#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:32:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181064 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214409.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_2214409_Fobs loop_ _publ_author_name 'Seo, Pil Ja' 'Choi, Hong Dae' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-2-methyl-3-phenylsulfinyl-1-benzofuran ; _journal_coeditor_code WK2060 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3204 _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 106.084 _cell_angle_gamma 90.000 _cell_length_a 12.8097 _cell_length_b 11.1838 _cell_length_c 9.9046 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file wk2060Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07IS IN P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.20 _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 10538.67 8888.73 288.59 o 3 0 0 10773.17 10554.88 150.45 o 4 0 0 4107.93 4117.02 49.82 o 5 0 0 1510.03 1598.80 19.88 o 6 0 0 4179.39 4585.32 55.71 o 7 0 0 1615.37 1634.20 20.69 o 8 0 0 3646.42 4191.27 63.78 o 9 0 0 1331.79 1388.98 22.59 o 10 0 0 2058.20 2232.22 66.61 o 11 0 0 1044.72 1005.16 34.37 o 12 0 0 1770.95 1947.94 60.25 o 13 0 0 559.22 560.07 24.18 o 14 0 0 602.18 654.26 27.15 o 15 0 0 123.21 121.35 14.00 o 1 1 0 280.28 305.32 4.12 o 2 1 0 2344.52 2376.45 36.38 o 3 1 0 8733.78 8226.05 192.57 o 4 1 0 13088.86 12136.43 232.82 o 5 1 0 1248.26 1200.26 25.81 o 6 1 0 13295.13 13241.24 152.47 o 7 1 0 414.49 372.97 5.29 o 8 1 0 5237.49 5474.00 51.94 o 9 1 0 242.82 238.09 4.22 o 10 1 0 855.78 885.04 21.60 o 11 1 0 7.67 -1.14 5.84 o 12 1 0 169.25 171.37 10.50 o 13 1 0 5.81 5.55 6.40 o 14 1 0 81.92 74.25 8.70 o 15 1 0 210.60 228.53 12.90 o 0 2 0 1831.10 1881.53 28.29 o 2 2 0 7415.51 7423.94 85.57 o 3 2 0 655.27 665.93 8.25 o 4 2 0 488.70 517.55 8.35 o 5 2 0 23.36 31.14 2.45 o 6 2 0 78.82 75.72 2.79 o 7 2 0 252.69 223.20 4.78 o 8 2 0 93.84 74.50 2.90 o 9 2 0 948.17 972.20 16.34 o 10 2 0 33.06 38.17 4.49 o 11 2 0 303.70 284.02 11.52 o 12 2 0 562.50 614.41 17.69 o 13 2 0 325.66 317.43 13.05 o 14 2 0 297.40 302.15 13.65 o 15 2 0 0.64 0.71 7.95 o 1 3 0 55.97 90.06 2.06 o 2 3 0 19.67 24.41 1.05 o 3 3 0 90.12 105.62 2.28 o 4 3 0 4.59 7.72 2.66 o 5 3 0 11.05 