#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:19:41 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181159 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223865.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_2223865_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Fluoro-2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code IS2465 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2608 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.033 _cell_angle_beta 91.516 _cell_angle_gamma 113.533 _cell_length_a 7.9275 _cell_length_b 8.2069 _cell_length_c 10.6822 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file is2465Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZG-S IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 102.40 _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 1.35 3.25 0.07 o 2 0 0 394.89 397.95 3.09 o 3 0 0 13.00 15.41 0.25 o 4 0 0 181.36 213.00 1.74 o 5 0 0 352.04 378.80 3.55 o 6 0 0 226.82 226.65 3.89 o 7 0 0 12.14 11.98 1.72 o 8 0 0 16.07 18.30 2.20 o 9 0 0 44.11 43.73 2.23 o -9 1 0 2.77 2.20 0.95 o -8 1 0 10.59 10.79 2.25 o -7 1 0 188.49 189.59 3.41 o -6 1 0 12.64 13.59 0.36 o -5 1 0 225.18 233.10 2.15 o -4 1 0 1139.78 1110.02 8.40 o -3 1 0 778.20 782.28 6.30 o -2 1 0 3876.29 3479.96 28.16 o -1 1 0 253.02 261.18 2.65 o 0 1 0 1039.10 990.92 24.81 o 1 1 0 417.23 440.51 8.82 o 2 1 0 699.59 759.20 6.91 o 3 1 0 83.07 100.49 0.97 o 4 1 0 986.26 1022.63 9.47 o 5 1 0 6.82 10.95 0.57 o 6 1 0 243.79 239.41 9.10 o 7 1 0 148.10 141.31 6.51 o 8 1 0 119.70 109.89 5.84 o -10 2 0 43.39 43.57 2.21 o -9 2 0 12.55 13.73 1.31 o -8 2 0 46.28 49.78 2.05 o -7 2 0 3.25 3.15 0.28 o -6 2 0 500.48 496.87 4.45 o -5 2 0 436.78 425.87 3.80 o -4 2 0 185.42 181.02 1.79 o -3 2 0 416.83 424.92 3.46 o -2 2 0 10486.44 9309.87 90.44 o -1 2 0 6.41 9.45 0.28 o 0 2 0 3056.75 2804.55 27.77 o 1 2 0 2202.58 2273.50 19.44 o 2 2 0 73.31 86.95 0.93 o 3 2 0 285.59 359.71 3.69 o 4 2 0 116.10 116.02 1.44 o 5 2 0 5.10 3.93 1.05 o 6 2 0 108.30 106.05 5.27 o 7 2 0 24.98 24.14 2.59 o 8 2 0 120.21 101.74 5.75 o -10 3 0 4.29 2.87 1.34 o -9 3 0 60.04 66.11 1.82 o -8 3 0 54.89 60.43 1.56 o -7 3 0 18.19 15.75 0.61 o -6 3 0 27.86 32.89 1.15 o -5 3 0 0.77 1.02 0.31 o -4 3 0 13.67 8.81 0.28 o -3 3 0 529.86 521.40 6.69 o -2 3 0 1145.30 1262.18 14.86 o -1 3 0 400.35 367.30 4.00 o 0 3 0 2917.87 3047.96 46.91 o 1 3 0 160.52 200.94 1.86 o 2 3 0 57.17 57.74 1.01 o 3 3 0 205.92 229.41 2.46 o 4 3 0 231.77 238.17 8.91 o 5 3 0 73.50 75.78 4.12 o 6 3 