#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228573.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228573_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(4-Fluorophenyl)-5-iodo-3-isopropylsulfinyl-1-benzofuran ; _journal_coeditor_code SU2229 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3261 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.643 _cell_angle_beta 70.618 _cell_angle_gamma 89.241 _cell_length_a 8.4345 _cell_length_b 9.5874 _cell_length_c 10.9324 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file su2229Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1047 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.82 _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' 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 1 0 0 8296.58 6937.36 94.43 o 2 0 0 961.45 1129.90 13.46 o 3 0 0 481.12 550.04 7.14 o 4 0 0 4008.00 4366.16 57.96 o 5 0 0 416.87 413.66 9.09 o 6 0 0 740.39 763.95 15.47 o 7 0 0 520.11 509.61 13.49 o 8 0 0 75.43 68.54 5.42 o 9 0 0 67.23 72.31 11.92 o 10 0 0 1.00 3.63 3.75 o -10 1 0 116.75 133.61 8.33 o -9 1 0 67.00 64.40 5.76 o -8 1 0 20.75 32.25 11.26 o -7 1 0 62.65 59.56 3.77 o -6 1 0 181.44 191.91 5.04 o -5 1 0 1214.09 1232.19 20.38 o -4 1 0 3700.65 3779.43 57.50 o -3 1 0 2741.27 2867.48 33.01 o -2 1 0 2407.26 2588.49 31.34 o -1 1 0 194.25 223.30 3.09 o 0 1 0 28.11 30.00 0.89 o 1 1 0 11021.01 8013.95 142.50 o 2 1 0 46580.23 29681.26 883.00 o 3 1 0 9527.66 9175.00 160.61 o 4 1 0 2.36 9.95 0.90 o 5 1 0 1590.50 1713.22 31.26 o 6 1 0 602.95 635.03 13.45 o 7 1 0 158.55 168.37 6.33 o 8 1 0 297.11 278.63 11.43 o 9 1 0 135.47 137.45 8.08 o 10 1 0 82.29 99.63 7.73 o -10 2 0 169.43 158.58 19.26 o -9 2 0 166.87 163.04 8.77 o -8 2 0 326.86 326.51 14.77 o -7 2 0 157.36 153.62 5.29 o -6 2 0 99.44 100.14 3.41 o -5 2 0 0.18 2.72 0.84 o -4 2 0 633.04 650.43 10.20 o -3 2 0 3773.23 3713.81 50.79 o -2 2 0 9870.98 8520.77 174.83 o -1 2 0 10267.15 8337.36 114.44 o 0 2 0 3.40 3.60 0.39 o 1 2 0 300.75 277.24 5.53 o 2 2 0 2441.85 2337.48 37.13 o 3 2 0 9146.48 8747.11 165.33 o 4 2 0 4121.73 4227.37 67.43 o 5 2 0 2811.56 2946.73 50.73 o 6 2 0 65.15 61.02 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3161.63 3093.73 75.77 o 3 4 0 2174.61 2221.69 47.31 o 4 4 0 2.97 13.16 2.86 o 5 4 0 764.76 766.12 18.33 o 6 4 0 803.65 795.63 17.44 o 7 4 0 905.85 872.46 23.83 o 8 4 0 189.16 188.52 9.56 o 9 4 0 41.06 30.57 5.55 o -9 5 0 432.42 422.36 18.06 o -8 5 0 138.33 148.92 5.90 o -7 5 0 65.44 64.58 3.22 o -6 5 0 30.63 29.88 2.63 o -5 5 0 39.85 37.70 2.20 o -4 5 0 471.78 439.16 7.87 o -3 5 0 1838.74 1869.58 26.86 o -2 5 0 5868.44 5937.47 80.71 o -1 5 0 1498.86 1433.05 19.20 o 0 5 0 580.63 664.38 11.23 o 1 5 0 1141.48 1073.41 19.26 o 2 5 0 3408.24 3264.95 64.50 o 3 5 0 1756.72 1751.10 36.95 o 4 5 0 1295.91 1329.67 28.86 o 5 5 0 403.49 406.73 10.96 o 6 5 0 50.01 54.66 3.68 o 7 5 0 25.37 23.00 3.69 o 8 5 0 128.80 131.81 8.04 o -9 6 0 281.23 288.73 11.19 o -8 6 0 340.02 351.84 11.12 o -7 6 0 329.39 333.83 8.29 o -6 6 0 642.31 661.16 16.95 o -5 6 0 304.94 276.49 6.65 o -4 6 0 146.60 148.48 3.91 o -3 6 0 83.33 87.19 3.03 o -2 6 0 1803.27 1732.45 23.62 o -1 6 0 3106.56 3064.43 39.63 o 0 