#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237036.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_2237036_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 5-Fluoro-2-(4-methylphenyl)-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code SU2522 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3338 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.126 _cell_angle_beta 85.091 _cell_angle_gamma 66.773 _cell_length_a 8.0407 _cell_length_b 8.0838 _cell_length_c 11.3517 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file su2522Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1218 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.29 _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 58.28 70.28 0.92 o 2 0 0 194.49 191.96 2.02 o 3 0 0 1.92 4.35 0.22 o 4 0 0 702.04 791.98 8.07 o 5 0 0 9.50 11.76 0.36 o 6 0 0 343.41 343.20 6.32 o 7 0 0 6.33 8.94 1.26 o 8 0 0 2.96 2.72 0.50 o 9 0 0 154.70 156.60 4.64 o -9 1 0 5.99 4.54 0.81 o -8 1 0 56.74 61.45 2.52 o -7 1 0 20.52 19.88 1.21 o -6 1 0 277.55 283.95 7.06 o -5 1 0 62.13 81.63 2.42 o -4 1 0 272.42 266.59 3.69 o -3 1 0 17.70 18.78 0.98 o -2 1 0 49.53 55.70 1.61 o -1 1 0 408.88 432.77 5.03 o 0 1 0 931.42 853.87 8.79 o 1 1 0 137.62 133.55 1.58 o 2 1 0 12608.66 9860.05 115.96 o 3 1 0 2970.50 2662.05 29.77 o 4 1 0 151.28 140.23 7.27 o 5 1 0 58.77 50.95 0.89 o 6 1 0 11.65 17.94 0.41 o 7 1 0 154.24 159.56 6.41 o 8 1 0 23.51 20.64 0.92 o 9 1 0 54.79 53.61 1.97 o 10 1 0 23.31 29.26 1.51 o -8 2 0 13.35 12.11 1.21 o -7 2 0 26.28 24.82 1.61 o -6 2 0 84.94 93.54 3.23 o -5 2 0 48.26 50.65 2.02 o -4 2 0 67.51 76.15 1.13 o -3 2 0 10.00 18.59 0.47 o -2 2 0 258.13 295.54 3.53 o -1 2 0 2283.43 2171.29 24.56 o 0 2 0 2714.68 2395.00 19.64 o 1 2 0 60.64 57.37 0.49 o 2 2 0 8955.94 7325.37 76.51 o 3 2 0 121.68 135.70 1.36 o 4 2 0 6.48 8.66 0.51 o 5 2 0 856.39 896.99 9.31 o 6 2 0 747.26 769.67 8.06 o 7 2 0 3.96 4.04 0.29 o 8 2 0 54.77 53.93 1.46 o 9 2 0 49.82 47.97 1.97 o 10 2 0 15.21 14.77 0.85 o -8 3 0 18.72 19.47 1.72 o -7 3 0 18.25 15.14 1.41 o -6 3 0 44.70 34.81 1.92 o -5 3 0 95.88 94.35 3.33 o -4 3 0 160.82 178.28 3.46 o -3 3 0 302.15 325.01 4.60 o -2 3 0 571.01 610.29 5.70 o -1 3 0 3.17 6.91 0.15 o 0 3 0 2416.36 2401.15 34.91 o 1 3 0 303.66 262.80 1.85 o 2 3 0 328.32 387.58 3.27 o 3 