#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234302.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_2234302_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 2-(4-Fluorophenyl)-5-iodo-3-phenylsulfinyl-1-benzofuran ; _journal_coeditor_code KJ2197 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1237 _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 103.108 _cell_angle_beta 90.872 _cell_angle_gamma 111.546 _cell_length_a 8.1771 _cell_length_b 9.8877 _cell_length_c 11.8423 _exptl_crystal_F_000 452.00 _reflns_d_resolution_high 0.7691 _[local]_cod_data_source_file kj2197Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1141 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.45 _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 6989.06 6197.61 104.25 o 2 0 0 5553.18 5341.31 91.51 o 3 0 0 2601.90 2540.63 56.16 o 4 0 0 6034.44 6101.62 97.71 o 5 0 0 470.66 448.11 7.38 o 6 0 0 408.02 386.42 7.36 o 7 0 0 82.79 86.17 7.54 o 8 0 0 215.44 223.68 13.64 o 9 0 0 5.86 7.90 4.31 o -10 1 0 88.74 90.12 10.05 o -9 1 0 122.77 138.23 10.77 o -8 1 0 313.69 337.50 16.87 o -7 1 0 474.79 490.79 9.27 o -6 1 0 88.89 89.36 2.79 o -5 1 0 223.79 205.39 4.19 o -4 1 0 933.78 948.85 13.39 o -3 1 0 376.37 389.00 5.59 o -2 1 0 1591.51 1778.23 19.42 o -1 1 0 66.70 61.96 1.12 o 0 1 0 392.49 431.70 7.65 o 1 1 0 2478.71 2627.86 40.16 o 2 1 0 3240.44 3423.13 57.33 o 3 1 0 66.61 76.78 2.36 o 4 1 0 938.39 991.01 25.46 o 5 1 0 138.15 140.50 4.12 o 6 1 0 106.90 116.41 6.64 o 7 1 0 41.20 35.90 5.74 o 8 1 0 72.63 67.86 8.26 o 9 1 0 11.39 20.82 6.10 o -10 2 0 9.11 13.28 5.03 o -9 2 0 4.07 6.82 3.95 o -8 2 0 159.38 169.91 7.35 o -7 2 0 39.93 39.06 2.86 o -6 2 0 169.17 156.34 3.86 o -5 2 0 469.87 456.15 8.10 o -4 2 0 2149.75 2178.50 27.18 o -3 2 0 3172.15 3232.69 38.88 o -2 2 0 8649.83 7839.17 140.27 o -1 2 0 3031.96 3133.12 31.36 o 0 2 0 26626.93 22493.30 281.75 o 1 2 0 9538.08 8950.42 163.27 o 2 2 0 4332.56 4253.24 53.14 o 3 2 0 2899.65 2827.41 38.78 o 4 2 0 4652.07 4896.61 100.22 o 5 2 0 2510.11 2455.43 61.26 o 6 2 0 1276.24 1335.09 35.25 o 7 2 0 132.29 124.94 10.41 o 8 2 0 143.49 137.87 11.49 o 9 2 0 55.71 50.27 8.26 o -10 3 0 316.37 323.85 17.95 o -9 3 0 942.70 970.48 36.26 o -8 3 0 1099.84 1132.11 22.32 o -7 3 0 2107.10 2108.76 35.39 o -6 3 0 819.11 830.71 14.77 o -5 3 0 1596.76 1558.86 21.56 o -4 3 0 388.68 384.92 6.33 o -3 3 0 2336.89 2407.90 31.32 o 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1465.23 1442.63 20.18 o -4 5 0 1371.74 1333.07 17.64 o -3 5 0 1707.71 1772.41 