0 0.31 1.63 1.05 o 7 3 0 0.64 0.57 1.15 o -10 4 0 46.04 46.22 1.81 o -9 4 0 41.31 40.45 2.97 o -8 4 0 5.53 6.45 0.37 o -7 4 0 126.29 127.11 1.46 o -6 4 0 31.88 30.18 0.53 o -5 4 0 1744.45 1701.18 14.11 o -4 4 0 898.18 912.25 8.20 o -3 4 0 326.33 347.69 3.56 o -2 4 0 10.50 8.02 0.43 o -1 4 0 359.47 357.89 4.55 o 0 4 0 1147.33 1211.52 11.48 o 1 4 0 1266.52 1416.74 11.34 o 2 4 0 69.71 67.16 0.82 o 3 4 0 176.36 167.18 6.71 o 4 4 0 58.24 48.28 3.16 o 5 4 0 91.96 79.04 4.50 o 6 4 0 23.61 19.16 2.40 o 7 4 0 51.68 57.77 4.22 o -10 5 0 2.82 1.49 0.64 o -9 5 0 38.40 41.17 1.11 o -8 5 0 134.82 137.37 1.98 o -7 5 0 102.66 100.82 1.33 o -6 5 0 2.63 1.77 0.34 o -5 5 0 90.03 89.33 1.17 o -4 5 0 587.39 622.72 6.19 o -3 5 0 78.06 75.17 2.32 o -2 5 0 7.01 10.23 0.34 o -1 5 0 138.20 147.06 2.18 o 0 5 0 235.42 217.38 2.32 o 1 5 0 163.58 154.66 1.74 o 2 5 0 86.99 71.19 1.82 o 3 5 0 55.93 46.94 3.07 o 4 5 0 5.44 3.45 1.15 o 5 5 0 30.26 25.68 2.59 o 6 5 0 36.62 31.61 3.16 o -10 6 0 12.85 13.98 1.10 o -9 6 0 2.68 2.59 0.54 o -8 6 0 57.09 55.01 1.14 o -7 6 0 0.13 -0.18 0.24 o -6 6 0 17.58 35.34 1.53 o -5 6 0 232.80 225.62 2.78 o -4 6 0 214.31 203.77 2.37 o -3 6 0 1.99 2.28 0.42 o -2 6 0 838.42 856.26 9.82 o -1 6 0 739.12 692.19 7.51 o 0 6 0 60.89 60.96 0.92 o 1 6 0 0.02 0.18 0.18 o 2 6 0 85.60 91.78 4.60 o 3 6 0 71.72 62.27 3.83 o 4 6 0 78.91 71.66 4.41 o 5 6 0 28.98 25.48 2.78 o -9 7 0 28.88 26.67 1.25 o -8 7 0 247.28 239.79 4.04 o -7 7 0 69.26 73.49 1.39 o -6 7 0 6.40 8.38 0.49 o -5 7 0 148.41 141.62 2.02 o -4 7 0 148.43 151.56 2.08 o -3 7 0 233.85 225.97 2.73 o -2 7 0 53.38 59.04 1.15 o -1 7 0 3.07 5.09 0.30 o 0 7 0 15.93 20.51 0.55 o 1 7 0 75.74 89.51 2.88 o 2 7 0 27.30 27.30 2.49 o 3 7 0 124.36 135.37 6.42 o 4 7 0 6.01 5.56 1.63 o -9 8 0 77.29 70.93 1.91 o -8 8 0 46.25 44.25 1.70 o -7 8 0 33.28 33.62 1.60 o -6 8 0 173.20 173.16 3.16 o -5 8 0 1.57 1.33 0.30 o -4 8 0 581.02 588.63 7.35 o -3 8 0 72.47 67.53 1.41 o -2 8 0 178.02 183.72 2.27 o -1 8 0 126.51 133.66 1.89 o 0 8 0 255.39 255.82 8.29 o 1 8 0 5.52 2.30 0.74 o 2 8 0 16.37 18.59 2.20 o -8 9 0 57.18 57.31 1.72 o -7 9 0 38.87 40.21 1.41 o -6 9 0 17.29 16.78 0.97 o -5 9 0 4.19 3.60 0.67 o -4 9 0 67.55 68.39 1.73 o -3 9 0 3.94 6.09 0.51 o -2 9 0 92.28 99.40 1.62 o -1 9 0 87.71 87.65 1.91 o 0 9 0 12.15 17.80 1.39 o 1 9 0 23.75 23.20 1.65 o -6 10 0 22.31 25.47 1.13 o -5 10 0 95.37 98.59 2.26 o -4 10 0 13.48 14.69 0.91 o -3 10 0 51.66 51.61 1.50 o -2 10 0 2.03 0.68 0.70 o -1 10 0 5.52 6.42 1.34 o 1 -10 1 3.02 3.07 1.15 o 2 -10 