3 0 250.05 242.91 3.11 o 4 3 0 1119.46 1246.44 11.63 o 5 3 0 183.25 171.52 1.94 o 6 3 0 13.45 28.72 2.61 o 7 3 0 260.22 267.51 3.14 o 8 3 0 30.36 27.59 0.89 o 9 3 0 87.03 91.62 2.24 o 10 3 0 19.62 18.94 1.26 o -7 4 0 20.03 15.44 1.51 o -6 4 0 0.49 0.81 0.61 o -5 4 0 53.22 44.40 2.32 o -4 4 0 79.79 66.00 1.59 o -3 4 0 214.06 200.65 2.80 o -2 4 0 77.08 66.95 0.90 o -1 4 0 958.58 1057.86 8.07 o 0 4 0 1165.68 1232.14 8.91 o 1 4 0 396.87 389.70 2.72 o 2 4 0 12.37 12.55 0.26 o 3 4 0 441.69 500.21 4.52 o 4 4 0 1672.12 1733.58 19.63 o 5 4 0 596.91 582.28 5.77 o 6 4 0 55.45 49.56 0.99 o 7 4 0 6.05 5.48 0.37 o 8 4 0 3.43 3.25 0.30 o 9 4 0 2.46 1.76 0.34 o 10 4 0 26.01 30.12 1.41 o -6 5 0 27.47 26.24 2.02 o -5 5 0 43.92 35.32 2.22 o -4 5 0 5.25 4.36 0.60 o -3 5 0 43.92 43.04 1.02 o -2 5 0 134.76 118.84 2.29 o -1 5 0 31.40 29.46 0.48 o 0 5 0 334.30 293.35 2.37 o 1 5 0 29.72 34.94 0.50 o 2 5 0 188.81 191.53 1.63 o 3 5 0 340.04 348.44 3.62 o 4 5 0 125.32 142.76 1.74 o 5 5 0 152.37 158.22 1.97 o 6 5 0 600.26 605.32 6.84 o 7 5 0 151.78 149.41 2.46 o 8 5 0 53.44 53.25 1.26 o 9 5 0 28.58 31.99 1.12 o 10 5 0 2.83 2.72 0.55 o -5 6 0 62.59 64.28 3.23 o -4 6 0 40.36 41.86 1.75 o -3 6 0 36.38 30.84 1.08 o -2 6 0 83.55 92.53 1.60 o -1 6 0 0.60 0.78 0.22 o 0 6 0 59.55 56.73 0.76 o 1 6 0 466.16 436.60 3.45 o 2 6 0 273.24 307.66 2.67 o 3 6 0 2.78 4.51 0.29 o 4 6 0 67.31 66.67 1.08 o 5 6 0 568.76 565.39 7.12 o 6 6 0 351.93 362.16 5.84 o 7 6 0 119.81 123.64 2.37 o 8 6 0 0.38 0.46 0.26 o 9 6 0 17.28 15.79 0.89 o 10 6 0 117.88 118.09 4.60 o -4 7 0 1.18 1.51 0.81 o -3 7 0 126.38 139.96 2.91 o -2 7 0 44.96 41.14 1.40 o -1 7 0 79.41 88.95 1.43 o 0 7 0 117.97 116.53 2.31 o 1 7 0 110.30 119.78 1.40 o 2 7 0 40.40 36.23 0.65 o 3 7 0 479.81 469.82 4.48 o 4 7 0 426.25 441.89 4.70 o 5 7 0 0.80 0.32 0.17 o 6 7 0 89.87 89.97 1.85 o 7 7 0 43.57 47.02 1.38 o 8 7 0 1.87 0.78 0.33 o 9 7 0 16.30 17.75 0.99 o 10 7 0 32.07 28.67 1.35 o -3 8 0 32.38 31.38 2.02 o -2 8 0 9.98 10.87 0.90 o -1 8 0 9.02 13.51 0.72 o 0 8 0 294.31 287.14 4.63 o 1 8 0 105.41 109.71 2.27 o 2 8 0 21.30 21.06 0.68 o 3 8 0 22.76 27.69 0.67 o 4 8 0 88.66 89.05 1.64 o 5 8 0 271.19 271.72 3.62 o 6 8 0 241.83 251.97 3.91 o 7 8 0 2.20 1.67 0.39 o 8 8 0 80.78 72.25 1.81 o 9 8 0 39.40 38.46 1.31 o -1 9 0 87.24 81.24 1.93 o 0 9 0 13.68 