#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:14:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181153 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223215.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_2223215_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Fluoro-2-(4-iodophenyl)-3-methylsulfinyl-1-benzofuran ; _journal_coeditor_code VM2001 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2115 _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 105.579 _cell_angle_beta 115.302 _cell_angle_gamma 101.671 _cell_length_a 8.8989 _cell_length_b 9.2370 _cell_length_c 10.3357 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file vm2001Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZA IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.12 _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 0 695.76 682.33 12.16 o 2 0 0 5269.39 5313.36 47.10 o 3 0 0 5300.49 5216.73 48.43 o 4 0 0 2861.29 2808.77 44.62 o 5 0 0 624.59 595.64 12.51 o 6 0 0 4.29 -2.52 3.61 o 7 0 0 320.77 346.02 14.90 o 8 0 0 169.64 185.81 12.10 o 9 0 0 79.55 77.96 14.12 o -9 1 0 6.56 5.12 12.28 o -8 1 0 611.86 636.83 21.71 o -7 1 0 1586.32 1590.71 34.10 o -6 1 0 906.69 957.03 23.58 o -5 1 0 1630.48 1614.16 21.99 o -4 1 0 5930.90 5846.13 54.69 o -3 1 0 1730.78 1724.82 15.95 o -2 1 0 370.08 386.71 8.79 o -1 1 0 2094.89 2118.12 24.02 o 1 1 0 19736.43 19703.42 275.01 o 2 1 0 375.27 372.01 9.55 o 3 1 0 1102.31 1099.29 15.66 o 4 1 0 644.57 660.24 12.67 o 5 1 0 1910.15 1962.63 26.61 o 6 1 0 735.90 751.28 21.00 o 7 1 0 24.44 21.88 7.37 o 8 1 0 111.05 130.70 10.48 o 9 1 0 312.76 374.45 27.32 o -10 2 0 158.13 190.30 19.64 o -9 2 0 277.42 274.88 14.77 o -8 2 0 587.05 590.17 20.80 o -7 2 0 1580.03 1650.25 34.34 o -6 2 0 407.22 405.36 18.11 o -5 2 0 114.12 120.74 7.12 o -4 2 0 491.24 533.88 13.89 o -3 2 0 2799.82 2949.30 34.43 o -2 2 0 1628.25 1655.74 18.16 o -1 2 0 915.92 988.04 14.15 o 0 2 0 78.00 99.60 3.36 o 1 2 0 2998.80 2922.07 28.83 o 2 2 0 5145.68 5006.51 47.17 o 3 2 0 1960.21 2043.66 25.15 o 4 2 0 708.35 738.30 14.32 o 5 2 0 1068.83 1072.29 19.08 o 6 2 0 933.47 943.14 24.58 o 7 2 0 341.86 336.67 15.17 o 8 2 0 232.35 285.75 22.41 o -10 3 0 203.53 225.59 20.87 o -9 3 0 6.56 -2.97 5.99 o -8 3 0 244.42 250.85 13.10 o -7 3 0 36.38 40.03 6.33 o -6 3 0 1773.19 1768.51 37.29 o -5 3 0 3027.42 2954.93 33.45 o -4 3 0 1418.68 1383.30 18.81 o -3 3 0 813.34 857.90 12.97 o -2 3 0 6157.47 6241.08 162.71 o -1 3 0 7728.29 7673.97 85.63 o 0 3 0 1536.85 1591.97 26.24 o 1 3 0 78.95 65.45 4.14 o 2 3 0 9046.26 9333.15 90.65 o 3 3 0 2014.81 2074.10 27.68 o 4 3 0 17.87 20.44 3.88 o 5 3 0 458.32 492.67 13.81 o 6 3 0 509.78 534.16 