10.44 1.46 o 6 3 0 287.85 298.61 5.55 o 7 3 0 22.67 27.66 4.29 o 8 3 0 15.78 12.81 2.13 o 9 3 0 150.15 151.57 5.51 o 10 3 0 141.53 156.62 6.95 o 11 3 0 1.03 -3.74 5.50 o 12 3 0 191.56 200.93 10.62 o 13 3 0 118.64 116.83 8.82 o 14 3 0 10.66 13.02 7.35 o 15 3 0 24.91 29.13 8.27 o 0 4 0 12156.20 12074.84 179.74 o 1 4 0 270.03 273.42 4.28 o 2 4 0 7455.32 7639.73 97.27 o 3 4 0 407.88 429.69 6.29 o 4 4 0 1701.82 1717.53 20.54 o 5 4 0 220.87 249.43 5.07 o 6 4 0 1182.16 1264.84 15.72 o 7 4 0 918.66 935.90 12.24 o 8 4 0 281.58 296.29 6.24 o 9 4 0 903.27 860.96 15.07 o 10 4 0 415.51 419.81 16.65 o 11 4 0 116.93 116.97 9.97 o 12 4 0 304.91 307.43 12.52 o 13 4 0 234.49 221.70 11.83 o 14 4 0 290.59 313.81 12.90 o 15 4 0 0.79 -0.24 7.78 o 1 5 0 3037.49 3145.37 36.70 o 2 5 0 3416.74 3628.23 46.74 o 3 5 0 2917.65 3011.38 44.08 o 4 5 0 6149.28 6056.99 70.40 o 5 5 0 568.55 496.08 7.07 o 6 5 0 1606.58 1459.15 18.14 o 7 5 0 239.32 239.11 5.41 o 8 5 0 4064.71 3998.38 47.43 o 9 5 0 122.73 116.41 6.60 o 10 5 0 210.25 212.64 8.38 o 11 5 0 8.14 7.88 4.77 o 12 5 0 43.25 36.21 7.18 o 13 5 0 6.86 0.98 7.18 o 14 5 0 128.44 116.06 9.55 o 0 6 0 25654.52 24511.69 523.79 o 1 6 0 389.18 420.34 5.82 o 2 6 0 3410.83 3181.27 53.37 o 3 6 0 1809.94 1935.12 26.52 o 4 6 0 2937.99 2922.98 43.01 o 5 6 0 1109.42 1107.15 15.69 o 6 6 0 261.19 258.52 4.94 o 7 6 0 1672.19 1667.83 20.77 o 8 6 0 1384.90 1354.83 17.48 o 9 6 0 1062.84 1068.62 14.45 o 10 6 0 298.72 289.78 7.54 o 11 6 0 448.01 456.61 14.66 o 12 6 0 441.15 482.00 22.91 o 13 6 0 320.55 326.71 19.94 o 14 6 0 146.18 152.75 15.27 o 1 7 0 1655.45 1652.14 22.15 o 2 7 0 579.91 509.99 7.07 o 3 7 0 1845.19 1965.17 26.34 o 4 7 0 3971.20 3890.89 50.67 o 5 7 0 220.43 220.42 9.15 o 6 7 0 4106.10 4069.34 53.19 o 7 7 0 571.43 558.88 13.60 o 8 7 0 496.58 478.87 8.87 o 9 7 0 97.31 90.73 4.45 o 10 7 0 1106.26 1106.63 23.32 o 11 7 0 13.03 17.59 7.05 o 12 7 0 33.07 27.58 10.61 o 13 7 0 47.69 44.13 12.30 o 0 8 0 2524.56 2358.24 59.83 o 1 8 0 99.92 96.68 4.94 o 2 8 0 1686.63 1609.60 29.55 o 3 8 0 3.37 6.46 2.44 o 4 8 0 456.87 448.71 7.82 o 5 8 0 22.74 27.14 2.91 o 6 8 0 3.49 5.70 2.59 o 7 8 0 330.56 338.88 7.29 o 8 8 0 111.37 110.38 4.61 o 9 8 0 20.40 50.36 23.37 o 10 8 0 175.06 177.42 8.82 o 11 8 0 27.13 26.32 7.78 o 