45.43 65.87 37.26 o 3 13 0 337.66 374.33 47.29 o 4 13 0 69.58 68.57 64.35 o -15 0 1 192.25 181.59 63.62 o -13 0 1 1134.13 1100.99 56.65 o -11 0 1 1658.66 1608.97 46.08 o -9 0 1 2813.12 3197.88 72.16 o -7 0 1 7922.32 8086.79 130.97 o -5 0 1 7588.41 7800.32 161.74 o -3 0 1 7942.17 8011.33 124.88 o 3 0 1 1882.32 2000.03 35.48 o 5 0 1 20882.12 24032.44 301.11 o 7 0 1 12984.50 13880.63 265.26 o 9 0 1 4713.81 5078.91 107.31 o 11 0 1 1056.78 1050.91 43.58 o 13 0 1 39.12 31.63 24.70 o 15 0 1 880.94 980.54 101.98 o -16 1 1 252.25 263.97 52.95 o -15 1 1 513.91 533.09 57.61 o -14 1 1 223.28 245.98 28.83 o -13 1 1 1583.29 1536.80 49.54 o -12 1 1 337.57 323.38 19.09 o -11 1 1 997.16 1015.92 17.94 o -10 1 1 1730.92 1811.66 29.09 o -9 1 1 119.69 119.40 6.85 o -8 1 1 3291.89 3433.38 33.87 o -7 1 1 23.30 35.46 5.02 o -6 1 1 383.32 258.17 7.15 o -5 1 1 1078.55 1120.83 41.97 o -4 1 1 7408.24 7477.45 156.79 o -3 1 1 627.93 626.43 17.37 o -2 1 1 159.08 166.82 8.22 o -1 1 1 37.55 14.61 4.23 o 1 1 1 32.05 25.13 4.00 o 2 1 1 647.85 720.56 14.17 o 3 1 1 692.78 674.16 36.73 o 4 1 1 18001.57 16199.90 1403.17 o 5 1 1 205.71 257.34 9.78 o 6 1 1 3605.00 3793.66 69.94 o 7 1 1 1257.69 1491.97 26.15 o 8 1 1 3360.14 3409.40 44.17 o 9 1 1 230.95 239.19 9.60 o 10 1 1 981.65 1047.17 20.96 o 11 1 1 815.11 808.61 21.63 o 12 1 1 440.06 370.89 22.26 o 13 1 1 955.82 922.74 32.37 o 14 1 1 1.97 15.04 19.08 o 15 1 1 559.18 509.09 56.76 o 16 1 1 1062.30 961.88 104.97 o -16 2 1 1534.98 1615.64 122.09 o -15 2 1 295.27 316.35 49.70 o -14 2 1 1427.33 1398.15 76.26 o -13 2 1 39.57 45.46 24.45 o -12 2 1 966.27 1061.61 28.37 o -11 2 1 669.41 696.34 17.46 o -10 2 1 701.06 691.11 31.36 o -9 2 1 1579.06 1662.20 72.45 o -8 2 1 349.43 244.50 31.36 o -7 2 1 2890.72 2638.91 132.10 o -6 2 1 406.43 424.24 15.37 o -5 2 1 2817.13 3074.34 48.11 o -4 2 1 2203.05 2352.33 32.44 o -3 2 1 2000.93 2162.13 22.48 o -2 2 1 12970.03 13849.95 175.32 o -1 2 1 2491.17 2257.03 114.61 o 0 2 1 8958.10 8651.51 275.73 o 1 2 1 2328.39 2311.26 98.09 o 2 2 1 3337.10 3485.28 49.76 o 3 2 1 16.33 20.93 3.14 o 4 2 1 10571.76 12126.02 111.93 o 5 2 1 308.43 301.56 6.67 o 6 2 1 775.93 920.13 11.82 o 7 2 1 1253.65 1150.34 56.63 o 8 2 1 702.44 757.60 14.96 o 9 2 1 1213.21 1307.60 23.94 o 10 2 1 1967.86 2015.63 32.05 o 11 2 1 688.66 684.86 29.69 o 12 2 1 1414.52 1384.98 43.62 o 13 2 1 19.31 14.53 23.56 o 14 2 1 520.02 504.87 53.66 o 15 2 1 233.93 224.39 46.19 o -15 3 1 1283.55 1262.56 79.40 o -14 3 1 1.76 14.42 32.50 o -13 3 1 4876.04 4804.93 85.04 o -12 3 1 61.16 40.37 19.88 o -11 3 1 4304.74 4368.76 61.42 o -10 3 1 3.26 1.47 6.94 o -9 3 1 806.23 790.33 20.81 o -8 3 1 94.64 98.34 6.72 o -7 3 1 1083.94 1164.07 30.79 o -6 3 1 103.67 146.75 