18.55 o 7 3 0 86.11 85.60 10.44 o 8 3 0 1.73 -11.97 10.13 o -10 4 0 51.61 62.52 8.67 o -9 4 0 783.33 791.11 25.37 o -8 4 0 818.85 850.38 32.38 o -7 4 0 31.39 36.98 6.16 o -6 4 0 997.19 958.52 38.06 o -5 4 0 7582.61 7735.42 72.90 o -4 4 0 2549.38 2463.75 29.10 o -3 4 0 532.72 559.78 12.24 o -2 4 0 4921.36 4549.13 84.18 o -1 4 0 2921.10 2650.34 50.95 o 0 4 0 3725.00 3883.57 38.42 o 1 4 0 47.05 66.00 3.82 o 2 4 0 1001.37 957.60 21.12 o 3 4 0 1179.03 1189.13 19.76 o 4 4 0 703.80 665.24 26.01 o 5 4 0 59.96 57.02 5.32 o 6 4 0 3.40 -4.68 5.67 o -10 5 0 48.41 51.06 14.27 o -9 5 0 646.03 632.07 32.53 o -8 5 0 583.01 605.82 21.05 o -7 5 0 436.66 466.81 17.23 o -6 5 0 846.52 839.66 16.54 o -5 5 0 758.35 732.56 18.36 o -4 5 0 2968.64 3064.74 35.17 o -3 5 0 637.00 646.56 11.96 o -2 5 0 130.95 150.04 7.96 o -1 5 0 2597.10 2332.36 54.63 o 0 5 0 1191.21 1059.16 22.83 o 1 5 0 1304.67 1336.61 30.85 o 2 5 0 250.79 281.17 12.13 o 3 5 0 908.83 839.09 22.09 o 4 5 0 990.34 914.04 32.23 o 5 5 0 1231.66 1230.48 43.58 o 6 5 0 0.12 -12.89 8.59 o -10 6 0 5.19 -1.68 7.67 o -9 6 0 18.85 16.19 6.62 o -8 6 0 557.93 573.40 20.35 o -7 6 0 737.61 739.40 32.84 o -6 6 0 476.55 496.33 12.86 o -5 6 0 184.83 195.57 7.70 o -4 6 0 494.47 461.00 15.40 o -3 6 0 3463.40 3366.78 109.57 o -2 6 0 1426.53 1384.30 28.40 o -1 6 0 196.37 193.63 11.36 o 0 6 0 2921.48 2847.03 45.97 o 1 6 0 1620.19 1590.83 38.98 o 2 6 0 179.12 179.06 10.27 o 3 6 0 98.34 93.53 7.65 o 4 6 0 1095.22 1047.14 32.07 o 5 6 0 55.09 50.03 11.36 o -9 7 0 31.34 36.83 10.44 o -8 7 0 0.72 8.90 7.67 o -7 7 0 637.80 636.57 32.84 o -6 7 0 2559.07 2681.53 46.53 o -5 7 0 359.19 396.51 15.26 o -4 7 0 339.32 332.21 13.94 o -3 7 0 2932.90 2790.08 47.41 o -2 7 0 2940.23 2805.95 63.23 o -1 7 0 6.25 6.29 10.44 o 0 7 0 699.56 670.45 20.62 o 1 7 0 861.53 830.10 39.59 o 2 7 0 178.46 182.54 10.92 o 3 7 0 16.63 15.54 5.15 o 4 7 0 18.90 19.73 18.72 o 5 7 0 17.44 2.46 10.44 o -9 8 0 303.45 307.54 23.33 o -8 8 0 12.62 4.30 7.98 o -7 8 0 956.25 1032.82 45.12 o -6 8 0 549.04 559.55 19.53 o -5 8 0 994.13 987.27 26.62 o -4 8 0 247.76 228.47 12.30 o -3 8 0 135.11 130.59 11.82 o -2 8 0 274.87 307.32 14.37 o -1 8 0 1287.14 1256.91 31.33 o 0 8 0 418.20 391.57 30.85 o 1 8 0 92.46 75.28 8.39 o 2 8 0 808.15 762.85 24.60 o 3 8 0 393.88 414.90 18.10 o 4 8 0 109.88 91.24 18.42 o -8 9 0 29.49 8.29 11.05 o -7 9 0 164.22 153.77 18.72 o -6 9 0 502.50 505.68 19.84 o -5 9 0 738.02 729.61 24.18 o -4 9 0 972.31 908.58 27.03 o -3 9 0 33.18 20.13 5.73 o -2 9 0 366.73 324.37 16.34 o -1 9 0 744.13 732.95 24.47 o 0 9 0 924.65 934.41 33.15 o 1 9 0 4.39 -2.29 5.89 o 2 9 0 597.20 592.02 22.83 o -7 10 0 126.26 158.68 19.64 o -6 10 0 15.07 