1 24.80 24.66 1.32 o 3 -10 1 72.25 74.33 1.61 o 4 -10 1 6.68 8.45 0.83 o 5 -10 1 91.07 92.88 2.97 o 6 -10 1 16.31 16.88 1.24 o 7 -10 1 58.07 59.25 2.22 o -1 -9 1 4.56 6.23 1.44 o 0 -9 1 1.93 3.04 0.75 o 1 -9 1 84.29 89.83 1.63 o 2 -9 1 86.08 87.46 1.49 o 3 -9 1 15.21 15.34 0.65 o 4 -9 1 59.20 62.54 3.11 o 5 -9 1 10.19 10.71 1.34 o 6 -9 1 44.58 41.74 1.72 o 7 -9 1 36.55 36.19 1.65 o 8 -9 1 7.40 7.41 0.73 o -3 -8 1 9.59 8.81 1.82 o -2 -8 1 113.65 106.82 5.46 o -1 -8 1 48.77 50.77 2.14 o 0 -8 1 206.78 216.78 5.40 o 1 -8 1 1.68 0.82 0.22 o 2 -8 1 15.29 14.16 0.53 o 3 -8 1 0.77 0.59 0.27 o 4 -8 1 48.09 46.13 1.55 o 5 -8 1 60.96 62.04 1.40 o 6 -8 1 193.74 189.26 3.34 o 7 -8 1 6.05 6.19 0.99 o 8 -8 1 0.65 0.58 0.42 o 9 -8 1 6.42 7.22 0.73 o -4 -7 1 91.63 91.59 5.27 o -3 -7 1 44.43 47.81 3.45 o -2 -7 1 46.53 46.56 3.26 o -1 -7 1 194.40 195.77 4.95 o 0 -7 1 327.97 335.04 3.53 o 1 -7 1 94.99 87.95 1.33 o 2 -7 1 590.19 593.82 7.07 o 3 -7 1 61.35 53.91 1.06 o 4 -7 1 54.60 52.04 1.24 o 5 -7 1 88.77 89.82 1.65 o 6 -7 1 0.96 1.58 0.32 o 7 -7 1 173.19 166.33 2.17 o 8 -7 1 88.93 85.14 2.68 o 9 -7 1 4.81 5.52 0.64 o -5 -6 1 82.35 82.01 4.98 o -4 -6 1 0.23 0.48 0.96 o -3 -6 1 34.65 35.73 2.87 o -2 -6 1 0.03 -0.29 0.67 o -1 -6 1 112.53 106.76 1.34 o 0 -6 1 646.91 688.47 7.49 o 1 -6 1 229.73 225.08 3.65 o 2 -6 1 23.63 21.58 0.59 o 3 -6 1 16.67 16.03 0.59 o 4 -6 1 13.40 10.28 0.46 o 5 -6 1 0.43 0.48 0.21 o 6 -6 1 1082.62 1058.12 9.44 o 7 -6 1 23.17 20.21 0.61 o 8 -6 1 13.27 14.49 0.62 o 9 -6 1 0.17 -0.38 0.38 o 10 -6 1 2.85 1.78 0.67 o -6 -5 1 1.68 0.67 1.15 o -5 -5 1 10.58 7.66 1.63 o -4 -5 1 35.70 36.21 2.87 o -3 -5 1 66.72 67.64 3.74 o -2 -5 1 351.93 330.06 6.38 o -1 -5 1 1015.19 997.19 9.38 o 0 -5 1 248.74 269.80 3.14 o 1 -5 1 5.48 8.28 0.38 o 2 -5 1 97.09 90.08 1.23 o 3 -5 1 581.21 581.06 5.79 o 4 -5 1 259.12 261.20 5.23 o 5 -5 1 12.89 8.53 0.35 o 6 -5 1 10.11 9.75 0.36 o 7 -5 1 31.89 28.65 0.65 o 8 -5 1 12.40 11.88 0.49 o 9 -5 1 0.05 -0.21 0.28 o 10 -5 1 0.16 -0.26 0.55 o -7 -4 1 24.39 20.41 2.59 o -6 -4 1 12.45 10.92 1.82 o -5 -4 1 9.74 8.14 1.53 o -4 -4 1 296.75 265.28 9.96 o -3 -4 1 2.02 2.97 0.35 o -2 -4 1 10.58 15.55 0.33 o -1 -4 1 323.98 321.76 3.25 o 0 -4 1 725.95 720.47 6.95 o 1 -4 1 495.84 523.02 4.94 o 2 -4 1 494.77 515.69 5.28 o 3 -4 1 38.51 46.65 1.64 o 4 -4 1 385.15 408.95 4.57 o 5 -4 1 198.46 208.44 2.45 o 6 -4 1 181.38 171.47 1.80 o 7 -4 1 254.49 250.72 3.65 o 8 -4 1 23.65 23.18 0.74 o 9 -4 1 18.88 19.69 1.13 o 10 -4 1 0.64 0.67 1.15 o -7 -3 1 7.03 5.75 