7.43 o -5 3 1 118.84 190.05 7.05 o -4 3 1 2.21 5.83 3.35 o -3 3 1 226.92 183.87 5.10 o -2 3 1 232.87 229.67 9.68 o -1 3 1 9938.80 10229.24 146.44 o 0 3 1 1240.63 1246.01 41.74 o 1 3 1 15790.24 17156.18 174.93 o 2 3 1 1.49 1.64 3.78 o 3 3 1 6064.82 6627.47 81.74 o 4 3 1 32.26 38.75 4.13 o 5 3 1 14.77 13.92 3.89 o 6 3 1 129.40 138.85 7.25 o 7 3 1 131.97 173.01 8.62 o 8 3 1 683.43 723.31 17.36 o 9 3 1 314.30 322.27 18.22 o 10 3 1 1107.06 1098.61 30.39 o 11 3 1 3331.41 3528.43 78.62 o 12 3 1 412.51 387.12 25.99 o 13 3 1 2377.23 2332.45 70.45 o 14 3 1 11.29 22.07 32.74 o 15 3 1 2293.88 2440.62 99.04 o -15 4 1 19.97 -11.24 32.58 o -14 4 1 669.73 623.16 58.21 o -13 4 1 97.24 117.07 25.45 o -12 4 1 1780.22 1784.87 53.85 o -11 4 1 62.85 96.86 20.52 o -10 4 1 3785.57 3849.63 113.74 o -9 4 1 487.55 537.79 18.12 o -8 4 1 1800.94 1732.16 59.99 o -7 4 1 2218.53 2178.63 32.84 o -6 4 1 1470.92 1670.86 26.09 o -5 4 1 1211.93 1142.14 18.07 o -4 4 1 5676.28 5834.17 93.06 o -3 4 1 2087.77 1914.83 102.77 o -2 4 1 5875.96 5951.01 62.08 o -1 4 1 415.19 441.59 6.67 o 0 4 1 6343.78 6503.67 69.74 o 1 4 1 38.09 45.89 2.65 o 2 4 1 1800.39 1915.59 22.47 o 3 4 1 2602.33 2893.11 32.97 o 4 4 1 7513.64 8322.72 115.94 o 5 4 1 1234.84 1301.36 24.36 o 6 4 1 1315.11 1383.07 30.05 o 7 4 1 2103.36 2162.93 25.04 o 8 4 1 280.65 304.98 12.98 o 9 4 1 2268.42 2374.49 35.57 o 10 4 1 1243.11 1290.01 28.80 o 11 4 1 71.13 93.76 18.42 o 12 4 1 1015.32 996.65 37.93 o 13 4 1 50.93 60.82 23.37 o 14 4 1 618.42 610.85 55.80 o 15 4 1 23.46 10.03 35.45 o -15 5 1 325.51 284.82 48.14 o -14 5 1 30.85 35.53 33.34 o -13 5 1 749.95 780.13 42.54 o -12 5 1 200.44 189.72 26.38 o -11 5 1 282.98 306.63 27.16 o -10 5 1 733.63 750.66 27.40 o -9 5 1 324.52 329.53 14.54 o -8 5 1 8010.55 7844.65 172.68 o -7 5 1 109.07 120.90 9.86 o -6 5 1 2411.43 2289.77 48.48 o -5 5 1 160.63 180.12 7.04 o -4 5 1 1210.94 975.51 51.09 o -3 5 1 3085.96 3205.49 30.59 o -2 5 1 3646.16 4052.81 43.46 o -1 5 1 2431.74 2490.31 47.04 o 0 5 1 30.22 29.26 2.69 o 1 5 1 2573.34 2749.29 36.18 o 2 5 1 2489.72 2740.78 29.44 o 3 5 1 531.24 554.66 15.62 o 4 5 1 7246.66 7729.66 55.03 o 5 5 1 731.65 832.09 21.51 o 6 5 1 3843.80 3985.53 62.88 o 7 5 1 443.09 480.47 13.37 o 8 5 1 5526.79 5798.43 99.78 o 9 5 1 66.00 68.50 10.05 o 10 5 1 1561.02 1565.23 44.94 o 11 5 1 483.49 492.88 29.07 o 12 5 1 172.38 184.64 23.13 o 13 5 1 869.28 849.87 43.95 o 14 5 1 23.01 25.67 32.33 o -14 6 1 16.47 5.79 27.87 o -13 6 1 213.01 210.57 29.47 o -12 6 1 96.45 108.58 23.68 o -11 6 1 492.70 520.69 33.42 o -10 6 1 214.10 182.67 20.45 o -9 6 1 1089.89 1027.76 38.93 o -8 6 1 258.59 266.90 12.09 o -7 6 1 5343.47 5099.61 120.87 o -6 6 1 342.83 338.53 10.75 o -5 6 1 7046.56 