13.07 0.77 o 1 9 0 12.57 11.37 0.86 o 2 9 0 88.16 90.16 2.06 o 3 9 0 42.32 44.16 0.85 o 4 9 0 115.39 124.78 2.13 o 5 9 0 2.05 3.24 0.45 o 6 9 0 162.55 164.12 3.42 o 7 9 0 1.77 1.33 0.40 o 8 9 0 121.47 121.64 4.08 o 1 10 0 25.06 24.62 1.07 o 2 10 0 7.25 7.16 0.61 o 3 10 0 19.22 21.15 1.46 o 4 10 0 39.29 40.06 1.91 o 5 10 0 0.01 0.07 0.35 o 6 10 0 78.62 89.38 2.44 o 7 10 0 19.12 18.45 1.31 o -6 -10 1 77.91 78.89 3.28 o -5 -10 1 5.80 7.41 0.75 o -4 -10 1 107.58 113.04 3.53 o -3 -10 1 2.28 1.74 0.31 o -2 -10 1 18.63 20.84 0.97 o -8 -9 1 127.80 136.53 4.71 o -7 -9 1 89.32 86.91 2.62 o -6 -9 1 0.21 0.25 0.43 o -5 -9 1 177.18 173.33 3.85 o -4 -9 1 9.61 7.78 0.72 o -3 -9 1 4.00 5.20 0.87 o -2 -9 1 132.39 132.99 2.67 o -1 -9 1 0.09 0.47 0.35 o 0 -9 1 3.23 3.33 0.79 o 1 -9 1 118.25 126.39 2.57 o -9 -8 1 7.86 4.69 0.79 o -8 -8 1 23.94 21.40 0.99 o -7 -8 1 14.93 14.83 0.82 o -6 -8 1 55.63 58.12 1.93 o -5 -8 1 168.69 171.42 2.93 o -4 -8 1 19.95 20.21 0.78 o -3 -8 1 109.16 109.74 2.05 o -2 -8 1 10.55 10.94 0.61 o -1 -8 1 53.78 58.61 1.53 o 0 -8 1 21.32 20.77 2.05 o 1 -8 1 30.14 35.32 1.95 o 2 -8 1 8.98 9.63 0.92 o 3 -8 1 9.22 12.86 1.02 o -9 -7 1 140.84 137.32 3.68 o -8 -7 1 7.28 8.06 0.67 o -7 -7 1 290.37 287.36 4.35 o -6 -7 1 70.93 68.62 1.57 o -5 -7 1 23.48 24.44 0.94 o -4 -7 1 9.65 8.84 0.43 o -3 -7 1 4.52 3.34 0.24 o -2 -7 1 0.13 0.41 0.15 o -1 -7 1 15.34 14.68 0.54 o 0 -7 1 117.27 120.41 3.28 o 1 -7 1 9.64 14.91 0.66 o 2 -7 1 142.13 143.98 2.65 o 3 -7 1 32.63 32.95 1.23 o 4 -7 1 14.05 13.62 1.61 o -10 -6 1 27.71 27.07 1.97 o -9 -6 1 2.65 1.86 0.46 o -8 -6 1 153.93 158.53 2.73 o -7 -6 1 223.31 217.95 3.42 o -6 -6 1 1.83 1.74 0.33 o -5 -6 1 423.78 417.08 4.43 o -4 -6 1 2.24 2.61 0.24 o -3 -6 1 3.62 7.06 0.28 o -2 -6 1 235.47 228.76 2.23 o -1 -6 1 4.57 4.73 0.27 o 0 -6 1 11.86 10.68 0.39 o 1 -6 1 291.47 275.36 3.02 o 2 -6 1 28.65 29.74 0.80 o 3 -6 1 69.89 59.50 1.60 o 4 -6 1 110.03 104.59 3.03 o 5 -6 1 1.80 1.11 0.71 o -10 -5 1 22.48 22.30 2.22 o -9 -5 1 3.30 4.75 0.71 o -8 -5 1 26.71 26.73 1.07 o -7 -5 1 72.35 70.63 1.66 o -6 -5 1 120.46 122.75 2.11 o -5 -5 1 145.73 150.84 2.17 o -4 -5 1 3.14 2.33 0.26 o -3 -5 1 274.88 270.46 2.64 o -2 -5 1 0.00 0.22 0.09 o -1 -5 1 1047.45 1144.32 8.33 o 0 -5 1 294.37 290.73 2.50 o 1 -5 1 21.61 19.03 0.37 o 2 -5 1 92.82 82.01 1.27 