1.53 o -6 -3 1 45.12 41.96 3.16 o -5 -3 1 57.86 56.33 3.45 o -4 -3 1 1.35 0.89 0.48 o -3 -3 1 311.67 331.51 5.86 o -2 -3 1 1342.10 1391.50 14.14 o -1 -3 1 140.15 141.75 1.51 o 0 -3 1 547.90 605.99 5.83 o 1 -3 1 95.51 120.13 1.40 o 2 -3 1 69.05 66.90 0.85 o 3 -3 1 1461.49 1467.32 25.35 o 4 -3 1 71.29 85.31 1.02 o 5 -3 1 94.46 80.99 0.96 o 6 -3 1 504.73 501.75 4.52 o 7 -3 1 15.12 13.77 0.45 o 8 -3 1 45.64 47.12 1.43 o 9 -3 1 13.75 14.14 1.36 o 10 -3 1 4.93 3.83 1.34 o -8 -2 1 4.48 3.26 1.44 o -7 -2 1 54.29 51.64 3.64 o -6 -2 1 59.91 62.75 3.74 o -5 -2 1 209.32 205.18 5.60 o -4 -2 1 136.73 144.72 1.86 o -3 -2 1 330.62 342.35 3.93 o -2 -2 1 0.71 3.23 0.17 o -1 -2 1 1054.13 1049.69 17.04 o 0 -2 1 881.50 968.50 9.21 o 1 -2 1 4046.27 3766.18 39.05 o 2 -2 1 1341.86 1310.48 22.68 o 3 -2 1 95.05 107.59 1.08 o 4 -2 1 23.52 26.94 0.40 o 5 -2 1 210.50 199.30 1.94 o 6 -2 1 0.84 0.05 0.15 o 7 -2 1 268.90 267.60 3.04 o 8 -2 1 30.75 29.21 1.13 o 9 -2 1 52.94 58.58 2.42 o -9 -1 1 1.01 0.96 1.25 o -8 -1 1 105.56 102.32 5.46 o -7 -1 1 0.63 0.67 0.96 o -6 -1 1 66.73 60.54 1.75 o -5 -1 1 0.70 0.26 0.26 o -4 -1 1 41.84 48.11 0.89 o -3 -1 1 134.45 137.59 1.54 o -2 -1 1 1721.46 1720.54 18.86 o -1 -1 1 942.14 934.43 19.83 o 0 -1 1 1180.25 1133.06 15.36 o 1 -1 1 488.73 457.50 6.64 o 2 -1 1 217.93 234.16 1.96 o 3 -1 1 13.41 11.38 0.30 o 4 -1 1 26.65 25.68 0.37 o 5 -1 1 4.28 3.18 0.17 o 6 -1 1 350.60 345.16 3.36 o 7 -1 1 32.04 31.35 1.26 o 8 -1 1 33.42 33.81 1.80 o 9 -1 1 12.28 13.92 1.43 o -9 0 1 107.03 111.86 3.61 o -8 0 1 5.83 3.25 1.39 o -7 0 1 3.75 5.26 0.81 o -6 0 1 269.14 265.41 4.44 o -5 0 1 80.55 78.92 0.73 o -4 0 1 0.13 0.95 0.08 o -3 0 1 41.92 48.66 0.42 o -2 0 1 6860.97 6247.33 51.63 o -1 0 1 228.87 229.72 1.91 o 0 0 1 936.89 829.70 10.49 o 1 0 1 224.33 244.90 2.12 o 2 0 1 1573.67 1531.85 17.68 o 3 0 1 7.18 8.10 0.16 o 4 0 1 119.32 134.09 1.17 o 5 0 1 190.85 188.73 1.75 o 6 0 1 107.67 104.28 2.48 o 7 0 1 0.94 -0.38 0.86 o 8 0 1 0.01 -0.77 0.96 o 9 0 1 22.48 20.60 2.59 o -9 1 1 50.91 52.58 2.30 o -8 1 1 63.45 67.01 1.74 o -7 1 1 103.63 108.72 1.84 o -6 1 1 98.84 114.21 1.58 o -5 1 1 16.81 14.49 0.28 o -4 1 1 0.31 0.03 0.09 o -3 1 1 2942.82 2911.26 31.90 o -1 1 1 342.78 350.61 2.79 o 0 1 1 80.60 83.16 0.74 o 1 1 1 972.01 976.47 12.00 o 2 1 1 600.14 599.49 5.40 o 3 1 1 380.66 413.43 4.14 o 4 1 1 2.60 2.20 0.19 o 5 1 1 132.80 130.76 2.18 o 6 1 1 5.80 5.36 1.25 o 7 1 1 108.73 108.26 5.56 o 8 1 1 40.03 37.94 3.35 o -10 2 1 18.64 16.00 1.92 o -9 2 1 28.12 31.60 1.77 o -8 2 1 74.59 