24.34 9.51 o -5 10 0 705.84 728.40 25.58 o -4 10 0 1049.38 1066.50 31.59 o -3 10 0 140.17 127.74 14.27 o -2 10 0 123.55 123.30 11.35 o -1 10 0 527.33 515.41 21.65 o 0 10 0 187.23 189.19 19.49 o 1 10 0 16.33 -4.70 13.50 o -6 11 0 1.07 1.33 7.88 o -5 11 0 57.88 56.34 9.36 o -4 11 0 199.62 254.89 15.41 o -3 11 0 328.00 328.80 18.09 o -2 11 0 9.53 -3.76 6.98 o 1 -11 1 196.24 228.37 16.42 o 2 -11 1 734.63 709.20 26.53 o 3 -11 1 228.22 217.94 14.45 o 4 -11 1 6.26 12.63 14.27 o 5 -11 1 409.45 429.87 20.28 o 6 -11 1 483.12 512.03 31.92 o -2 -10 1 629.30 595.32 23.90 o -1 -10 1 536.76 487.25 21.06 o 0 -10 1 12.01 13.14 6.27 o 1 -10 1 113.88 132.48 10.84 o 2 -10 1 608.02 604.79 23.16 o 3 -10 1 293.38 311.04 16.36 o 4 -10 1 130.74 128.21 10.89 o 5 -10 1 11.08 6.13 6.08 o 6 -10 1 250.58 280.47 15.33 o 7 -10 1 268.79 309.08 26.40 o -3 -9 1 0.83 -0.97 6.24 o -2 -9 1 166.82 160.35 11.32 o -1 -9 1 187.16 188.00 12.32 o 0 -9 1 792.25 752.49 24.98 o 1 -9 1 9.15 19.80 5.90 o 2 -9 1 2.89 11.46 5.44 o 3 -9 1 1292.72 1243.01 32.27 o 4 -9 1 757.92 756.03 24.04 o 5 -9 1 168.05 187.55 12.16 o 6 -9 1 14.62 6.42 11.20 o 7 -9 1 495.86 501.83 31.31 o 8 -9 1 698.09 726.20 38.98 o -4 -8 1 136.46 138.14 23.33 o -3 -8 1 255.38 219.14 12.90 o -2 -8 1 112.52 115.03 9.43 o -1 -8 1 261.19 262.58 13.53 o 0 -8 1 615.59 585.70 20.15 o 1 -8 1 2286.80 2164.64 42.72 o 2 -8 1 7.12 14.43 5.01 o 3 -8 1 478.67 445.72 17.24 o 4 -8 1 1992.42 2004.39 39.72 o 5 -8 1 1372.82 1405.08 32.37 o 6 -8 1 16.22 8.43 9.67 o 7 -8 1 632.07 678.93 35.30 o 8 -8 1 237.26 261.50 22.10 o 9 -8 1 207.77 220.38 21.18 o -5 -7 1 8.73 -11.05 8.59 o -4 -7 1 84.73 72.90 7.87 o -3 -7 1 1028.90 1034.53 27.75 o -2 -7 1 875.05 825.95 24.02 o -1 -7 1 24.60 24.28 6.91 o 0 -7 1 1961.70 1949.16 37.61 o 1 -7 1 2104.83 2106.94 52.79 o 2 -7 1 499.58 483.22 16.86 o 3 -7 1 10.66 13.83 5.83 o 4 -7 1 1112.30 1105.55 26.32 o 5 -7 1 867.67 923.45 28.08 o 6 -7 1 504.94 514.66 17.46 o 7 -7 1 73.02 93.31 13.50 o 8 -7 1 235.99 260.58 19.95 o 9 -7 1 24.97 11.36 10.74 o -5 -6 1 0.77 -7.37 7.06 o -4 -6 1 209.66 187.00 10.83 o -3 -6 1 575.37 543.98 18.35 o -2 -6 1 1584.39 1497.97 31.58 o -1 -6 1 245.93 236.44 11.14 o 0 -6 1 114.51 122.91 8.17 o 1 -6 1 319.20 307.26 12.37 o 2 -6 1 2080.52 2053.05 47.57 o 3 -6 1 1178.55 1139.99 25.06 o 4 -6 1 925.56 945.86 16.79 o 5 -6 1 937.72 967.42 21.64 o 6 -6 1 2453.41 2491.12 34.08 o 7 -6 1 1456.54 1478.34 33.47 o 8 -6 1 35.69 31.53 6.83 o 9 -6 1 987.39 1024.20 29.83 o -7 -5 1 53.88 32.84 12.89 o -6 -5 1 225.68 231.43 19.34 o -5 -5 1 518.68 511.65 26.40 o -4 -5 1 56.24 67.14 6.25 o -3 -5 1 17.61 8.29 5.52 o -2 -5 1 2096.58 2114.18 36.30 o -1 -5 1 4014.59 3845.33 55.86 o 