#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219408.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_2219408_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-2,4,6-trimethyl-3-phenylsulfinyl-1-benzofuran ; _journal_coeditor_code NG2486 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1826 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 125.767 _cell_angle_gamma 90.000 _cell_length_a 22.1140 _cell_length_b 10.4281 _cell_length_c 16.6750 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ng2486Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08ZS IN C2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 488.44 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 3537.33 3201.41 40.09 o 6 0 0 3838.73 3932.14 50.24 o 8 0 0 1765.03 1545.13 25.60 o 10 0 0 8793.93 8635.62 85.70 o 12 0 0 9219.35 9937.50 123.61 o 14 0 0 9745.93 9433.91 130.01 o 16 0 0 503.23 522.65 36.50 o 18 0 0 3695.66 3474.68 86.02 o 20 0 0 161.33 152.24 37.49 o 22 0 0 211.57 238.10 44.80 o 3 1 0 599.21 592.55 12.49 o 5 1 0 849.53 1169.88 10.61 o 7 1 0 625.45 663.32 8.57 o 9 1 0 1224.01 1271.15 14.72 o 11 1 0 6599.15 7141.24 51.71 o 13 1 0 802.20 894.79 15.86 o 15 1 0 31.11 24.16 9.38 o 17 1 0 134.50 148.91 13.98 o 19 1 0 644.09 660.15 34.49 o 21 1 0 7.18 -9.45 25.56 o 0 2 0 12142.82 12252.09 202.23 o 2 2 0 3758.59 4098.22 50.90 o 4 2 0 238578.11 160045.58 1153.93 o 6 2 0 3921.72 4281.22 34.62 o 8 2 0 5037.89 6174.78 44.61 o 10 2 0 5523.64 5617.21 44.45 o 12 2 0 30.87 25.57 7.89 o 14 2 0 5670.62 5433.05 47.58 o 16 2 0 80.01 80.54 12.83 o 18 2 0 1725.88 1651.69 42.81 o 20 2 0 121.60 104.82 26.22 o 1 3 0 28530.37 26782.35 538.94 o 3 3 0 71400.23 65665.33 613.72 o 5 3 0 1217.28 1095.19 14.86 o 7 3 0 7003.12 8260.01 64.24 o 9 3 0 8819.58 9692.32 75.34 o 11 3 0 3808.16 3703.92 33.80 o 13 3 0 2802.72 2731.37 32.59 o 15 3 0 9332.25 9442.59 101.42 o 17 3 0 136.19 182.78 18.20 o 19 3 0 395.49 472.51 30.30 o 21 3 0 368.27 377.66 32.25 o 0 4 0 2733.84 2841.68 56.65 o 2 4 0 4154.96 3948.59 43.07 o 4 4 0 3702.70 4590.25 60.37 o 6 4 0 4089.12 4159.01 58.57 o 8 4 0 21442.52 22988.15 191.62 o 10 4 0 4961.97 5025.23 49.38 o 12 4 0 667.53 655.39 19.84 o 14 4 0 1494.62 1376.11 28.26 o 16 4 0 3.29 12.66 16.68 o 18 4 0 68.43 57.73 18.05 o 20 4 0 327.57 370.89 29.95 o 1 5 0 16130.95 16352.04 194.53 o 3 5 0 11766.29 12249.13 121.29 o 5 5 0 177.59 317.04 13.14 o 7 5 0 3176.25 3491.92 54.54 o 9 5 0 1054.93 1021.18 19.36 o 11 5 0 17268.38 16424.90 168.35 o 13 5 0 1124.84 1105.01 27.03 o 15 5 0 2464.51 2323.72 39.23 o 17 5 0 1655.31 1739.75 39.18 o 19 5 0 107.23 134.09 26.78 o 0 6 0 33051.81 34875.95 574.08 o 2 6 0 18251.12 