#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181059 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213941.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_2213941_Fobs loop_ _publ_author_name 'Ding, Cai-Feng' 'Bi, Sai' 'Ning, Han-Sheng' 'Yu, Yue-Qin' _publ_section_title ; 1-{[2-(Bromomethyl)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl}benzo[d]imidazole ; _journal_coeditor_code RN2025 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2942 _journal_volume 63 _journal_year 2007 _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 99.677 _cell_angle_gamma 90.000 _cell_length_a 12.6831 _cell_length_b 10.9669 _cell_length_c 26.5304 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.8077 _cod_data_source_file rn2025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' q340m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.25 _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 2 0 0 286.09 246.64 9.14 o 3 0 0 67.29 65.89 7.96 o 4 0 0 2049.51 2317.35 102.21 o 5 0 0 15743.94 15711.35 289.02 o 6 0 0 12648.45 13878.42 259.05 o 7 0 0 23.15 12.60 19.42 o 8 0 0 5558.65 5645.62 178.13 o 9 0 0 4626.04 4384.96 151.73 o 10 0 0 29.89 12.94 42.63 o 11 0 0 913.97 792.43 69.55 o 12 0 0 38.30 59.17 52.29 o 13 0 0 195.12 379.68 64.51 o 14 0 0 159.46 175.15 66.16 o 15 0 0 74.85 61.33 59.58 o 1 1 0 40597.54 43882.25 779.65 o 2 1 0 1.87 17.39 5.57 o 3 1 0 11389.77 12503.64 229.17 o 4 1 0 26379.73 27728.96 499.44 o 5 1 0 2096.27 2346.55 77.94 o 6 1 0 4419.54 4284.34 75.86 o 7 1 0 944.71 858.86 54.37 o 8 1 0 2763.25 2762.12 58.70 o 9 1 0 415.47 482.46 36.33 o 10 1 0 1182.44 1237.89 111.87 o 11 1 0 1442.37 1521.70 104.52 o 12 1 0 76.24 150.10 39.14 o 13 1 0 105.44 137.31 40.17 o 14 1 0 2.77 33.52 41.67 o 15 1 0 95.94 87.04 45.02 o 0 2 0 79855.30 78545.12 1932.48 o 1 2 0 1092.39 1102.47 28.09 o 2 2 0 24430.83 26254.03 332.71 o 3 2 0 13264.57 13963.00 456.36 o 4 2 0 23.37 35.20 11.86 o 5 2 0 3830.34 3938.66 99.39 o 6 2 0 860.34 937.87 34.84 o 7 2 0 3679.79 3540.22 68.49 o 8 2 0 464.18 431.69 24.02 o 9 2 0 567.97 490.33 33.99 o 10 2 0 687.48 700.25 101.70 o 11 2 0 1004.86 919.20 51.82 o 12 2 0 9.01 18.99 34.71 o 13 2 0 12.88 34.22 36.81 o 14 2 0 3.53 -38.13 38.13 o 15 2 0 1.44 32.46 43.80 o 1 3 0 