12 8 0 238.44 219.95 12.73 o 13 8 0 362.77 339.86 20.79 o 1 9 0 0.10 2.12 3.14 o 2 9 0 215.51 203.41 6.75 o 3 9 0 5.41 6.71 3.36 o 4 9 0 1094.93 1011.19 16.86 o 5 9 0 275.51 253.34 10.39 o 6 9 0 223.08 209.61 6.64 o 7 9 0 0.70 3.43 3.70 o 8 9 0 71.46 72.46 5.01 o 9 9 0 4.95 -0.94 4.87 o 10 9 0 8.27 -4.20 5.04 o 11 9 0 19.75 14.15 7.95 o 12 9 0 20.11 16.97 8.08 o 0 10 0 1488.90 1431.15 38.19 o 1 10 0 256.57 230.73 7.65 o 2 10 0 217.30 212.42 7.18 o 3 10 0 304.11 290.69 8.70 o 4 10 0 40.71 34.14 7.64 o 5 10 0 69.73 73.59 4.46 o 6 10 0 134.73 131.72 5.98 o 7 10 0 794.02 764.93 14.37 o 8 10 0 7.72 11.71 5.54 o 9 10 0 206.41 219.93 10.75 o 10 10 0 64.26 64.22 10.40 o 11 10 0 24.02 19.94 11.03 o 1 11 0 1309.21 1261.61 24.75 o 2 11 0 189.05 196.18 7.35 o 3 11 0 822.99 731.78 16.05 o 4 11 0 2247.10 2122.91 39.45 o 5 11 0 204.29 202.16 8.21 o 6 11 0 780.36 726.06 16.33 o 7 11 0 52.62 62.71 5.80 o 8 11 0 532.76 554.08 12.16 o 9 11 0 0.59 -2.23 10.61 o 10 11 0 156.19 154.62 13.15 o 0 12 0 2634.79 2520.32 65.34 o 1 12 0 38.29 40.62 4.94 o 2 12 0 2289.71 2189.78 40.65 o 3 12 0 110.32 99.91 6.28 o 4 12 0 905.49 919.19 19.79 o 5 12 0 250.37 238.71 9.55 o 6 12 0 65.68 64.34 6.28 o 7 12 0 353.80 352.65 11.35 o 8 12 0 92.01 119.94 7.61 o 1 13 0 440.46 439.69 12.30 o 2 13 0 624.02 654.01 15.75 o 3 13 0 338.44 332.53 10.19 o 4 13 0 1140.82 1131.08 23.70 o 5 13 0 34.83 44.42 5.70 o 6 13 0 1060.09 1103.13 23.68 o 0 14 0 610.26 600.80 21.64 o 1 14 0 1.83 -1.70 5.40 o 2 14 0 281.05 304.99 12.30 o 3 14 0 1.48 1.27 7.64 o -15 1 1 113.09 107.83 9.30 o -14 1 1 163.40 177.38 11.40 o -13 1 1 112.46 124.24 8.69 o -12 1 1 80.31 100.77 7.80 o -11 1 1 1759.66 1834.16 51.55 o -10 1 1 90.84 104.80 4.34 o -9 1 1 1198.42 1209.05 21.23 o -8 1 1 813.29 912.22 14.55 o -7 1 1 740.79 729.30 11.63 o -6 1 1 467.35 494.43 6.79 o -5 1 1 9.58 14.42 1.20 o -4 1 1 4664.64 4935.46 57.20 o -3 1 1 10764.77 10947.47 141.78 o -2 1 1 1512.32 1542.47 18.01 o -1 1 1 4101.77 4103.37 58.97 o 0 1 1 613.84 649.36 10.40 o 1 1 1 69.85 67.03 1.41 o 2 1 1 7601.22 7559.01 87.02 o 3 1 1 6516.74 6392.02 73.80 o 4 1 1 964.84 912.86 10.28 o 5 1 1 39.80 32.96 2.51 o 6 1 1 1140.24 1149.87 16.19 o 7 1 1 139.06 164.77 3.74 o 8 1 1 267.27 274.96 12.98 o 9 1 1 286.74 302.70 9.06 o 10 