0 -5 1 796.72 705.46 17.52 o 1 -5 1 570.99 569.81 15.43 o 2 -5 1 2959.72 2726.06 29.76 o 3 -5 1 6811.12 6578.00 92.50 o 4 -5 1 475.32 468.15 12.71 o 5 -5 1 381.58 377.12 10.54 o 6 -5 1 1602.87 1598.51 33.64 o 7 -5 1 1122.68 1122.40 29.93 o 8 -5 1 242.04 240.35 12.91 o 9 -5 1 123.16 133.48 10.74 o -8 -4 1 65.90 87.48 15.65 o -7 -4 1 129.68 166.66 11.94 o -6 -4 1 184.33 173.17 11.28 o -5 -4 1 363.20 371.32 13.76 o -4 -4 1 2510.05 2571.42 33.04 o -3 -4 1 96.55 104.21 5.29 o -2 -4 1 471.92 461.16 9.92 o -1 -4 1 8541.41 8942.40 91.52 o 0 -4 1 6949.15 6945.37 133.21 o 1 -4 1 345.40 371.59 10.97 o 2 -4 1 4971.69 4977.07 66.73 o 3 -4 1 3637.39 3547.26 48.70 o 4 -4 1 488.20 510.89 11.97 o 5 -4 1 67.82 72.99 5.87 o 6 -4 1 216.32 195.65 6.21 o 7 -4 1 681.83 709.26 21.55 o 8 -4 1 358.21 364.73 16.04 o 9 -4 1 74.88 64.46 12.58 o -8 -3 1 549.78 596.71 26.55 o -7 -3 1 730.60 767.00 23.66 o -6 -3 1 74.85 64.26 10.59 o -5 -3 1 3993.44 4004.62 58.50 o -4 -3 1 1244.94 1210.26 19.28 o -3 -3 1 244.52 242.30 7.14 o -2 -3 1 377.89 473.45 9.31 o -1 -3 1 10.47 13.20 3.38 o 0 -3 1 3302.12 3209.87 54.33 o 1 -3 1 5452.74 5341.39 76.59 o 2 -3 1 208.68 246.07 6.15 o 3 -3 1 297.60 304.56 7.42 o 4 -3 1 1524.24 1586.55 22.93 o 5 -3 1 1433.83 1447.30 17.56 o 6 -3 1 479.56 486.58 16.12 o 7 -3 1 104.16 111.44 11.36 o 8 -3 1 1292.21 1365.43 33.10 o 9 -3 1 327.66 286.37 23.63 o -9 -2 1 129.65 136.53 12.37 o -8 -2 1 106.50 116.79 14.58 o -7 -2 1 247.82 247.98 23.94 o -6 -2 1 484.63 540.94 17.90 o -5 -2 1 118.60 120.77 5.68 o -4 -2 1 2171.03 2149.55 26.52 o -3 -2 1 2733.65 2631.96 28.83 o -2 -2 1 4789.29 4918.44 48.80 o -1 -2 1 1065.31 1104.48 13.20 o 0 -2 1 5099.98 5121.12 46.49 o 1 -2 1 12277.78 12067.38 106.08 o 2 -2 1 6060.96 6035.58 53.62 o 3 -2 1 22.25 32.23 2.73 o 4 -2 1 3133.07 3143.64 28.95 o 5 -2 1 2295.27 2217.08 28.42 o 6 -2 1 1026.16 1053.04 25.04 o 7 -2 1 72.10 71.61 8.03 o 8 -2 1 145.65 155.61 16.57 o 9 -2 1 422.78 410.37 27.93 o -9 -1 1 65.83 89.30 10.09 o -8 -1 1 5.78 -0.99 5.63 o -7 -1 1 616.44 609.52 20.03 o -6 -1 1 1167.90 1077.57 25.25 o -5 -1 1 2451.65 2405.47 32.03 o -4 -1 1 320.03 349.95 8.07 o -3 -1 1 7625.86 7664.22 67.38 o -2 -1 1 14392.13 13614.35 150.15 o -1 -1 1 2026.71 2036.97 19.51 o 0 -1 1 838.84 857.98 9.38 o 1 -1 1 14930.30 14383.15 226.36 o 2 -1 1 9100.68 9003.62 128.96 o 3 -1 1 600.67 611.39 10.60 o 4 -1 1 253.75 243.66 7.30 o 5 -1 1 3097.63 3001.66 79.10 o 6 -1 1 262.70 275.51 12.58 o 7 -1 1 202.89 191.48 19.49 o 8 -1 1 0.52 -7.98 8.59 o 9 -1 1 4.38 3.99 10.44 o -9 0 1 675.23 707.58 46.81 o -8 0 1 1.48 3.68 15.65 o -7 0 1 442.65 428.77 16.46 o -6 0 1 2485.69 2379.99 40.58 o -5 0 1 883.25 866.21 14.07 o -4 0 1 