6500.25 333.88 o -4 6 1 284.59 325.81 9.12 o -3 6 1 3695.08 4042.67 40.22 o -2 6 1 6.58 7.54 5.22 o -1 6 1 135.39 143.33 5.23 o 0 6 1 6.55 7.04 2.64 o 1 6 1 236.90 235.52 6.34 o 2 6 1 363.65 411.43 10.40 o 3 6 1 5053.66 5603.77 53.78 o 4 6 1 10.51 13.04 5.38 o 5 6 1 2660.42 2707.53 51.30 o 6 6 1 191.30 199.79 16.31 o 7 6 1 1538.83 1576.44 38.66 o 8 6 1 1320.87 1373.49 23.57 o 9 6 1 2951.86 3013.61 50.84 o 10 6 1 3.10 0.05 14.86 o 11 6 1 511.01 498.65 32.18 o 12 6 1 0.18 -9.22 20.03 o 13 6 1 19.87 18.69 22.90 o 14 6 1 0.94 0.00 63.93 o -13 7 1 769.26 777.83 73.64 o -12 7 1 19.82 10.34 22.47 o -11 7 1 143.91 130.41 24.47 o -10 7 1 758.06 710.32 27.23 o -9 7 1 1076.03 990.45 31.86 o -8 7 1 6562.31 5947.14 167.55 o -7 7 1 21.10 20.62 6.97 o -6 7 1 3624.16 3233.84 199.42 o -5 7 1 341.47 327.24 10.52 o -4 7 1 1460.81 1462.79 21.28 o -3 7 1 59.44 63.29 7.89 o -2 7 1 1079.33 1169.17 17.68 o -1 7 1 2336.39 2482.23 37.28 o 0 7 1 120.14 122.16 8.91 o 1 7 1 3129.31 3236.44 60.09 o 2 7 1 363.71 353.15 11.08 o 3 7 1 1183.20 1254.76 18.98 o 4 7 1 1439.55 1466.12 19.34 o 5 7 1 12.26 6.96 11.73 o 6 7 1 2264.89 2278.20 44.83 o 7 7 1 0.10 -6.02 15.85 o 8 7 1 2801.91 2801.07 76.07 o 9 7 1 10.79 5.97 20.32 o 10 7 1 297.90 299.46 22.97 o 11 7 1 392.79 439.15 54.34 o 12 7 1 125.35 132.52 44.05 o 13 7 1 225.65 194.15 59.55 o -13 8 1 10.49 36.90 45.06 o -12 8 1 940.14 898.83 76.25 o -11 8 1 83.99 47.77 41.70 o -10 8 1 1189.25 1167.58 61.85 o -9 8 1 123.72 137.73 19.47 o -8 8 1 394.55 390.38 19.56 o -7 8 1 20.82 11.53 9.21 o -6 8 1 184.41 191.66 13.90 o -5 8 1 806.61 812.61 21.01 o -4 8 1 2051.35 2136.24 29.37 o -3 8 1 1583.80 1633.13 26.41 o -2 8 1 2364.25 2401.84 40.71 o -1 8 1 230.92 261.86 10.61 o 0 8 1 2092.03 1975.82 64.17 o 1 8 1 1.24 2.15 8.01 o 2 8 1 1275.71 1318.10 21.54 o 3 8 1 611.94 651.75 17.13 o 4 8 1 493.77 530.45 15.59 o 5 8 1 962.60 979.69 19.73 o 6 8 1 26.73 46.57 17.34 o 7 8 1 818.87 820.57 47.13 o 8 8 1 455.11 427.90 39.46 o 9 8 1 110.75 90.99 32.13 o 10 8 1 1719.44 1653.47 72.30 o 11 8 1 6.55 -10.80 36.38 o 12 8 1 664.44 630.28 69.19 o -12 9 1 29.36 29.76 45.77 o -11 9 1 1118.23 1149.11 85.25 o -10 9 1 0.15 -13.16 35.14 o -9 9 1 62.73 66.40 38.92 o -8 9 1 38.80 43.92 35.61 o -7 9 1 213.23 235.85 25.04 o -6 9 1 63.20 78.09 19.81 o -5 9 1 1289.18 1246.16 42.33 o -4 9 1 24.78 35.19 13.92 o -3 9 1 2393.68 2376.97 42.78 o -2 9 1 3.40 3.26 9.67 o -1 9 1 5952.24 5736.75 183.30 o 0 9 1 74.05 66.15 9.26 o 1 9 1 4237.76 4260.13 126.50 o 2 9 1 0.38 4.99 10.94 o 3 9 1 1912.84 1976.32 49.09 o 4 9 1 483.36 455.81 23.45 o 5 9 1 1017.56 950.88 31.36 o 6 9 1 0.82 0.02 22.11 o 7 9 1 13.11 -3.10 23.90 o 8 9 1 257.74 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