#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181043 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212374.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_2212374_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-2-methyl-3-methylsulfinylbenzofuran ; _journal_coeditor_code SJ2206 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o521 _journal_page_last o522 _journal_volume 63 _journal_year 2007 _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 94.846 _cell_angle_gamma 90.000 _cell_length_a 5.2318 _cell_length_b 16.4664 _cell_length_c 12.4150 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file sj2206Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UNKNOWN' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.85 _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 4648.43 4759.19 236.97 o 4 0 0 134.57 111.04 10.86 o 6 0 0 261.19 252.79 18.92 o 1 1 0 9594.61 8939.56 255.65 o 2 1 0 302.48 342.04 10.50 o 3 1 0 1284.46 1326.34 38.67 o 4 1 0 1560.52 1564.68 56.47 o 5 1 0 99.79 99.91 8.33 o 6 1 0 134.54 120.75 9.62 o 0 2 0 67.43 170.28 9.30 o 1 2 0 8429.03 7650.55 145.96 o 2 2 0 2526.52 2593.16 63.61 o 3 2 0 2254.28 2379.65 68.70 o 4 2 0 267.18 268.21 11.95 o 5 2 0 579.07 544.74 21.93 o 6 2 0 113.75 107.50 5.63 o 1 3 0 334.89 362.60 9.17 o 2 3 0 4259.09 4308.16 82.39 o 3 3 0 1637.19 1870.77 36.32 o 4 3 0 1734.41 1619.55 58.45 o 5 3 0 104.99 99.03 5.50 o 6 3 0 54.26 47.30 4.74 o 0 4 0 21448.03 12355.78 614.13 o 1 4 0 2.59 15.61 2.49 o 2 4 0 3365.68 3447.97 65.63 o 3 4 0 3170.48 3299.99 68.59 o 4 4 0 1215.57 1240.87 29.42 o 5 4 0 749.18 731.31 18.30 o 6 4 0 9.09 11.49 4.48 o 1 5 0 11223.48 10376.09 253.51 o 2 5 0 41.56 46.55 2.95 o 3 5 0 531.65 461.05 9.56 o 4 5 0 779.42 828.11 20.20 o 5 5 0 362.82 386.21 10.78 o 6 5 0 50.43 49.13 4.87 o 0 6 0 35053.50 27427.67 1361.32 o 1 6 0 176.77 194.39 5.78 o 2 6 0 6837.56 6980.68 170.48 o 3 6 0 334.82 342.20 11.27 o 4 6 0 392.29 393.34 10.73 o 5 6 0 44.86 45.82 3.98 o 6 6 0 7.61 9.83 4.45 o 1 7 0 5053.02 4531.23 111.09 o 2 7 0 122.58 123.24 4.41 o 3 7 0 228.63 235.82 8.70 o 4 7 0 582.14 543.98 24.97 o 5 7 0 63.93 64.40 7.13 o 6 7 0 427.55 395.63 20.47 o 0 8 0 111.17 320.09 20.78 o 1 8 0 195.21 149.67 7.12 o 2 8 0 34.88 63.64 