17644.23 465.78 o 4 6 0 54.82 57.39 10.31 o 6 6 0 7507.46 7798.22 82.74 o 8 6 0 1472.43 1328.65 25.06 o 10 6 0 161.38 176.54 12.83 o 12 6 0 5128.62 5165.72 63.10 o 14 6 0 51.66 51.43 22.19 o 16 6 0 1761.00 1900.02 38.04 o 18 6 0 8.79 -29.91 19.94 o 1 7 0 51.10 87.73 22.02 o 3 7 0 119.79 158.50 13.23 o 5 7 0 255.77 322.46 20.13 o 7 7 0 445.93 401.03 16.35 o 9 7 0 9.67 23.82 14.30 o 11 7 0 93.14 44.09 19.05 o 13 7 0 1278.54 1189.13 37.64 o 15 7 0 498.08 441.23 23.57 o 17 7 0 34.79 56.42 21.35 o 0 8 0 1095.06 973.03 43.82 o 2 8 0 13340.41 12900.08 132.07 o 4 8 0 2606.51 2679.87 40.40 o 6 8 0 2896.36 3023.71 42.57 o 8 8 0 934.93 931.50 25.16 o 10 8 0 38.35 72.14 16.75 o 12 8 0 3472.24 3343.22 60.31 o 14 8 0 638.15 634.37 32.07 o 16 8 0 1323.21 1267.24 46.02 o 1 9 0 727.07 691.73 23.86 o 3 9 0 2971.97 3030.55 48.27 o 5 9 0 177.67 159.03 16.81 o 7 9 0 335.76 343.06 19.86 o 9 9 0 26.74 19.46 16.57 o 11 9 0 351.02 329.82 27.29 o 13 9 0 66.92 57.83 41.79 o 15 9 0 599.50 621.36 35.08 o 0 10 0 258.32 285.48 24.36 o 2 10 0 1899.70 1964.41 43.99 o 4 10 0 49.59 66.41 17.84 o 6 10 0 1386.07 1390.48 33.15 o 8 10 0 784.48 720.42 27.90 o 10 10 0 3.11 -4.20 24.43 o 12 10 0 624.23 612.65 33.69 o 1 11 0 733.44 754.51 25.31 o 3 11 0 625.21 742.63 29.75 o 5 11 0 221.47 263.76 28.70 o 7 11 0 130.51 169.57 28.89 o 9 11 0 209.49 146.56 37.49 o 11 11 0 477.84 445.37 50.80 o 0 12 0 143.08 129.68 41.71 o 2 12 0 99.25 103.88 33.11 o 4 12 0 564.97 548.03 34.24 o 6 12 0 22.71 26.75 26.82 o -21 1 1 129.93 121.58 26.32 o -19 1 1 1475.98 1414.43 39.29 o -17 1 1 3031.28 3012.80 56.32 o -15 1 1 4760.96 4630.21 42.14 o -13 1 1 1107.81 1176.45 19.48 o -11 1 1 783.54 818.95 15.13 o -9 1 1 12943.19 13127.32 98.56 o -7 1 1 9985.39 9729.24 90.50 o -5 1 1 131173.73 98625.58 796.96 o -3 1 1 65046.88 54829.39 396.49 o 1 1 1 17836.32 17542.64 132.52 o 3 1 1 8828.65 10076.79 75.16 o 5 1 1 8542.32 9340.65 63.76 o 7 1 1 14802.36 14934.00 100.85 o 9 1 1 5882.70 5965.68 43.39 o 11 1 1 6425.73 6298.31 46.57 o 13 1 1 2116.33 2053.65 23.50 o 15 1 1 2353.68 2502.45 34.55 o 17 1 1 286.11 286.77 25.42 o 19 1 1 547.25 575.35 29.38 o 21 1 1 585.83 598.55 35.56 o -22 2 1 19.90 -0.82 26.40 o -20 2 1 52.06 93.47 24.52 o -18 2 1 2714.48 2679.88 35.52 o -16 2 1 333.49 378.27 13.27 o -14 2 1 3846.09 3885.46 36.52 o -12 2 1 14.09 3.67 7.50 o -10 2 1 636.24 719.43 12.85 o -8 2 1 1666.51 1461.69 16.04 o -6 2 1 96947.10 85010.56 611.06 o -4 2 1 48300.75 43670.68 354.78 o -2 2 1 14458.07 14671.66 139.65 o 0 2 1 50197.94 43769.43 409.22 o 2 2 1 38011.16 37371.71 271.64 o 4 2 1 387.70 375.11 7.51 o 6 2 1 4341.39 4606.62 37.19 o 8 2 1 6687.70 7143.47 56.18 o 10 2 1 3851.62 