18.26 o -2 5 0 1245.82 1343.06 17.98 o -1 5 0 1870.64 2191.41 28.46 o 0 5 0 553.81 606.91 8.28 o 1 5 0 52.42 64.96 1.92 o 2 5 0 152.70 170.65 3.85 o 3 5 0 1.70 3.56 1.45 o 4 5 0 624.23 675.43 20.87 o 5 5 0 499.88 514.50 23.34 o 6 5 0 7.42 6.46 4.31 o 7 5 0 15.81 28.72 6.82 o -10 6 0 15.72 6.62 3.95 o -9 6 0 12.72 21.92 3.95 o -8 6 0 24.27 25.83 3.67 o -7 6 0 128.06 137.65 6.98 o -6 6 0 2.47 3.61 1.11 o -5 6 0 495.90 497.76 8.39 o -4 6 0 497.71 509.69 7.88 o -3 6 0 761.67 747.75 8.83 o -2 6 0 2.39 9.56 1.00 o -1 6 0 66.52 57.91 3.51 o 0 6 0 82.99 82.16 4.06 o 1 6 0 428.81 464.55 7.92 o 2 6 0 221.67 208.28 5.84 o 3 6 0 1093.21 1143.60 36.20 o 4 6 0 617.28 671.04 28.00 o 5 6 0 445.26 454.90 22.26 o 6 6 0 88.80 87.61 10.41 o -10 7 0 389.08 424.74 21.54 o -9 7 0 805.99 880.51 26.21 o -8 7 0 1293.97 1341.13 41.83 o -7 7 0 1341.80 1320.21 32.24 o -6 7 0 2235.52 2210.82 42.36 o -5 7 0 2193.60 2227.54 42.30 o -4 7 0 1371.45 1344.59 19.06 o -3 7 0 1531.38 1546.38 22.42 o -2 7 0 808.65 813.49 14.47 o -1 7 0 211.90 226.86 4.99 o 0 7 0 72.09 77.47 2.87 o 1 7 0 7.75 13.32 1.40 o 2 7 0 90.25 78.98 3.39 o 3 7 0 185.92 176.83 6.64 o 4 7 0 17.96 25.49 5.74 o 5 7 0 114.57 130.33 11.85 o -10 8 0 155.63 154.03 12.21 o -9 8 0 0.13 2.15 3.23 o -8 8 0 58.30 62.83 8.80 o -7 8 0 6.38 8.90 2.85 o -6 8 0 718.74 736.74 33.03 o -5 8 0 162.99 162.56 8.02 o -4 8 0 90.05 79.00 3.49 o -3 8 0 50.66 52.12 3.71 o -2 8 0 127.73 122.75 4.70 o -1 8 0 96.98 108.10 5.95 o 0 8 0 1.41 5.06 1.77 o 1 8 0 25.05 31.94 4.40 o 2 8 0 30.50 34.47 6.18 o 3 8 0 1.55 2.20 1.60 o 4 8 0 4.86 2.84 2.76 o -9 9 0 161.33 179.88 13.64 o -8 9 0 1089.62 1150.00 43.08 o -7 9 0 109.16 103.76 9.33 o -6 9 0 909.69 957.13 27.29 o -5 9 0 2585.85 2592.30 62.41 o -4 9 0 508.26 507.09 12.14 o -3 9 0 375.63 391.09 10.22 o -2 9 0 640.67 639.24 14.29 o -1 9 0 957.02 908.41 18.90 o 0 9 0 202.07 239.33 11.97 o 1 9 0 194.89 199.65 9.56 o 2 9 0 127.13 125.33 6.03 o 3 9 0 1.03 1.08 3.77 o -9 10 0 7.39 6.10 4.31 o -8 10 0 38.67 51.70 7.54 o -7 10 0 7.77 3.95 3.59 o -6 10 0 177.41 191.01 12.57 o -5 10 0 17.41 10.34 3.17 o -4 10 0 60.59 57.00 4.14 o -3 10 0 173.96 177.74 6.26 o -2 10 0 190.73 176.74 6.35 o -1 10 0 28.10 36.66 3.15 o 0 10 0 1.07 0.56 2.24 o 1 10 0 0.82 0.79 2.32 o 2 10 0 4.24 2.87 2.87 o -8 11 0 100.89 104.48 10.41 o -7 11 0 64.18 50.27 7.54 o -6 11 0 12.25 11.49 4.31 o -5 11 0 157.14 170.60 5.50 o -4 11 0 274.07 285.46 20.47 o -3 11 0 195.41 192.76 6.90 o -2 11 0 246.06 259.35 8.34 o -1 11 0 226.58 188.53 8.99 o 0 11 0 165.25 168.25 