3.55 o 3 8 0 2527.16 2571.70 74.61 o 4 8 0 397.48 390.19 18.77 o 5 8 0 766.52 781.69 30.58 o 6 8 0 108.77 106.43 9.93 o 1 9 0 65.95 63.34 4.40 o 2 9 0 1419.56 1408.43 41.60 o 3 9 0 3396.48 3155.83 91.38 o 4 9 0 574.75 591.36 23.66 o 5 9 0 555.89 520.37 21.68 o 6 9 0 92.53 97.53 9.64 o 1 10 0 61.70 48.00 4.95 o 2 10 0 4322.39 3938.23 139.92 o 3 10 0 1147.05 1106.44 33.41 o 4 10 0 1739.18 1579.15 57.78 o 5 10 0 78.63 90.30 9.05 o 1 11 0 4085.72 3400.33 121.83 o 2 11 0 202.96 195.54 13.03 o 3 11 0 69.12 64.85 6.67 o 4 11 0 535.89 502.89 21.00 o 5 11 0 118.21 109.09 9.98 o 1 12 0 141.53 122.18 11.17 o 2 12 0 733.30 588.64 24.08 o 3 12 0 27.64 21.80 6.18 o 4 12 0 6.45 8.99 6.79 o 5 12 0 175.69 193.36 19.70 o 1 13 0 292.35 273.85 29.93 o 2 13 0 3.48 -3.63 6.79 o 3 13 0 15.50 11.48 6.80 o 4 13 0 101.40 115.56 9.58 o 5 13 0 297.14 289.39 16.43 o 0 14 0 129.38 160.67 18.30 o 1 14 0 834.88 1090.85 61.41 o 2 14 0 776.72 574.07 54.59 o 3 14 0 495.55 443.33 33.96 o 4 14 0 1085.74 894.19 56.45 o 1 15 0 116.76 149.12 12.96 o 2 15 0 432.82 334.97 18.77 o 3 15 0 1682.82 1223.24 116.62 o 4 15 0 285.63 261.40 15.95 o 0 16 0 1525.82 2665.26 138.64 o 1 16 0 17.46 14.08 15.51 o 2 16 0 440.38 311.72 16.82 o 3 16 0 55.10 36.56 19.85 o 4 16 0 284.39 239.65 20.01 o 1 17 0 102.26 185.11 14.26 o 2 17 0 189.89 161.95 13.86 o 3 17 0 48.19 14.94 20.47 o 0 18 0 25.62 33.50 18.30 o 1 18 0 2.71 12.53 11.55 o 2 18 0 43.20 35.05 15.66 o 3 18 0 90.75 30.97 27.76 o 1 19 0 6.48 18.05 14.42 o 2 19 0 5.83 -1.59 18.92 o 0 20 0 43.77 97.08 21.71 o 1 20 0 0.39 11.62 15.04 o 2 20 0 169.17 162.84 21.09 o -5 0 1 1651.41 1546.80 79.40 o -3 0 1 3779.14 3992.46 199.44 o -1 0 1 79.32 81.88 4.65 o 1 0 1 4605.31 4770.89 162.98 o 3 0 1 7936.94 8789.13 307.48 o 5 0 1 61.89 77.85 9.93 o -6 1 1 757.68 758.37 29.72 o -5 1 1 169.62 176.22 9.96 o -4 1 1 1435.11 1513.39 44.28 o -3 1 1 745.87 914.45 26.98 o -2 1 1 4423.74 4839.35 138.54 o -1 1 1 3949.52 4328.05 151.55 o 0 1 1 1215.55 1254.66 34.98 o 1 1 1 413.55 452.89 13.06 o 2 1 1 7863.95 8475.73 183.57 o 3 1 1 2896.37 3245.34 79.85 o 4 1 1 1283.00 1412.34 51.32 o 5 1 1 151.51 148.65 9.65 o 6 1 1 4.16 -0.31 6.80 o -6 2 1 232.30 205.25 7.10 o -5 2 1 132.12 129.11 8.98 o -4 2 1 51.49 60.21 3.86 o -3 2 1 