3641.94 32.34 o 12 2 1 2112.63 2020.63 48.14 o 14 2 1 1587.25 1584.26 29.35 o 16 2 1 132.35 189.74 28.00 o 18 2 1 1040.92 1019.98 37.82 o 20 2 1 57.39 33.50 33.84 o -21 3 1 332.64 290.37 29.78 o -19 3 1 421.94 396.40 21.59 o -17 3 1 154.19 152.08 16.61 o -15 3 1 760.99 717.65 19.52 o -13 3 1 23.57 5.48 8.84 o -11 3 1 514.75 526.69 13.14 o -9 3 1 4438.99 4413.68 46.57 o -7 3 1 2356.21 2722.13 28.09 o -5 3 1 1228.91 1370.89 16.68 o -3 3 1 7486.85 7908.12 78.18 o -1 3 1 2211.18 2331.22 46.26 o 1 3 1 1579.43 1679.57 21.16 o 3 3 1 478.07 454.82 11.67 o 5 3 1 155.74 182.88 11.88 o 7 3 1 2898.13 2824.45 26.05 o 9 3 1 1557.61 1586.86 18.58 o 11 3 1 3434.42 3449.13 32.36 o 13 3 1 843.85 892.39 23.85 o 15 3 1 1101.60 1075.17 32.24 o 17 3 1 270.27 295.08 26.51 o 19 3 1 323.00 301.45 45.53 o -20 4 1 1225.48 1212.89 40.28 o -18 4 1 986.02 962.95 29.20 o -16 4 1 328.46 334.50 20.54 o -14 4 1 6146.09 5898.18 58.58 o -12 4 1 159.21 196.37 11.53 o -10 4 1 2034.30 2107.83 26.56 o -8 4 1 27971.14 27982.23 263.17 o -6 4 1 22051.52 22634.77 216.34 o -4 4 1 23549.43 23982.43 275.99 o -2 4 1 47259.20 45898.36 430.93 o 0 4 1 18998.64 19009.08 222.65 o 2 4 1 999.02 1347.57 26.72 o 4 4 1 55.99 41.32 7.67 o 6 4 1 27940.62 27999.40 269.57 o 8 4 1 1948.00 2033.50 34.51 o 10 4 1 8772.36 8619.86 69.32 o 12 4 1 3459.37 3454.22 45.66 o 14 4 1 2873.34 2880.93 64.53 o 16 4 1 251.29 266.72 19.81 o 18 4 1 0.25 -15.76 26.70 o 20 4 1 220.16 177.21 29.95 o -21 5 1 593.34 661.49 36.37 o -19 5 1 24.59 9.65 18.96 o -17 5 1 123.03 139.20 18.86 o -15 5 1 438.54 421.43 19.74 o -13 5 1 765.19 750.04 20.58 o -11 5 1 19.79 19.75 9.92 o -9 5 1 3347.84 3440.45 37.13 o -7 5 1 2262.03 2329.30 31.13 o -5 5 1 13544.95 13822.84 135.88 o -3 5 1 6064.64 5807.46 61.47 o -1 5 1 3382.46 3085.66 120.51 o 1 5 1 370.47 349.26 13.74 o 3 5 1 21.33 54.85 10.79 o 5 5 1 1656.53 1780.64 26.83 o 7 5 1 11.23 8.56 9.02 o 9 5 1 4224.78 4156.75 51.91 o 11 5 1 543.04 482.33 20.36 o 13 5 1 1375.08 1388.89 29.60 o 15 5 1 1345.71 1297.03 31.22 o 17 5 1 612.26 690.22 29.68 o 19 5 1 61.80 97.10 28.07 o -20 6 1 34.37 43.49 22.86 o -18 6 1 939.40 890.01 32.15 o -16 6 1 2271.62 1945.44 37.46 o -14 6 1 239.75 251.79 24.07 o -12 6 1 4998.30 4924.85 58.88 o -10 6 1 1413.37 1336.46 27.92 o -8 6 1 2583.33 2834.89 37.60 o -6 6 1 2867.26 3097.62 39.61 o -4 6 1 10979.69 11767.07 118.23 o -2 6 1 1843.64 2106.31 38.86 o 0 6 1 476.87 412.19 20.13 o 2 6 1 511.86 600.06 24.64 o 4 6 1 379.01 347.77 13.91 o 6 6 1 6510.47 6754.13 73.32 o 8 6 1 661.57 668.29 21.29 o 10 6 1 9328.50 8844.97 95.70 o 12 6 1 342.01 315.05 19.07 o 14 6 1 133.87 167.72 18.90 o 16 6 1 106.55 96.61 20.21 o 18 6 1 70.52 61.20 