1 1 93.94 100.40 3.62 o 11 1 1 10.99 5.94 5.40 o 12 1 1 344.74 364.84 13.19 o 13 1 1 16.45 21.85 9.12 o 14 1 1 152.01 160.37 10.35 o 15 1 1 20.23 22.55 8.55 o -15 2 1 309.69 365.36 14.70 o -14 2 1 3.24 4.19 7.05 o -13 2 1 620.34 669.78 29.49 o -12 2 1 116.54 124.41 8.38 o -11 2 1 4.88 1.02 4.18 o -10 2 1 272.84 285.72 10.92 o -9 2 1 45.87 38.29 4.07 o -8 2 1 960.43 933.57 12.25 o -7 2 1 3144.84 3162.09 37.25 o -6 2 1 7197.01 7521.73 87.05 o -5 2 1 6525.63 6204.74 71.72 o -4 2 1 4221.38 4396.62 51.59 o -3 2 1 8933.77 8332.67 165.97 o -2 2 1 2551.74 2603.44 60.94 o -1 2 1 15047.21 14372.51 182.04 o 0 2 1 11185.68 11017.26 139.83 o 1 2 1 92.79 107.84 1.96 o 2 2 1 2427.32 2391.37 28.81 o 3 2 1 737.26 802.60 11.45 o 4 2 1 2605.75 2618.45 38.00 o 5 2 1 184.94 210.21 3.80 o 6 2 1 7302.81 7225.28 83.82 o 7 2 1 1072.25 1082.58 13.84 o 8 2 1 6968.80 6993.85 92.87 o 9 2 1 860.18 861.64 19.58 o 10 2 1 2406.49 2338.94 27.12 o 11 2 1 93.10 112.16 7.91 o 12 2 1 553.67 546.98 19.52 o 13 2 1 131.91 146.05 9.59 o 14 2 1 0.33 -13.10 6.88 o 15 2 1 27.04 9.77 8.25 o -15 3 1 254.15 253.53 13.20 o -14 3 1 5.96 -2.39 7.05 o -13 3 1 574.76 570.68 17.40 o -12 3 1 197.46 215.04 10.62 o -11 3 1 2911.85 3036.16 62.70 o -10 3 1 44.08 52.95 4.87 o -9 3 1 6502.23 6358.71 84.62 o -8 3 1 15.73 32.96 7.17 o -7 3 1 3866.88 3818.65 44.82 o -6 3 1 214.10 214.62 3.88 o -5 3 1 2019.59 1895.15 27.64 o -4 3 1 3155.30 3325.61 44.34 o -3 3 1 220.70 227.04 3.41 o -2 3 1 4592.42 4768.38 55.13 o -1 3 1 1828.15 1737.51 25.35 o 0 3 1 4819.15 4693.14 81.76 o 1 3 1 13816.46 13134.67 187.38 o 3 3 1 3840.24 3704.08 43.02 o 4 3 1 2618.11 2513.54 29.60 o 5 3 1 5299.15 5260.85 61.28 o 6 3 1 667.74 679.31 10.28 o 7 3 1 2033.79 2013.37 27.36 o 8 3 1 1317.26 1357.28 22.70 o 9 3 1 199.87 192.99 10.16 o 10 3 1 2903.51 2903.85 81.90 o 11 3 1 74.43 74.00 15.70 o 12 3 1 549.69 592.52 28.43 o 13 3 1 96.02 111.99 9.15 o 14 3 1 271.58 301.06 20.15 o -15 4 1 622.28 627.21 18.87 o -14 4 1 52.78 50.91 8.49 o -13 4 1 1971.89 1986.68 43.49 o -12 4 1 558.20 552.65 17.18 o -11 4 1 107.78 127.21 6.34 o -10 4 1 667.06 680.27 14.19 o -9 4 1 30.69 38.46 3.43 o -8 4 1 629.09 666.61 9.38 o -7 4 1 1808.42 1713.32 20.88 o -6 4 1 3546.77 3582.30 47.98 o -5 4 1 10502.34 10657.17 122.92 o -4 