307.41 368.82 11.57 o -2 2 1 2762.78 3276.18 93.95 o -1 2 1 2915.12 3040.76 63.74 o 0 2 1 374.04 382.39 9.89 o 1 2 1 66.95 92.94 2.57 o 2 2 1 1971.94 2080.79 59.93 o 3 2 1 39.64 41.71 5.22 o 4 2 1 3028.25 3171.49 112.73 o 5 2 1 30.24 24.21 5.15 o 6 2 1 515.89 519.13 14.26 o -6 3 1 7.62 10.49 4.25 o -5 3 1 57.98 59.52 4.11 o -4 3 1 207.13 209.05 7.96 o -3 3 1 2498.31 2743.26 53.42 o -2 3 1 497.74 522.35 11.33 o -1 3 1 4476.00 4517.98 129.35 o 0 3 1 1267.26 1090.54 55.21 o 1 3 1 143.24 178.82 7.48 o 2 3 1 56.01 83.92 2.49 o 3 3 1 5684.44 5931.00 105.28 o 4 3 1 1.61 -1.52 2.38 o 5 3 1 2593.46 2550.33 62.40 o 6 3 1 130.74 124.01 6.81 o -6 4 1 30.62 31.68 4.57 o -5 4 1 872.09 835.92 20.48 o -4 4 1 376.36 409.14 9.75 o -3 4 1 1981.17 2038.42 42.65 o -2 4 1 24.05 27.83 2.35 o -1 4 1 5472.56 5614.62 160.69 o 0 4 1 155.07 128.41 8.99 o 1 4 1 3188.92 3455.02 97.25 o 2 4 1 3885.13 4212.64 80.25 o 3 4 1 387.97 445.04 9.31 o 4 4 1 718.39 749.10 18.33 o 5 4 1 68.73 64.44 4.36 o 6 4 1 589.96 614.12 16.29 o -6 5 1 820.14 832.90 21.00 o -5 5 1 41.30 30.92 4.00 o -4 5 1 2372.39 2403.24 50.73 o -3 5 1 138.38 120.75 3.94 o -2 5 1 5375.51 5435.57 155.67 o -1 5 1 1215.95 1350.35 39.21 o 0 5 1 1970.81 1562.93 79.09 o 1 5 1 42.03 43.55 2.90 o 2 5 1 8464.72 8590.80 209.46 o 3 5 1 1.28 7.22 1.89 o 4 5 1 815.71 832.58 20.23 o 5 5 1 52.70 62.68 4.45 o 6 5 1 0.82 -3.58 9.32 o -6 6 1 33.62 28.50 7.64 o -5 6 1 519.13 519.89 13.65 o -4 6 1 20.49 17.73 3.64 o -3 6 1 2723.00 2609.27 75.45 o -2 6 1 225.64 270.51 9.01 o -1 6 1 1799.94 1753.61 43.42 o 0 6 1 3351.09 3052.77 209.05 o 1 6 1 367.61 321.98 10.07 o 2 6 1 2271.20 2445.41 60.19 o 3 6 1 1598.50 1676.42 41.76 o 4 6 1 333.57 319.11 9.22 o 5 6 1 143.71 135.11 6.19 o 6 6 1 3.99 7.40 4.28 o -6 7 1 328.27 339.55 16.85 o -5 7 1 65.18 72.58 7.51 o -4 7 1 10.23 12.20 4.59 o -3 7 1 20.66 27.57 3.60 o -2 7 1 634.75 638.66 19.39 o -1 7 1 907.44 816.25 20.77 o 0 7 1 147.57 123.69 7.90 o 1 7 1 1658.81 1641.80 46.98 o 2 7 1 1477.35 1455.12 41.61 o 3 7 1 2250.41 2184.29 63.51 o 4 7 1 923.76 946.32 35.42 o 5 7 1 571.70 573.21 25.74 o 6 7 1 114.30 108.44 9.43 o -6 8 1 7.22 18.84 10.08 o -5 8 1 2.78 2.31 6.48 o -4 8 1 170.76 181.67 10.08 o -3 8 1 269.21 270.42 9.83 o -2 8 1 303.16 287.73 11.36 o -1 8 1 557.46 551.51 29.10 o 0 8 1 1542.21 1861.41 67.33 o 1 8 1 550.51 573.17 17.57 o 2 8 1 1637.00 1540.89 44.28 o 3 8 1 79.56 76.27 5.23 o 4 8 1 1080.19 1060.89 39.47 o 5 8 1 1.01 3.31 6.13 o 6 8 1 928.22 933.06 36.40 o -6 9 1 100.54 96.31 9.40 o -5 9 1 1.46 2.00 6.62 o -4 9 1 175.82 164.37 10.33 o -3 9 1 490.80 463.33 15.25 o -2 9 1 2820.38 2786.28 80.82 o -1 9 1 1088.70 962.09 89.48 o 0 9 1 3460.41 4365.50 155.06 o 1 9 1 344.75 331.69 12.03 o 2 9 1 794.08 782.21 29.38 o 3 9 1 1216.69 1196.60 43.96 o 4 9 1 41.15 39.80 6.44 o 5 9 1 1006.97 1024.51 38.93 o -5 10 1 518.30 511.85 22.10 o -4 10 1 584.12 556.38 22.76 o -3 10 1 3019.62 2818.82 82.01 o -2 10 1 0.05 5.06 3.80 o -1 10 1 5207.03 4047.86 318.54 o 1 10 1 1480.18 1218.52 39.45 o 2 10 1 551.32 516.85 20.70 o 3 10 1 143.71 146.14 9.58 o 4 10 1 295.46 309.68 14.62 o 5 10 1 28.79 15.24 7.77 o -5 11 1 1.31 0.00 7.02 o -4 11 1 1059.34 973.58 38.77 o -3 11 1 116.18 96.22 6.73 o -2 11 1 2056.69 1786.15 52.81 o -1 11 1 2079.53 1813.08 127.01 o 0 11 1 1612.03 2137.04 110.11 o 1 11 1 568.57 460.93 24.35 o 2 11 1 2032.16 1778.24 68.24 o 3 11 1 262.53 252.13 12.23 o 4 11 1 98.80 84.38 8.17 o 5 11 1 11.36 20.63 7.68 o -5 12 1 242.41 246.55 13.77 o -4 12 1 126.76 132.94 10.33 o -3 12 1 291.49 255.33 10.71 o -2 12 1 8.55 -0.36 6.40 o -1 12 1 32.79 19.82 5.03 o 0 12 1 2925.90 3515.73 167.18 o 1 12 1 149.65 107.49 8.99 o 2 12 1 3494.34 3026.73 108.34 o 3 12 1 450.35 378.21 16.91 o 4 12 1 230.79 227.73 13.20 o 5 12 1 45.14 59.18 8.88 o -5 13 1 20.85 48.48 11.63 o -4 13 1 13.93 15.44 7.42 o -3 13 1 81.13 80.71 8.34 o -2 13 1 248.34 185.65 25.59 o 0 13 1 14.31 29.23 5.90 o 2 13 1 17.50 9.98 6.03 o 3 13 1 670.30 610.48 24.83 o 4 13 1 25.06 27.60 8.08 o 5 13 1 353.04 365.71 18.77 o -4 14 1 120.13 144.19 11.83 o -3 14 1 1179.17 967.24 102.04 o -2 14 1 130.97 75.75 22.18 o -1 14 1 1602.16 1757.09 91.50 o 0 14 1 143.64 234.46 16.78 o 1 14 1 259.10 226.31 32.57 o 2 14 1 222.34 186.94 14.42 o 3 14 1 266.96 214.62 17.37 o 4 14 1 753.22 701.93 46.99 o -4 15 1 166.96 155.05 11.91 o -3 15 1 106.70 75.91 13.34 o -2 15 1 1292.59 1023.61 40.27 o -1 15 1 139.99 166.05 11.21 o 0 15 1 2818.51 4392.26 157.58 o 1 15 1 117.58 141.37 12.72 o 2 15 1 319.17 198.45 21.87 o 3 15 1 350.48 