2761.13 2762.68 40.87 o 2 3 0 5108.75 5214.09 77.12 o 3 3 0 21012.94 21870.37 322.77 o 4 3 0 8.53 -2.18 7.54 o 5 3 0 552.04 496.90 16.58 o 6 3 0 1145.40 1091.79 39.89 o 7 3 0 1766.05 1747.59 55.78 o 8 3 0 1776.41 1734.81 58.01 o 9 3 0 97.63 105.73 21.28 o 10 3 0 8.37 9.83 30.00 o 11 3 0 182.82 207.62 37.08 o 12 3 0 113.92 74.94 37.41 o 13 3 0 31.82 35.71 35.92 o 14 3 0 8.33 -37.95 37.95 o 15 3 0 0.40 -39.87 39.87 o 0 4 0 6275.78 6983.58 136.08 o 1 4 0 12237.35 12851.60 151.17 o 2 4 0 4122.14 3912.07 57.99 o 3 4 0 1817.91 1842.75 30.06 o 4 4 0 37.18 50.51 9.57 o 5 4 0 64.02 54.18 11.29 o 6 4 0 525.51 518.77 29.80 o 7 4 0 4029.08 4110.13 97.04 o 8 4 0 324.48 286.99 32.82 o 9 4 0 76.16 73.60 29.12 o 10 4 0 1020.74 1229.80 56.52 o 11 4 0 16.98 35.06 30.65 o 12 4 0 173.54 182.35 40.73 o 13 4 0 55.62 -4.93 36.84 o 14 4 0 5.93 1.48 42.34 o 1 5 0 353.98 375.30 15.71 o 2 5 0 18.43 20.62 8.31 o 3 5 0 306.11 281.46 22.26 o 4 5 0 343.63 299.87 13.48 o 5 5 0 373.42 414.63 27.52 o 6 5 0 1592.17 1572.61 63.69 o 7 5 0 578.80 629.71 37.72 o 8 5 0 212.08 199.49 30.06 o 9 5 0 36.72 33.96 27.70 o 10 5 0 528.04 495.10 40.62 o 11 5 0 695.45 684.67 48.71 o 12 5 0 30.88 39.42 41.55 o 13 5 0 11.93 -31.78 36.05 o 14 5 0 8.43 -15.67 42.82 o 0 6 0 799.19 645.20 33.80 o 1 6 0 375.26 412.51 18.55 o 2 6 0 2810.67 2845.95 44.67 o 3 6 0 1086.84 1057.65 24.88 o 4 6 0 423.50 438.11 17.13 o 5 6 0 1624.07 1514.40 31.09 o 6 6 0 200.31 160.17 19.73 o 7 6 0 723.58 627.02 49.00 o 8 6 0 591.19 565.14 40.64 o 9 6 0 435.91 572.13 44.26 o 10 6 0 71.96 144.17 34.32 o 11 6 0 0.82 34.62 52.18 o 12 6 0 0.36 51.26 39.08 o 13 6 0 82.64 75.23 41.15 o 1 7 0 1971.07 1890.14 40.99 o 2 7 0 6602.96 6636.84 99.89 o 3 7 0 2801.62 2798.78 54.68 o 4 7 0 4176.30 4190.89 61.92 o 5 7 0 779.46 754.02 48.00 o 6 7 0 2024.96 1845.69 70.15 o 7 7 0 29.42 29.80 22.16 o 8 7 0 323.33 266.79 27.44 o 9 7 0 2039.72 2047.52 258.30 o 10 7 0 181.03 224.66 40.56 o 11 7 0 6.62 12.98 36.14 o 12 7 0 97.76 165.90 62.35 o 13 7 0 9.11 35.79 40.34 o 0 8 0 101.41 88.10 24.28 o 1 8 0 1391.68 1348.93 36.38 o 2 8 0 10.40 10.31 17.60 o 3 8 0 39.42 42.64 17.82 o 4 8 0 605.89 573.88 26.67 o 5 8 0 135.92 134.07 24.03 o 6 8 0 5.39 -9.58 21.87 o 7 8 0 38.06 -23.26 56.50 o 8 8 0 1466.29 1530.05 65.66 o 9 