22.41 o -19 7 1 146.32 147.87 23.92 o -17 7 1 3654.17 3453.17 53.43 o -15 7 1 221.25 201.74 23.34 o -13 7 1 23.95 44.18 40.17 o -11 7 1 215.87 184.60 16.59 o -9 7 1 5129.39 5033.61 59.56 o -7 7 1 3454.87 3498.22 45.38 o -5 7 1 7279.04 7121.02 77.55 o -3 7 1 12339.54 12305.09 124.81 o -1 7 1 4389.90 4226.11 62.20 o 1 7 1 1664.28 1707.05 28.77 o 3 7 1 284.61 353.21 15.64 o 5 7 1 3409.27 3193.53 42.74 o 7 7 1 89.38 69.87 13.59 o 9 7 1 4614.37 4421.09 72.11 o 11 7 1 4298.58 4030.10 66.62 o 13 7 1 1843.78 2048.73 38.95 o 15 7 1 59.55 15.61 19.73 o 17 7 1 217.41 298.06 24.73 o -18 8 1 24.37 32.79 27.33 o -16 8 1 1125.58 1019.82 76.37 o -14 8 1 400.30 443.84 33.52 o -12 8 1 54.16 74.26 40.41 o -10 8 1 135.89 169.34 16.71 o -8 8 1 804.17 857.56 25.34 o -6 8 1 3878.08 3853.81 49.61 o -4 8 1 2.98 -8.57 12.87 o -2 8 1 1706.90 1528.10 28.87 o 0 8 1 587.79 637.86 22.54 o 2 8 1 746.67 716.65 23.84 o 4 8 1 33.32 32.16 20.28 o 6 8 1 837.02 832.05 25.35 o 8 8 1 6.53 -21.42 14.28 o 10 8 1 6.27 20.97 20.30 o 12 8 1 499.87 479.46 28.84 o 14 8 1 79.74 36.19 25.76 o 16 8 1 573.71 678.47 40.98 o -15 9 1 33.26 -8.93 37.17 o -13 9 1 527.89 513.47 29.94 o -11 9 1 142.53 141.85 18.88 o -9 9 1 403.13 425.06 23.30 o -7 9 1 645.84 701.33 25.35 o -5 9 1 2924.10 2911.23 86.48 o -3 9 1 859.04 875.49 26.49 o -1 9 1 1813.54 1876.31 33.50 o 1 9 1 623.34 651.29 35.67 o 3 9 1 27.60 32.48 21.57 o 5 9 1 255.62 226.78 18.14 o 7 9 1 1823.70 1609.31 33.34 o 9 9 1 3254.33 3115.68 81.32 o 11 9 1 31.62 18.67 34.17 o 13 9 1 540.20 542.14 45.69 o 15 9 1 2.33 -43.46 28.97 o -14 10 1 1.60 25.97 41.23 o -12 10 1 94.07 42.20 34.90 o -10 10 1 904.86 997.82 37.17 o -8 10 1 390.17 447.02 28.40 o -6 10 1 2728.62 2774.98 43.67 o -4 10 1 27.84 54.06 17.46 o -2 10 1 5185.71 4987.82 63.61 o 0 10 1 235.42 223.65 16.06 o 2 10 1 2904.85 2848.02 55.70 o 4 10 1 0.61 -5.39 17.56 o 6 10 1 473.76 379.35 21.70 o 8 10 1 918.83 917.14 37.41 o 10 10 1 72.64 77.24 40.01 o 12 10 1 1096.74 1250.11 45.22 o -11 11 1 48.21 58.92 41.55 o -9 11 1 91.82 79.30 24.65 o -7 11 1 6.48 -33.09 23.85 o -5 11 1 65.12 96.83 25.70 o -3 11 1 7.35 15.01 40.33 o -1 11 1 134.32 129.31 20.69 o 1 11 1 14.59 2.39 18.40 o 3 11 1 139.70 82.59 20.67 o 5 11 1 392.32 381.11 25.90 o 7 11 1 4.61 30.56 26.56 o 9 11 1 77.68 86.66 27.06 o -8 12 1 13.80 10.31 26.73 o -6 12 1 1959.87 2125.66 54.45 o -4 12 1 43.20 -7.98 26.59 o -2 12 1 2267.53 2395.59 46.17 o 0 12 1 117.54 122.21 29.06 o 2 12 1 148.87 182.49 27.66 o 4 12 1 815.52 678.23 35.66 o 6 12 1 69.59 82.29 44.15 o -22 0 2 1569.00 1578.28 60.70 o -20 0 2 304.36 274.95 36.03 o -18 0 2 4820.21 4778.05 83.26 o -16 0 2 854.71 857.26 27.22 o -14 0 2 237.70 