6 0 3672.31 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1276.70 28.28 o 4 8 0 394.98 410.31 20.61 o 5 8 0 32.23 24.81 5.22 o 6 8 0 154.37 151.81 11.43 o -7 9 0 216.82 225.47 8.91 o -6 9 0 37.82 30.53 3.46 o -5 9 0 211.23 207.08 7.15 o -4 9 0 34.88 33.27 3.82 o -3 9 0 806.32 768.48 13.73 o -2 9 0 1009.57 971.74 16.34 o -1 9 0 859.75 883.19 13.76 o 0 9 0 459.37 478.00 8.32 o 1 9 0 46.96 55.57 4.28 o 2 9 0 25.77 22.54 2.92 o 3 9 0 257.54 275.69 8.31 o 4 9 0 619.00 627.33 20.86 o 5 9 0 465.05 482.53 23.18 o -6 10 0 168.80 161.51 7.47 o -5 10 0 388.54 395.33 12.13 o -4 10 0 119.63 123.62 6.09 o -3 10 0 208.79 201.29 7.59 o -2 10 0 6.56 6.46 1.34 o -1 10 0 670.96 654.83 15.13 o 0 10 0 1158.33 1165.41 17.70 o 1 10 0 638.48 652.73 19.96 o 2 10 0 116.10 129.57 6.22 o 3 10 0 0.78 0.98 1.67 o 4 10 0 192.82 230.17 14.04 o -4 11 0 280.70 262.25 9.54 o -3 11 0 406.10 412.44 12.43 o -2 11 0 234.10 232.91 8.67 o -1 11 0 45.97 44.14 3.19 o 0 11 0 68.52 66.88 4.16 o 1 11 0 325.60 314.65 12.11 o 2 11 0 503.85 496.22 17.14 o 0 -11 1 206.19 193.76 6.75 o 1 -11 1 254.88 266.78 7.93 o 2 -11 1 155.20 149.21 6.78 o 3 -11 1 6.31 6.09 2.26 o -3 -10 1 114.23 118.40 17.30 o -2 -10 1 44.99 49.90 3.72 o -1 -10 1 71.40 70.97 3.74 o 0 -10 1 57.96 71.18 3.38 o 1 -10 1 327.58 348.85 12.58 o 2 -10 1 899.98 915.54 18.35 o 3 -10 1 254.64 248.19 8.65 o 4 -10 1 40.10 32.26 3.33 o 5 -10 1 18.05 16.29 2.89 o 6 -10 1 202.72 186.55 14.69 o -4 -9 1 49.87 57.79 6.86 o -3 -9 1 165.45 176.06 17.26 o -2 -9 1 665.79 659.48 15.36 o -1 -9 1 476.69 454.05 14.31 o 0 -9 1 71.70 66.97 3.33 o 1 -9 1 82.98 84.42 3.06 o 2 -9 1 197.52 216.49 4.95 o 3 -9 1 978.12 988.54 17.37 o 4 -9 1 1047.69 1004.10 28.52 o 5 -9 1 255.24 236.79 8.48 o 6 -9 1 0.15 0.20 2.18 o 7 -9 1 180.13 167.75 7.53 o -5 -8 1 22.84 21.55 4.90 o -4 -8 1 44.92 47.10 3.31 o -3 -8 1 178.41 198.75 9.01 o -2 -8 1 275.31 286.73 9.64 o -1 -8 1 358.02 378.29 10.54 o 0 -8 1 1429.07 1378.15 21.41 o 1 -8 1 1628.12 1539.82 21.65 o 2 -8 1 0.13 2.96 1.44 o 3 -8 1 238.03 231.88 5.64 o 4 -8 1 412.24 419.19 8.31 o 5 -8 1 1228.81 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695.55 19.97 o -5 0 1 3903.92 3942.40 68.04 o -4 0 1 12009.07 11863.91 214.82 o -3 0 1 2447.01 2581.67 31.99 o -2 0 1 6218.93 6440.87 77.84 o -1 0 1 1757.82 1828.08 23.77 o 0 0 1 265.32 296.27 4.06 o 1 0 1 1388.06 1491.82 17.04 o 2 0 1 3892.96 4067.05 45.81 o 3 0 1 2229.20 2307.09 30.39 o 4 0 1 1066.10 1181.74 17.39 o 5 0 1 2.37 1.86 0.70 o 6 0 1 2332.41 2302.70 41.23 o 7 0 1 1792.01 1791.07 38.21 o 8 0 1 1263.38 1302.34 34.56 o 9 0 1 378.85 367.56 31.51 o 10 0 1 1.73 4.04 2.51 o -10 1 1 156.14 152.20 9.06 o -9 1 1 686.65 713.21 22.50 o -8 1 1 1068.97 1022.87 28.97 o -7 1 1 426.38 418.76 21.38 o -6 1 1 12.35 15.62 1.75 o -5 1 1 589.35 585.22 10.79 o -4 1 1 248.91 205.38 4.26 o -3 1 1 1591.52 1659.97 22.36 o -2 1 1 34558.12 24857.40 649.10 o -1 1 1 661.98 723.42 9.18 o 0 1 1 943.43 929.97 10.59 o 1 1 1 4.09 10.83 1.34 o 2 1 1 7617.47 6911.46 149.58 o 3 1 1 419.40 402.77 5.45 o 4 1 1 5214.57 5242.83 67.50 o 5 1 1 2722.29 2740.67 49.41 o 6 1 1 9.35 16.26 4.27 o 7 1 1 103.01 91.70 3.90 o 8 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