8 0 18.38 -22.64 36.37 o 10 8 0 15.37 49.00 70.11 o 11 8 0 67.84 21.78 38.24 o 12 8 0 17.20 -48.59 60.09 o 1 9 0 102.97 74.00 19.67 o 2 9 0 285.23 237.50 27.25 o 3 9 0 148.10 99.71 34.65 o 4 9 0 93.22 84.92 21.01 o 5 9 0 308.02 343.52 31.12 o 6 9 0 158.05 147.75 52.63 o 7 9 0 84.43 44.16 34.75 o 8 9 0 1.82 -7.77 34.02 o 9 9 0 4.54 -0.86 36.08 o 10 9 0 84.26 84.27 43.02 o 11 9 0 0.90 73.59 57.22 o 0 10 0 192.82 172.16 35.44 o 1 10 0 1300.94 1332.26 50.28 o 2 10 0 151.92 162.32 23.75 o 3 10 0 313.77 320.46 27.05 o 4 10 0 57.83 86.90 28.26 o 5 10 0 495.50 587.62 57.28 o 6 10 0 630.35 653.75 42.02 o 7 10 0 45.75 32.43 37.51 o 8 10 0 8.83 -28.51 50.28 o 9 10 0 60.91 86.05 42.56 o 10 10 0 25.58 53.67 44.23 o 1 11 0 227.77 328.33 30.14 o 2 11 0 272.98 255.08 27.98 o 3 11 0 385.43 384.83 31.33 o 4 11 0 498.66 551.08 39.45 o 5 11 0 620.88 632.59 42.98 o 6 11 0 65.53 78.50 33.64 o 7 11 0 0.92 29.42 40.28 o 8 11 0 16.56 24.25 42.76 o 9 11 0 1.16 -11.49 46.15 o 0 12 0 99.54 104.90 40.53 o 1 12 0 48.63 45.84 27.08 o 2 12 0 0.52 4.04 25.56 o 3 12 0 0.93 -12.02 29.26 o 4 12 0 6.30 -29.60 32.86 o 5 12 0 8.42 -8.34 32.30 o 6 12 0 86.22 55.17 37.55 o 7 12 0 7.61 7.35 44.02 o 1 13 0 15.31 8.45 29.34 o 2 13 0 24.30 71.05 31.44 o 3 13 0 1.41 5.83 35.43 o 4 13 0 44.01 130.52 39.48 o -15 1 1 7.43 49.48 43.95 o -14 1 1 10.94 -37.04 37.04 o -13 1 1 109.13 99.14 41.04 o -12 1 1 198.16 162.60 38.78 o -11 1 1 597.22 607.58 56.45 o -10 1 1 40.20 48.27 30.12 o -9 1 1 179.57 175.90 31.05 o -8 1 1 282.90 221.66 30.08 o -7 1 1 440.39 402.28 13.27 o -6 1 1 12779.89 13063.67 201.27 o -5 1 1 411.74 375.16 17.76 o -4 1 1 13047.66 13970.06 285.82 o -3 1 1 16076.60 16327.55 296.65 o -2 1 1 148.81 129.21 6.44 o -1 1 1 274.13 400.96 9.16 o 0 1 1 144.67 49.59 5.42 o 1 1 1 1038.25 1002.50 18.03 o 2 1 1 17991.50 19347.48 347.32 o 3 1 1 3855.29 4090.65 114.23 o 4 1 1 1784.35 1744.67 44.38 o 5 1 1 2425.88 2347.09 45.77 o 6 1 1 1016.37 1030.63 34.06 o 7 1 1 1350.23 1377.23 37.31 o 8 1 1 3442.83 3296.05 65.81 o 9 1 1 289.94 238.26 39.81 o 10 1 1 559.48 467.24 52.13 o 11 1 1 376.69 283.82 40.24 o 12 1 1 10.94 8.30 35.43 o 13 1 1 321.42 301.25 42.89 o 14 1 1 64.35 67.19 63.59 o 15 1 1 19.40 38.68 43.93 o -15 2 1 0.73 57.03 43.42 o -14 2 1 3.77 42.79 40.50 o -13 2 1 3.10 17.98 36.33 o -12 2 1 0.38 -14.49 33.44 o -11 2 1 14.69 20.83 33.77 o -10 2 1 117.94 140.42 31.18 o -9 2 1 884.57 976.54 46.06 o -8 2 1 683.01 678.13 29.37 o -7 2 1 1726.35 1679.97 42.47 o -6 2 1 8093.32 8849.07 173.64 o -5 2 1 14276.07 15474.57 287.90 o -4 2 1 2402.95 2393.50 42.70 o -3 2 1 19625.00 19974.72 296.88 o -2 2 1 14509.31 15909.08 203.94 o -1 2 1 2782.88 2415.46 35.07 o 0 2 1 184.31 167.01 7.18 o 1 2 1 2135.00 2273.65 29.73 o 2 2 1 30.68 21.47 5.05 o 3 2 1 6346.12 6818.33 138.63 o 4 2 1 10235.80 11084.49 208.07 o 5 2 1 710.17 740.48 46.79 o 6 2 1 2680.70 2800.35 67.60 o 7 2 1 1727.53 1717.06 42.57 o 8 2 1 200.78 203.18 19.56 o 9 2 1 5161.52 5092.21 120.60 o 10 2 1 660.86 525.40 41.54 o 11 2 1 71.51 49.49 33.14 o 12 2 1 17.01 66.61 35.87 o 13 2 1 393.61 325.14 45.26 o 14 2 1 0.49 -7.74 42.22 o 15 2 1 2.09 -1.84 41.27 o -15 3 1 2.94 7.76 45.03 o -14 3 1 427.08 435.38 51.03 o -13 3 1 32.75 105.88 50.28 o -12 3 1 54.54 80.01 34.83 o -11 3 1 17.39 28.47 32.25 o -10 3 1 391.59 439.32 139.96 o -9 3 1 12.46 12.62 19.11 o -8 3 1 347.12 317.59 70.73 o -7 3 1 452.95 365.13 27.10 o -6 3 1 9737.70 9757.27 302.01 o -5 3 1 181.58 151.80 13.93 o -4 3 1 2110.50 2128.18 71.69 o -3 3 1 229.34 232.90 14.23 o -2 3 1 10.05 20.28 6.74 o -1 3 1 2720.57 3028.05 39.41 o 0 3 1 6409.80 6892.44 107.88 o 1 3 1 3635.97 3400.61 43.92 o 2 3 1 8633.35 9165.04 108.94 o 3 3 1 4969.86 5339.30 82.34 o 4 3 1 1247.29 1262.14 27.78 o 5 3 1 5925.32 6263.42 127.78 o 6 3 1 98.13 43.85 17.23 o 7 3 1 224.58 264.69 55.22 o 8 3 1 3154.96 2973.74 77.33 o 9 3 1 1553.75 1502.35 52.04 o 10 3 1 2303.88 2136.96 73.93 o 11 3 1 52.24 -17.90 32.58 o 12 3 1 206.79 166.23 65.95 o 13 3 1 3.47 17.68 71.09 o 14 3 1 194.41 138.97 44.96 o -14 4 1 70.26 52.43 41.93 o -13 4 1 0.52 3.96 36.50 o -12 4 1 162.48 142.18 36.81 o -11 4 1 99.16 87.38 32.49 o -10 4 1 1.94 2.83 22.78 o -9 4 1 1217.10 1105.57 54.65 o -8 4 1 1129.33 1141.54 50.35 o -7 4 1 294.13 311.05 27.90 o -6 4 1 494.80 587.49 30.12 o -5 4 1 17.00 8.16 16.19 o -4 4 1 1157.55 1060.71 36.30 o -3 4 1 2172.04 1892.28 34.09 o -2 4 1 1213.84 1219.69 30.01 o -1 4 1 238.71 241.94 13.13 o 0 4 1 15028.25 15911.82 207.30 o 1 4 1 6063.30 6351.60 87.35 o 2 4 1 8789.26 8756.54 106.08 o 3 4 1 1579.40 