321.71 17.00 o 4 15 1 5.09 11.70 9.15 o -4 16 1 91.98 67.64 9.87 o -3 16 1 891.16 533.49 37.84 o -2 16 1 21.06 2.96 10.42 o -1 16 1 899.35 1165.91 63.58 o 0 16 1 129.73 235.25 17.39 o 1 16 1 749.12 848.24 69.32 o 2 16 1 46.09 29.14 9.27 o 3 16 1 18.11 20.29 8.98 o 4 16 1 2.12 7.94 9.58 o -3 17 1 6.84 12.10 12.10 o -2 17 1 445.70 435.85 31.13 o -1 17 1 313.58 410.70 41.87 o 0 17 1 387.78 634.45 29.83 o 1 17 1 789.68 1025.46 107.94 o 2 17 1 4.33 -5.98 10.08 o 3 17 1 369.61 276.79 62.03 o -3 18 1 33.40 20.38 15.67 o -2 18 1 22.96 6.56 10.30 o -1 18 1 29.31 59.28 12.59 o 0 18 1 1321.27 2097.05 78.96 o 1 18 1 0.22 0.09 10.42 o 2 18 1 887.88 1010.52 60.48 o 3 18 1 0.66 6.51 13.34 o -2 19 1 199.24 182.60 16.15 o -1 19 1 320.24 437.94 24.46 o 0 19 1 155.99 223.50 18.89 o 1 19 1 716.81 1024.09 87.47 o 2 19 1 65.98 51.15 11.70 o -2 20 1 16.67 20.47 14.89 o -1 20 1 651.83 979.41 56.30 o 0 20 1 182.29 314.25 21.88 o 1 20 1 150.25 167.73 15.90 o -6 0 2 125.41 105.77 13.34 o -4 0 2 6760.15 6745.80 336.22 o -2 0 2 3750.89 4138.55 205.95 o 0 0 2 6726.15 5501.38 152.93 o 2 0 2 834.17 777.19 28.07 o 4 0 2 246.20 227.04 15.51 o 6 0 2 79.18 67.00 11.17 o -6 1 2 18.26 17.92 6.47 o -5 1 2 1440.63 1317.69 53.97 o -4 1 2 884.91 950.39 28.41 o -3 1 2 4159.37 4277.70 122.66 o -2 1 2 2137.56 2305.88 122.05 o -1 1 2 3798.08 3395.39 159.74 o 1 1 2 186.74 149.37 4.97 o 2 1 2 1343.35 1344.24 33.04 o 3 1 2 1588.14 1679.66 41.44 o 4 1 2 668.31 664.02 25.33 o 5 1 2 303.44 270.01 13.16 o 6 1 2 10.44 15.59 6.54 o -6 2 2 93.75 82.26 5.10 o -5 2 2 6.63 7.70 5.37 o -4 2 2 1048.20 1029.13 30.62 o -3 2 2 2047.94 2159.48 62.38 o -2 2 2 662.81 680.02 28.26 o -1 2 2 42786.00 28691.58 651.60 o 0 2 2 2375.59 2539.64 61.27 o 1 2 2 25304.41 19165.18 523.57 o 2 2 2 397.57 413.39 9.59 o 3 2 2 759.24 732.51 18.79 o 4 2 2 272.63 275.06 10.02 o 5 2 2 586.23 606.66 24.13 o 6 2 2 22.30 18.92 4.47 o -6 3 2 46.41 43.25 4.94 o -5 3 2 58.11 57.67 4.02 o -4 3 2 100.48 95.99 5.59 o -3 3 2 30.58 31.92 1.99 o -2 3 2 1587.29 1534.99 32.40 o -1 3 2 1673.61 1959.33 50.10 o 0 3 2 29070.48 19109.20 524.83 o 1 3 2 3.86 7.75 1.16 o 2 3 2 3901.46 4040.47 83.58 o 3 3 2 5.47 6.89 1.88 o 4 3 2 561.18 583.02 14.69 o 5 3 2 22.32 13.27 3.45 o 6 3 2 376.51 368.13 11.10 o -6 4 2 154.92 145.54 6.88 o -5 4 2 1.27 1.68 3.35 o -4 4 2 1419.09 1401.05 29.86 o -3 4 2 1842.26 1831.21 38.56 o -2 4 2 1315.65 1408.87 40.89 o -1 4 2 9218.65 8472.61 242.28 o 0 4 2 488.25 512.05 12.88 o 1 4 2 13760.36 12071.14 337.97 o 2 4 2 73.50 107.02 5.41 o 3 4 2 402.88 410.59 9.52 o 4 4 2 1.71 3.73 2.66 o 5 4 2 88.91 98.85 5.16 o 6 4 2 25.42 28.20 4.76 o -6 5 2 17.07 18.42 4.34 o -5 5 2 1222.71 1141.60 27.29 o -4 5 2 150.72 152.47 5.09 o -3 5 2 4349.11 4329.31 90.06 o -2 5 2 597.39 606.90 18.26 o -1 5 2 3224.16 3280.20 94.31 o 0 5 2 3681.62 3115.62 177.73 o 1 5 2 4.75 11.04 1.72 o 2 5 2 29.57 29.52 5.86 o 3 5 2 445.93 433.76 10.01 o 4 5 2 418.30 438.29 11.55 o 5 5 2 374.95 364.40 10.43 o 6 5 2 101.08 92.64 5.84 o -6 6 2 307.67 296.10 15.18 o -5 6 2 24.41 25.81 3.88 o -4 6 2 3470.24 3425.54 98.90 o -3 6 2 1044.70 1135.17 33.54 o -2 6 2 1312.99 1277.34 37.42 o -1 6 2 908.72 1075.93 32.18 o 0 6 2 229.90 230.45 11.40 o 1 6 2 876.19 902.95 26.23 o 2 6 2 2381.70 2611.00 73.88 o 3 6 2 2141.78 2155.02 61.66 o 4 6 2 758.41 780.16 30.24 o 5 6 2 416.50 424.36 12.37 o 6 6 2 10.35 18.20 6.98 o -6 7 2 53.15 54.41 8.26 o -5 7 2 336.79 331.34 15.31 o -4 7 2 710.12 712.31 22.13 o -3 7 2 1884.79 1814.67 52.94 o -2 7 2 1730.49 1715.05 49.95 o -1 7 2 4.82 2.58 1.73 o 0 7 2 3603.22 3062.23 87.04 o 1 7 2 218.77 258.34 8.76 o 2 7 2 3756.10 3734.91 105.42 o 3 7 2 1602.40 1709.00 49.13 o 4 7 2 1300.56 1298.47 47.70 o 5 7 2 45.59 51.90 6.84 o 6 7 2 117.92 123.20 13.65 o -6 8 2 11.65 6.10 9.15 o -5 8 2 397.79 388.44 17.61 o -4 8 2 380.59 360.71 12.63 o -3 8 2 2729.30 2656.67 76.99 o -2 8 2 436.60 454.11 14.58 o -1 8 2 5738.91 4978.35 120.29 o 0 8 2 52.81 38.85 3.29 o 1 8 2 12716.89 11303.12 318.17 o 2 8 2 388.81 362.54 11.80 o 3 8 2 941.19 874.96 32.56 o 4 8 2 367.21 377.14 16.31 o 5 8 2 408.91 371.34 24.50 o 6 8 2 35.30 39.08 11.79 o -6 9 2 38.59 55.25 8.78 o -5 9 2 27.07 29.83 6.76 o -4 9 2 93.53 98.21 6.52 o -3 9 2 47.76 46.89 4.98 o -2 9 2 1310.22 1235.43 36.81 o -1 9 2 1463.53 1346.86 39.82 o 1 9 2 169.27 178.31 7.54 o 2 9 2 1658.28 1568.12 45.25 o 3 9 2 1.01 5.51 4.49 o 4 9 2 63.97 74.42 7.13 o 5 9 2 32.31 46.04 11.63 o -5 10 2 194.71 193.10 12.44 o -4 10 2 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