o 3 -5 1 106.40 88.89 1.69 o 4 -5 1 11.59 8.95 0.56 o 5 -5 1 45.81 45.51 2.52 o 6 -5 1 18.03 14.13 1.51 o -10 -4 1 8.52 6.91 0.65 o -9 -4 1 210.42 206.33 4.48 o -8 -4 1 47.39 52.91 1.68 o -7 -4 1 44.85 41.86 1.14 o -6 -4 1 30.75 39.74 0.95 o -5 -4 1 7.09 5.59 0.38 o -4 -4 1 14.38 13.73 0.42 o -3 -4 1 30.10 34.25 0.51 o -2 -4 1 282.66 282.95 2.24 o -1 -4 1 546.37 633.27 4.28 o 0 -4 1 391.07 400.83 2.95 o 1 -4 1 1093.65 1180.59 8.98 o 2 -4 1 78.06 80.82 1.24 o 3 -4 1 80.52 82.99 1.60 o 4 -4 1 0.24 0.74 0.81 o 5 -4 1 62.34 53.28 2.52 o 6 -4 1 0.06 0.61 0.61 o 7 -4 1 69.16 69.32 3.23 o -10 -3 1 52.47 52.01 1.72 o -9 -3 1 38.03 41.06 1.38 o -8 -3 1 5.21 7.27 0.56 o -7 -3 1 880.35 878.54 10.62 o -6 -3 1 413.79 421.58 4.69 o -5 -3 1 16.25 19.18 0.47 o -4 -3 1 12.26 16.45 0.40 o -3 -3 1 68.97 79.66 1.06 o -2 -3 1 83.30 87.03 0.87 o -1 -3 1 1457.75 1499.42 9.84 o 0 -3 1 12.84 11.27 0.20 o 1 -3 1 486.44 621.84 4.79 o 2 -3 1 552.38 569.59 5.91 o 3 -3 1 8.82 9.19 0.66 o 4 -3 1 91.09 98.06 2.13 o 5 -3 1 29.11 34.00 1.82 o 6 -3 1 25.00 19.88 1.51 o 7 -3 1 0.95 0.91 0.61 o 8 -3 1 24.72 28.66 2.02 o -10 -2 1 19.75 19.00 1.21 o -9 -2 1 57.31 59.49 1.80 o -8 -2 1 100.51 104.65 3.88 o -7 -2 1 1.66 0.13 0.55 o -6 -2 1 0.05 0.47 0.12 o -5 -2 1 1417.73 1475.01 15.05 o -4 -2 1 4145.03 4021.15 55.76 o -3 -2 1 6.91 9.03 0.86 o -2 -2 1 2113.11 2049.52 35.44 o -1 -2 1 1327.66 1318.18 12.54 o 0 -2 1 446.80 447.39 3.27 o 1 -2 1 182.97 175.49 1.52 o 2 -2 1 1238.67 1223.40 24.72 o 3 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110.54 1.09 o 2 0 1 1100.25 1024.61 16.75 o 3 0 1 22.96 22.71 0.31 o 4 0 1 98.30 93.73 1.16 o 5 0 1 603.02 632.76 7.36 o 6 0 1 82.85 74.51 1.48 o 7 0 1 37.01 34.11 1.41 o 8 0 1 31.85 31.89 1.51 o 9 0 1 82.97 77.80 2.72 o -9 1 1 40.65 39.55 2.12 o -8 1 1 119.59 128.15 4.14 o -7 1 1 20.69 20.08 1.21 o -6 1 1 28.81 25.93 1.31 o -5 1 1 78.40 79.76 2.03 o -4 1 1 6.00 5.16 0.33 o -3 1 1 86.14 90.55 3.48 o -2 1 1 1524.69 1447.36 25.56 o -1 1 1 1339.17 1258.08 14.84 o 0 1 1 1850.29 1645.06 12.77 o 1 1 1 497.19 464.63 7.93 o 2 1 1 577.78 616.39 6.39 o 3 1 1 51.60 53.96 0.83 o 4 1 1 589.48 623.04 7.49 o 5 1 1 77.10 90.48 1.80 o 6 1 1 4.69 3.50 0.21 o 7 1 1 203.08 199.40 3.23 o 8 1 1 5.30 5.66 0.86 o 9 1 1 1.52 2.18 0.46 o 10 1 1 2.43 2.52 0.50 o -8 2 1 7.43 