4 1 1550.43 1591.73 18.98 o -3 4 1 6736.46 6655.69 76.89 o -1 4 1 11378.71 11430.27 163.40 o 0 4 1 111.16 115.27 6.76 o 1 4 1 6338.53 6545.49 93.90 o 2 4 1 67.15 98.35 3.37 o 3 4 1 2338.76 2703.26 39.53 o 4 4 1 2253.19 2249.93 26.74 o 5 4 1 523.36 631.22 8.57 o 6 4 1 5566.50 5735.73 67.05 o 7 4 1 421.90 417.62 6.76 o 8 4 1 3923.25 3833.24 50.83 o 9 4 1 16.10 15.45 2.61 o 10 4 1 2261.44 2187.61 41.28 o 11 4 1 691.28 721.99 20.79 o 12 4 1 957.53 952.65 38.19 o 13 4 1 449.22 478.88 16.49 o 14 4 1 0.78 4.88 7.91 o -15 5 1 2.93 16.12 11.46 o -14 5 1 3.04 -3.39 10.61 o -13 5 1 112.37 123.05 13.15 o -12 5 1 6.07 3.84 5.91 o -11 5 1 1180.25 1156.63 28.80 o -10 5 1 617.45 637.72 13.51 o -9 5 1 1410.17 1388.61 20.41 o -8 5 1 208.65 196.23 6.43 o -7 5 1 2964.81 2843.83 38.57 o -6 5 1 6.40 6.81 3.44 o -5 5 1 2758.05 2935.41 34.63 o -4 5 1 888.88 1009.36 12.50 o -3 5 1 5.34 8.99 1.54 o -2 5 1 1598.34 1764.45 26.15 o -1 5 1 379.32 380.85 5.88 o 0 5 1 154.81 127.74 2.46 o 1 5 1 5.12 26.53 2.15 o 2 5 1 2168.81 2184.38 41.38 o 3 5 1 1617.81 1590.29 21.28 o 4 5 1 2029.64 2096.57 31.29 o 5 5 1 881.63 870.71 11.41 o 6 5 1 1250.97 1317.55 16.67 o 7 5 1 838.99 879.46 14.69 o 8 5 1 23.94 22.73 2.75 o 9 5 1 1020.46 1014.14 18.65 o 10 5 1 147.89 148.09 6.97 o 11 5 1 3.58 3.52 5.80 o 12 5 1 342.82 338.66 13.63 o 13 5 1 6.22 -1.63 7.48 o 14 5 1 437.21 434.06 19.31 o -14 6 1 96.87 100.98 13.58 o -13 6 1 23.48 29.70 11.46 o -12 6 1 281.77 295.98 13.16 o -11 6 1 15.12 17.47 10.82 o -10 6 1 0.44 5.63 5.68 o -9 6 1 58.28 62.70 6.28 o -8 6 1 154.11 143.24 4.69 o -7 6 1 61.17 70.56 2.81 o -6 6 1 1315.77 1376.15 17.13 o -5 6 1 37.72 34.52 1.94 o -4 6 1 17.02 21.09 2.00 o -3 6 1 174.70 212.04 5.01 o -2 6 1 596.48 650.18 9.41 o -1 6 1 478.48 578.71 7.53 o 0 6 1 128.65 110.15 2.72 o 1 6 1 210.31 251.76 5.20 o 2 6 1 644.88 773.84 12.68 o 3 6 1 521.78 516.19 8.11 o 4 6 1 150.70 163.24 4.28 o 5 6 1 100.61 105.78 11.03 o 6 6 1 3.21 11.02 3.10 o 7 6 1 2.85 -0.59 2.29 o 8 6 1 1.58 6.51 2.66 o 9 6 1 127.69 120.69 4.58 o 10 6 1 24.58 25.53 4.01 o 11 6 1 64.38 71.43 7.43 o 12 6 1 23.32 15.27 10.61 o 13 6 1 3.04 11.46 11.03 o -14 7 1 66.51 45.40 12.73 o -13 7 1 11.99 16.97 11.88 o -12 7 1 13.69 16.75 7.18 o -11 7 1 885.04 875.85 35.00 o -10 7 1 43.11 52.59 