217.73 15.44 o -12 0 2 17147.16 16891.77 280.06 o -10 0 2 12497.85 12975.77 155.51 o -8 0 2 44199.36 39265.10 452.47 o -6 0 2 20794.36 20456.84 627.32 o -4 0 2 624.85 733.65 9.83 o 0 0 2 28398.80 22994.81 1992.00 o 2 0 2 134885.25 96493.42 1116.89 o 4 0 2 11481.56 12239.13 116.08 o 6 0 2 23388.88 21977.48 206.50 o 8 0 2 14445.23 14325.49 118.80 o 10 0 2 10959.68 10190.86 86.91 o 12 0 2 680.02 664.82 31.45 o 14 0 2 3436.22 3301.01 80.50 o 16 0 2 685.98 620.18 41.55 o 18 0 2 8.36 -17.04 33.92 o 20 0 2 1439.16 1341.31 66.06 o -23 1 2 95.51 62.06 27.25 o -21 1 2 16.23 4.45 21.88 o -19 1 2 728.53 719.63 21.83 o -17 1 2 718.53 757.13 19.64 o -15 1 2 1772.87 1849.54 25.96 o -13 1 2 1984.24 2087.93 25.97 o -11 1 2 613.07 628.63 13.74 o -9 1 2 1531.94 1414.73 17.75 o -7 1 2 22574.62 22566.07 227.76 o -5 1 2 47191.49 42157.83 342.44 o -3 1 2 4394.24 4852.21 74.79 o -1 1 2 17148.78 16653.14 123.74 o 1 1 2 4.50 7.31 3.65 o 3 1 2 9332.92 9686.38 72.45 o 5 1 2 1613.75 1608.56 15.40 o 7 1 2 5297.48 5512.16 43.87 o 9 1 2 1857.89 1874.43 17.60 o 11 1 2 125.84 108.42 7.84 o 13 1 2 119.23 95.35 13.59 o 15 1 2 28.78 61.11 19.37 o 17 1 2 2.07 -9.60 28.08 o 19 1 2 9.06 26.62 28.97 o -22 2 2 1230.01 1222.02 45.61 o -20 2 2 72.61 53.31 15.83 o -18 2 2 1515.07 1396.38 22.75 o -16 2 2 608.71 650.03 16.54 o -14 2 2 679.03 663.93 15.28 o -12 2 2 9298.70 9110.56 71.97 o -10 2 2 2959.26 3058.46 28.07 o -8 2 2 25430.94 25229.21 184.64 o -6 2 2 3076.80 3383.22 31.60 o -4 2 2 35481.63 34348.46 277.72 o -2 2 2 5359.22 5473.44 54.19 o 0 2 2 7313.00 8233.18 61.98 o 2 2 2 24652.37 25102.43 183.52 o 4 2 2 927.38 883.78 10.80 o 6 2 2 31649.75 30571.20 256.08 o 8 2 2 2710.57 2610.56 24.55 o 10 2 2 7085.18 6968.12 56.34 o 12 2 2 24.26 27.39 12.20 o 14 2 2 351.29 374.56 18.19 o 16 2 2 902.31 902.59 36.02 o 18 2 2 60.55 87.68 25.31 o 20 2 2 228.02 227.03 30.68 o -21 3 2 786.74 684.24 27.72 o -19 3 2 250.19 224.61 16.51 o -17 3 2 18.03 20.73 10.71 o -15 3 2 30.40 27.03 9.78 o -13 3 2 1237.95 1173.27 17.83 o -11 3 2 36512.54 35655.05 281.49 o -9 3 2 27862.99 27702.18 203.36 o -7 3 2 12030.17 11932.48 90.06 o -5 3 2 18868.20 18325.79 174.77 o -3 3 2 5161.00 5173.04 52.52 o -1 3 2 11023.89 11565.75 111.76 o 1 3 2 1764.07 1876.56 17.86 o 3 3 2 9779.14 10200.14 77.33 o 5 3 2 12483.00 12347.43 93.26 o 7 3 2 2033.31 1736.09 19.05 o 9 3 2 5094.54 4999.23 42.64 o 11 3 2 3349.19 3352.14 39.52 o 13 3 2 805.67 796.40 24.02 o 15 3 2 91.24 102.54 22.24 o 17 3 2 1763.27 1605.08 44.68 o 19 3 2 147.08 174.93 27.64 o -22 4 2 251.77 253.24 23.79 o -20 4 2 634.07 678.75 28.14 o -18 4 2 191.01 191.39 18.81 o 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