78.42 1.93 o -7 2 1 6.42 5.11 0.32 o -6 2 1 409.91 405.09 3.44 o -5 2 1 1050.92 1063.16 8.48 o -4 2 1 2971.82 3054.25 25.35 o -3 2 1 3.03 5.28 0.37 o -2 2 1 873.58 864.83 7.34 o -1 2 1 786.71 777.91 6.28 o 0 2 1 225.75 228.38 1.93 o 1 2 1 36.57 29.20 0.36 o 2 2 1 1319.95 1404.22 14.83 o 3 2 1 80.90 101.72 1.06 o 4 2 1 137.03 150.35 2.13 o 5 2 1 87.49 85.74 4.31 o 6 2 1 603.95 551.92 18.87 o 7 2 1 108.27 103.37 5.56 o 8 2 1 92.74 92.64 5.56 o -10 3 1 12.72 13.03 1.72 o -9 3 1 50.63 54.66 1.88 o -8 3 1 53.08 53.71 1.26 o -7 3 1 383.15 387.84 3.82 o -6 3 1 15.15 14.89 0.68 o -5 3 1 120.59 115.66 1.25 o -4 3 1 1513.83 1622.01 15.32 o -3 3 1 40.90 53.28 0.80 o -2 3 1 129.57 127.21 1.28 o -1 3 1 1102.39 1109.32 8.93 o 0 3 1 34.52 37.71 0.49 o 1 3 1 251.56 338.90 3.09 o 2 3 1 819.63 808.95 7.12 o 3 3 1 2.41 2.87 0.17 o 4 3 1 63.99 57.29 3.35 o 5 3 1 106.82 105.96 5.27 o 6 3 1 51.21 43.59 3.35 o 7 3 1 60.79 54.42 4.02 o -10 4 1 20.85 24.58 1.36 o -9 4 1 10.24 9.64 0.71 o -8 4 1 3.50 2.87 0.29 o -7 4 1 1.92 2.92 0.30 o -6 4 1 0.33 1.09 0.19 o -5 4 1 112.06 103.90 2.03 o -4 4 1 88.98 96.76 2.29 o -3 4 1 114.58 126.81 1.82 o -2 4 1 687.49 678.21 6.85 o -1 4 1 836.04 904.32 7.87 o 0 4 1 70.58 63.45 0.84 o 1 4 1 970.63 1010.68 8.85 o 2 4 1 62.25 66.32 0.76 o 3 4 1 49.05 54.11 1.51 o 4 4 1 90.26 73.48 4.12 o 5 4 1 8.84 6.51 1.53 o 6 4 1 20.06 20.31 2.49 o 7 4 1 104.74 107.68 6.13 o -10 5 1 7.12 6.68 0.90 o -9 5 1 26.48 30.06 0.93 o -8 5 1 30.99 29.85 0.81 o -7 5 1 198.47 192.60 2.29 o -6 5 1 953.43 943.84 9.07 o -5 5 1 323.62 325.77 3.71 o -4 5 1 0.07 -0.09 0.19 o -3 5 1 345.51 333.75 3.48 o -2 5 1 26.84 30.91 0.50 o -1 5 1 622.58 676.88 6.60 o 0 5 1 349.87 337.60 3.45 o 1 5 1 31.70 31.19 0.55 o 2 5 1 79.21 77.21 1.72 o 3 5 1 56.49 49.24 3.26 o 4 5 1 39.83 32.09 2.78 o 5 5 1 33.90 36.69 3.16 o 6 5 1 84.43 81.14 5.08 o -10 6 1 87.69 85.07 3.93 o -9 6 1 0.49 0.78 0.36 o -8 6 1 0.08 0.17 0.35 o -7 6 1 297.46 291.07 3.54 o -6 6 1 110.46 107.92 1.65 o -5 6 1 476.59 463.99 5.71 o -4 6 1 14.36 15.21 0.53 o -3 6 1 15.15 19.13 0.44 o -2 6 1 164.36 154.78 1.62 o -1 6 1 77.08 74.58 1.08 o 0 6 1 0.61 0.39 0.12 o 1 6 1 298.76 280.66 3.83 o 2 6 1 141.72 131.14 3.70 o 3 6 1 3.58 3.35 1.15 o 4 6 1 34.36 32.29 2.97 o 5 6 1 0.53 0.19 1.15 o -9 7 1 0.21 0.00 0.36 o -8 7 1 6.48 2.96 0.53 o -7 7 1 76.83 70.41 1.50 o -6 7 1 201.47 206.12 2.71 o -5 7 1 4.25 4.29 0.41 o -4 7 1 270.23 286.53 3.44 o -3 7 1 192.58 180.94 2.11 o -2 7 1 49.65 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