7.20 o -9 7 1 1226.27 1180.74 20.98 o -8 7 1 406.16 403.35 7.79 o -7 7 1 423.80 416.57 7.81 o -6 7 1 925.64 911.31 13.47 o -5 7 1 490.68 492.65 8.24 o -4 7 1 309.21 294.28 6.50 o -3 7 1 41.38 36.29 2.39 o -2 7 1 615.90 575.43 8.77 o -1 7 1 50.31 53.29 2.65 o 0 7 1 1502.47 1433.48 19.31 o 1 7 1 410.21 404.99 6.51 o 2 7 1 1541.86 1543.75 23.89 o 3 7 1 1358.41 1314.73 33.54 o 4 7 1 8.77 9.81 2.77 o 5 7 1 138.11 127.45 4.51 o 6 7 1 23.22 21.83 3.00 o 7 7 1 359.75 374.31 12.68 o 8 7 1 231.84 223.76 6.22 o 9 7 1 461.07 473.59 11.51 o 10 7 1 76.83 86.46 6.48 o 11 7 1 127.97 162.93 14.00 o 12 7 1 184.73 192.63 16.97 o 13 7 1 57.61 72.55 13.58 o -13 8 1 390.62 404.81 15.43 o -12 8 1 66.63 71.86 8.55 o -11 8 1 72.96 84.06 9.76 o -10 8 1 137.26 153.57 11.46 o -9 8 1 58.38 59.60 5.24 o -8 8 1 662.05 644.29 11.00 o -7 8 1 93.97 89.90 4.14 o -6 8 1 1852.69 1767.70 24.40 o -5 8 1 2464.72 2371.54 35.82 o -4 8 1 1670.44 1632.36 22.33 o -3 8 1 5040.23 4860.53 62.86 o -2 8 1 161.53 169.19 4.22 o -1 8 1 5335.40 5284.01 68.06 o 0 8 1 261.84 302.88 6.28 o 1 8 1 2666.96 2614.09 46.50 o 2 8 1 652.15 628.11 13.20 o 3 8 1 2715.77 2717.67 63.01 o 4 8 1 1009.83 950.82 18.89 o 5 8 1 529.82 567.42 11.02 o 6 8 1 4260.35 4097.44 60.70 o 7 8 1 1.62 1.64 3.20 o 8 8 1 2058.03 2016.98 43.51 o 9 8 1 576.56 550.43 14.12 o 10 8 1 534.62 528.77 12.82 o 11 8 1 82.51 79.77 12.30 o 12 8 1 201.10 218.94 19.09 o -12 9 1 230.11 240.26 14.09 o -11 9 1 1479.62 1486.63 34.03 o -10 9 1 36.25 36.07 7.50 o -9 9 1 2299.12 2214.99 36.57 o -8 9 1 116.40 112.47 4.86 o -7 9 1 2229.53 2244.79 30.70 o -6 9 1 10.54 12.39 3.74 o -5 9 1 1269.73 1237.25 17.78 o -4 9 1 1100.43 1132.58 19.07 o -3 9 1 22.27 24.82 3.15 o -2 9 1 2323.70 2251.19 34.06 o -1 9 1 91.19 87.88 4.80 o 0 9 1 2174.25 2048.06 37.20 o 1 9 1 627.92 560.30 12.30 o 2 9 1 5434.66 5336.85 105.65 o 3 9 1 3132.78 2891.34 51.75 o 4 9 1 1523.39 1558.28 29.40 o 5 9 1 1846.30 1809.97 33.60 o 6 9 1 372.27 388.73 10.62 o 7 9 1 317.35 309.03 10.73 o 8 9 1 84.34 83.02 8.43 o 9 9 1 782.79 760.23 14.74 o 10 9 1 376.85 389.08 13.46 o 11 9 1 244.63 225.73 17.40 o -11 10 1 1.84 -4.67 11.03 o -10 10 1 97.06 91.65 12.73 o -9 10 1 12.20 4.70 5.80 o -8 10 1 744.02 713.86 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