1557.19 26.27 o 4 4 1 774.78 780.72 21.08 o 5 4 1 5574.07 5551.48 93.20 o 6 4 1 3108.57 3026.40 75.44 o 7 4 1 1365.39 1297.02 66.87 o 8 4 1 3.30 7.78 21.57 o 9 4 1 151.97 178.12 27.47 o 10 4 1 230.79 246.87 35.62 o 11 4 1 1070.87 962.29 53.68 o 12 4 1 191.96 135.46 45.76 o 13 4 1 130.32 113.33 65.23 o 14 4 1 66.40 14.08 41.62 o -14 5 1 6.03 6.47 67.23 o -13 5 1 74.17 94.55 40.62 o -12 5 1 86.17 88.50 38.28 o -11 5 1 6.51 38.41 34.61 o -10 5 1 268.52 312.67 52.39 o -9 5 1 754.93 948.59 103.65 o -8 5 1 2416.67 2251.96 144.43 o -7 5 1 1819.75 1743.20 59.11 o -6 5 1 177.36 214.68 29.84 o -5 5 1 1503.88 1545.80 38.45 o -4 5 1 10241.32 10615.24 145.56 o -3 5 1 524.77 458.61 18.18 o -2 5 1 1113.02 928.36 23.23 o -1 5 1 182.90 188.88 15.46 o 0 5 1 3874.13 4039.20 72.12 o 1 5 1 42809.64 45953.36 523.49 o 2 5 1 3259.10 3168.82 45.40 o 3 5 1 788.74 799.27 20.31 o 4 5 1 511.86 518.10 19.89 o 5 5 1 66.62 71.74 11.81 o 6 5 1 4318.22 4283.40 126.61 o 7 5 1 3359.91 3320.90 154.29 o 8 5 1 2.79 -9.80 24.86 o 9 5 1 3.52 25.80 26.05 o 10 5 1 722.81 707.99 45.70 o 11 5 1 147.29 119.76 94.05 o 12 5 1 244.94 208.06 41.59 o 13 5 1 7.81 53.22 37.52 o 14 5 1 54.29 86.42 53.88 o -13 6 1 45.16 73.81 43.35 o -12 6 1 226.86 213.47 40.98 o -11 6 1 111.33 41.41 36.17 o -10 6 1 0.83 23.14 30.32 o -9 6 1 931.57 886.85 135.29 o -8 6 1 1959.64 1974.92 178.54 o -7 6 1 123.91 91.70 26.07 o -6 6 1 189.23 170.08 35.13 o -5 6 1 3.70 5.23 11.30 o -4 6 1 5605.48 5448.57 73.84 o -3 6 1 4670.13 4680.25 76.50 o -2 6 1 935.94 854.94 20.96 o -1 6 1 1118.06 1058.25 28.18 o 0 6 1 8522.09 8844.58 124.59 o 1 6 1 122.59 112.91 11.19 o 2 6 1 7555.32 7742.29 98.40 o 3 6 1 3173.32 3272.91 49.16 o 4 6 1 21.48 4.86 11.65 o 5 6 1 6576.77 6809.19 90.29 o 6 6 1 965.30 870.65 41.75 o 7 6 1 159.24 171.97 22.73 o 8 6 1 36.23 54.97 27.55 o 9 6 1 51.96 42.40 30.61 o 10 6 1 141.17 231.76 81.82 o 11 6 1 374.61 364.88 64.00 o 12 6 1 50.16 26.57 41.40 o 13 6 1 0.04 42.77 42.89 o -13 7 1 1.03 -33.98 39.89 o -12 7 1 56.96 84.65 61.02 o -11 7 1 179.66 197.89 42.18 o -10 7 1 42.32 23.90 35.41 o -9 7 1 828.81 923.08 83.16 o -8 7 1 124.17 119.26 32.34 o -7 7 1 1186.98 1332.56 58.37 o -6 7 1 10.69 39.06 36.57 o -5 7 1 584.52 574.12 24.81 o -4 7 1 20.16 -10.53 14.73 o -3 7 1 29.23 57.64 