9.99 1.11 o -7 2 1 70.42 68.21 2.83 o -6 2 1 2.31 2.72 0.61 o -5 2 1 64.08 59.03 2.22 o -4 2 1 483.84 498.43 6.85 o -3 2 1 347.75 375.24 4.46 o -2 2 1 1.47 0.22 0.13 o -1 2 1 1120.25 1109.29 11.95 o 0 2 1 430.34 483.83 3.84 o 1 2 1 3829.45 3375.39 25.39 o 2 2 1 6.84 2.94 0.30 o 3 2 1 34.50 30.88 0.68 o 4 2 1 0.04 0.33 0.16 o 5 2 1 290.25 271.68 3.69 o 6 2 1 198.22 184.26 3.27 o 7 2 1 14.57 14.81 0.34 o 8 2 1 53.49 52.16 1.21 o 9 2 1 9.86 11.53 1.16 o 10 2 1 43.66 43.37 1.47 o -8 3 1 6.01 8.98 1.21 o -7 3 1 3.18 3.03 0.81 o -6 3 1 60.98 63.37 2.72 o -5 3 1 41.17 37.33 1.92 o -4 3 1 0.01 0.05 0.21 o -3 3 1 138.75 142.45 2.02 o -2 3 1 1006.08 1059.83 9.90 o -1 3 1 305.39 302.52 2.32 o 0 3 1 503.23 568.82 4.18 o 1 3 1 19.56 13.83 0.22 o 2 3 1 712.17 747.55 6.54 o 3 3 1 1326.87 1343.54 13.48 o 4 3 1 291.87 304.60 3.10 o 5 3 1 11.95 7.84 0.26 o 6 3 1 76.95 68.57 0.93 o 7 3 1 36.34 31.12 0.84 o 8 3 1 47.75 50.03 1.02 o 9 3 1 79.33 76.29 1.97 o 10 3 1 0.77 0.73 0.29 o -7 4 1 11.91 12.71 1.41 o -6 4 1 7.43 7.47 1.11 o -5 4 1 1.78 1.41 0.61 o -4 4 1 562.17 551.13 7.94 o -3 4 1 25.06 26.61 0.71 o -2 4 1 1.60 4.36 0.25 o -1 4 1 185.10 174.70 1.46 o 0 4 1 173.36 178.47 1.43 o 1 4 1 401.52 431.84 3.00 o 2 4 1 473.35 529.08 4.11 o 3 4 1 4.42 3.03 0.21 o 4 4 1 35.01 36.95 1.15 o 5 4 1 1088.18 1084.45 10.28 o 6 4 1 6.58 7.01 0.52 o 7 4 1 167.83 169.64 2.36 o 8 4 1 12.61 13.27 0.53 o 9 4 1 48.99 50.46 2.02 o 10 4 1 62.67 62.63 1.56 o -6 5 1 0.06 0.10 0.61 o -5 5 1 1.05 1.11 0.71 o -4 5 1 47.07 50.19 1.35 o -3 5 1 29.99 31.03 0.95 o -2 5 1 474.68 439.97 4.87 o -1 5 1 1456.71 1444.97 10.99 o 0 5 1 197.92 214.06 1.81 o 1 5 1 12.74 10.44 0.26 o 2 5 1 279.57 259.69 2.11 o 3 5 1 89.48 86.73 1.19 o 4 5 1 347.70 363.60 3.78 o 5 5 1 21.56 17.26 0.85 o 6 5 1 2.12 2.68 0.30 o 7 5 1 83.53 80.84 1.45 o 8 5 1 190.92 193.35 3.02 o 9 5 1 50.16 48.07 1.35 o 10 5 1 0.21 0.49 0.36 o -5 6 1 109.29 107.77 4.44 o -4 6 1 0.45 0.10 0.61 o -3 6 1 64.41 64.97 1.66 o -2 6 1 11.68 12.01 0.54 o -1 6 1 8.29 7.44 0.32 o 0 6 1 81.38 101.48 1.12 o 1 6 1 985.27 991.00 7.32 o 2 6 1 115.35 119.67 1.23 o 3 6 1 2.02 2.33 0.20 o 4 6 1 23.05 18.15 0.61 o 5 6 1 36.00 34.31 0.96 o 6 6 1 181.82 178.24 2.58 o 7 6 1 23.49 21.80 0.75 o 8 6 1 22.98 20.90 0.75 o 9 6 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