8.43 o 1 11 0 149.27 135.34 7.68 o -6 12 0 0.82 3.23 3.95 o -5 12 0 46.89 55.73 6.82 o -4 12 0 7.93 7.90 2.54 o -3 12 0 128.04 140.83 6.20 o -2 12 0 59.71 66.84 9.69 o 1 -12 1 40.81 46.22 4.95 o 2 -12 1 39.23 38.70 5.57 o 3 -12 1 3.43 4.24 2.14 o 4 -12 1 0.48 0.02 1.89 o 5 -12 1 4.39 2.15 1.61 o 6 -12 1 8.10 5.74 3.95 o -1 -11 1 2.31 1.65 2.39 o 0 -11 1 4.65 6.49 2.72 o 1 -11 1 4.79 4.41 2.59 o 2 -11 1 14.85 14.53 2.41 o 3 -11 1 165.93 155.82 5.98 o 4 -11 1 30.79 37.25 5.74 o 5 -11 1 389.80 395.61 11.16 o 6 -11 1 359.88 355.45 18.67 o 7 -11 1 322.87 327.08 18.31 o 8 -11 1 202.71 206.09 14.36 o -2 -10 1 143.76 157.74 6.90 o -1 -10 1 278.82 297.21 20.50 o 0 -10 1 8.17 12.20 2.91 o 1 -10 1 87.96 75.84 6.62 o 2 -10 1 0.41 1.50 1.52 o 3 -10 1 7.73 9.65 3.82 o 4 -10 1 128.09 118.35 5.61 o 5 -10 1 112.95 106.32 3.65 o 6 -10 1 3.81 -0.72 2.87 o 7 -10 1 434.54 394.58 19.75 o 8 -10 1 0.02 0.36 3.23 o 9 -10 1 9.25 9.33 4.67 o -4 -9 1 27.28 31.60 6.10 o -3 -9 1 0.03 1.23 1.57 o -2 -9 1 19.32 21.09 3.41 o -1 -9 1 17.97 25.65 2.83 o 0 -9 1 81.03 95.02 3.68 o 1 -9 1 21.72 22.67 2.01 o 2 -9 1 132.59 121.18 5.37 o 3 -9 1 488.02 489.01 11.52 o 4 -9 1 78.65 81.71 4.31 o 5 -9 1 102.98 113.48 6.80 o 6 -9 1 22.94 25.49 5.03 o 7 -9 1 1408.06 1379.42 48.11 o 8 -9 1 474.05 449.51 21.54 o 9 -9 1 288.01 294.77 17.23 o -5 -8 1 257.14 266.65 11.90 o -4 -8 1 339.14 340.14 12.92 o -3 -8 1 355.14 357.40 13.11 o -2 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333.49 4.27 o 1 1 1 1994.79 2128.31 31.14 o 2 1 1 499.64 542.35 10.18 o 3 1 1 217.99 243.69 6.24 o 4 1 1 46.25 45.78 1.37 o 5 1 1 83.86 83.14 3.43 o 6 1 1 1579.35 1615.67 41.21 o 7 1 1 334.93 317.75 16.52 o 8 1 1 482.19 493.68 23.34 o 9 1 1 139.33 139.67 11.85 o -10 2 1 16.46 15.44 5.39 o -9 2 1 12.75 12.93 4.67 o -8 2 1 29.00 37.75 2.97 o -7 2 1 554.48 594.47 12.80 o -6 2 1 887.48 958.99 15.43 o -5 2 1 1234.51 1282.89 22.04 o -4 2 1 2548.02 2593.78 35.18 o -3 2 1 3138.14 3293.06 40.82 o -2 2 1 874.50 864.19 14.01 o -1 2 1 513.48 509.49 6.45 o 0 2 1 1020.94 977.21 10.23 o 1 2 1 5174.29 5407.66 76.29 o 2 2 1 1219.05 1189.24 14.80 o 3 2 1 2088.31 2013.76 38.30 o 4 2 1 611.47 604.67 10.84 o 5 2 1 1015.83 1012.07 27.42 o 6 2 1 635.91 626.16 25.49 o 7 2 1 622.83 643.75 27.29 o 8 2 1 81.40 73.24 8.62 o -10 3 1 40.94 46.32 6.82 o -9 3 1 362.24 372.93 10.22 o -8 3 1 836.60 853.78 17.89 o -7 3 1 3534.65 3559.36 55.56 o -6 3 1 2764.23 2838.32 38.09 o -5 3 1 4795.02 4933.07 63.81 o -4 3 1 3854.36 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