15.38 o -2 7 1 4127.80 4131.15 68.88 o -1 7 1 2651.57 2745.21 51.36 o 0 7 1 149.34 156.01 20.42 o 1 7 1 5023.30 5383.83 84.28 o 2 7 1 2013.55 2041.04 36.79 o 3 7 1 104.07 104.55 13.61 o 4 7 1 2697.94 2781.41 46.65 o 5 7 1 42.89 40.46 17.94 o 6 7 1 1901.45 1926.58 51.24 o 7 7 1 427.96 426.50 28.60 o 8 7 1 275.33 272.61 34.08 o 9 7 1 90.33 110.37 25.53 o 10 7 1 222.97 206.86 29.98 o 11 7 1 29.49 46.41 53.11 o 12 7 1 34.29 99.34 60.61 o 13 7 1 138.42 134.32 60.35 o -12 8 1 3.79 -58.14 58.14 o -11 8 1 4.02 0.03 38.47 o -10 8 1 281.31 285.10 44.82 o -9 8 1 32.57 47.55 35.68 o -8 8 1 537.76 537.72 87.93 o -7 8 1 1256.61 1344.67 62.65 o -6 8 1 552.67 656.09 35.54 o -5 8 1 189.63 233.27 27.19 o -4 8 1 767.90 765.17 29.58 o -3 8 1 15.71 11.93 16.87 o -2 8 1 2483.10 2436.11 50.47 o -1 8 1 1227.06 1285.49 41.77 o 0 8 1 2154.82 2066.28 45.64 o 1 8 1 49.93 40.09 17.00 o 2 8 1 226.43 230.93 20.58 o 3 8 1 663.59 682.69 27.64 o 4 8 1 3731.77 3890.04 70.24 o 5 8 1 23.52 23.04 22.30 o 6 8 1 92.88 84.35 24.68 o 7 8 1 81.67 124.80 35.24 o 8 8 1 724.57 852.45 52.24 o 9 8 1 153.08 246.26 41.40 o 10 8 1 245.83 258.12 107.30 o 11 8 1 15.81 52.29 39.29 o 12 8 1 246.07 297.29 72.94 o -11 9 1 12.98 85.02 55.52 o -10 9 1 3.51 13.58 44.22 o -9 9 1 382.45 457.91 48.69 o -8 9 1 431.32 528.57 49.87 o -7 9 1 26.47 50.16 44.94 o -6 9 1 695.60 675.42 38.34 o -5 9 1 349.27 370.97 32.56 o -4 9 1 371.78 373.36 26.31 o -3 9 1 45.21 10.39 19.07 o -2 9 1 111.67 67.82 19.91 o -1 9 1 1365.56 1318.93 39.07 o 0 9 1 2749.74 2672.70 55.86 o 1 9 1 17.61 38.33 18.76 o 2 9 1 44.98 5.11 18.28 o 3 9 1 731.74 793.07 31.78 o 4 9 1 301.52 333.67 24.93 o 5 9 1 134.05 140.34 27.56 o 6 9 1 2.30 32.60 27.08 o 7 9 1 314.57 342.64 88.60 o 8 9 1 128.34 222.46 38.85 o 9 9 1 34.99 20.49 38.03 o 10 9 1 32.44 87.24 40.79 o 11 9 1 63.03 82.45 45.29 o -10 10 1 219.56 400.25 74.94 o -9 10 1 92.16 44.12 42.28 o -8 10 1 293.92 322.54 53.37 o -7 10 1 1.00 -4.80 36.94 o -6 10 1 426.38 502.73 38.39 o -5 10 1 555.52 579.75 37.66 o -4 10 1 378.77 376.61 41.29 o -3 10 1 44.70 36.86 21.36 o -2 10 1 13.48 -3.08 20.60 o -1 10 1 275.68 310.96 26.59 o 0 10 1 2.15 9.17 19.86 o 1 10 1 104.52 113.50 22.47 o 2 10 1 52.58 41.05 25.16 o 3 10 1 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