1007.56 1094.66 14.85 o -3 0 1 5457.56 5559.13 101.93 o -2 0 1 8090.24 8012.76 126.92 o -1 0 1 3536.84 3525.93 33.22 o 0 0 1 25.97 38.98 2.76 o 1 0 1 417.43 426.97 7.73 o 2 0 1 9406.33 9575.67 81.67 o 3 0 1 2808.68 2727.18 42.87 o 4 0 1 33.39 30.80 3.50 o 5 0 1 27.16 35.83 4.13 o 6 0 1 805.39 840.65 22.32 o 7 0 1 741.32 767.32 22.94 o 8 0 1 243.95 248.00 21.18 o 9 0 1 10.11 31.61 12.89 o -10 1 1 357.68 358.18 19.95 o -9 1 1 305.12 297.16 15.27 o -8 1 1 508.48 490.81 18.63 o -7 1 1 188.90 182.67 10.52 o -6 1 1 582.59 634.86 18.32 o -5 1 1 1189.92 1248.32 17.20 o -4 1 1 773.80 711.78 10.70 o -3 1 1 243.10 250.85 11.09 o -2 1 1 133.78 139.07 3.43 o -1 1 1 989.53 1124.90 20.26 o 0 1 1 5544.98 5652.37 77.42 o 1 1 1 4962.68 5205.94 46.78 o 2 1 1 201.66 162.18 5.27 o 3 1 1 6474.54 6676.86 62.48 o 4 1 1 2786.75 2787.23 33.44 o 5 1 1 196.93 192.81 7.83 o 6 1 1 1448.41 1537.74 32.51 o 7 1 1 771.93 865.24 37.45 o 8 1 1 86.64 108.65 16.27 o -10 2 1 50.67 45.09 18.88 o -9 2 1 177.25 158.56 17.03 o -8 2 1 459.44 490.85 18.29 o -7 2 1 2302.04 2305.35 58.32 o -6 2 1 103.71 109.93 8.14 o -5 2 1 2769.52 2840.50 25.10 o -4 2 1 4008.52 3887.41 38.21 o -3 2 1 6918.61 7002.10 146.41 o -2 2 1 370.01 372.87 6.87 o -1 2 1 3553.86 3841.39 35.79 o 0 2 1 18387.40 18106.05 148.22 o 1 2 1 1928.81 1954.22 27.19 o 2 2 1 632.23 663.51 11.97 o 3 2 1 837.86 814.62 14.69 o 4 2 1 1074.89 1112.26 19.12 o 5 2 1 45.09 43.82 4.77 o 6 2 1 382.86 354.91 14.81 o 7 2 1 206.55 232.04 19.95 o 8 2 1 73.61 91.77 15.65 o -10 3 1 64.18 82.44 15.81 o -9 3 1 10.85 -1.13 5.53 o -8 3 1 1054.30 993.59 26.91 o -7 3 1 2974.02 2895.97 52.33 o -6 3 1 1141.18 1159.23 25.80 o -5 3 1 787.15 739.64 12.91 o -4 3 1 7089.66 6979.22 63.90 o -3 3 1 5257.51 5439.94 125.28 o -2 3 1 1105.27 1120.08 14.69 o -1 3 1 512.75 467.19 8.06 o 0 3 1 2271.88 2129.54 23.79 o 1 3 1 4932.51 5103.06 56.00 o 2 3 1 1653.60 1716.79 49.16 o 3 3 1 38.17 49.10 4.42 o 4 3 1 326.60 349.59 10.68 o 5 3 1 1219.79 1263.16 23.02 o 6 3 1 132.57 159.30 15.96 o 7 3 1 137.58 124.92 16.27 o -10 4 1 257.34 290.42 15.96 o -9 4 1 55.41 56.71 7.87 o -8 4 1 605.42 613.70 20.72 o -7 4 1 1512.24 1451.11 52.33 o -6 4 1 1151.66 1138.79 29.62 o -5 4 1 5.74 9.30 2.51 o -4 4 1 821.09 891.91 14.87 o -3 4 1 885.53 865.24 24.31 o -2 4 1 4026.54 4163.58 47.26 o -1 4 1 357.76 351.01 7.29 o 0 4 1 44.85 46.53 3.38 o 1 4 1 1198.42 1054.60 37.69 o 2 4 1 4087.60 4069.84 44.69 o 3 4 1 1341.58 1378.28 27.59 o 4 4 1 456.07 476.04 16.71 o 5 4 1 913.97 971.11 20.61 o 6 4 1 589.31 654.37 31.92 o -10 5 1 211.80 209.27 13.67 o -9 5 1 5.32 -5.06 6.29 o -8 5 1 724.87 726.48 22.98 o -7 5 1 3.53 1.05 4.14 o -6 5 1 1827.17 1837.03 53.10 o -5 5 1 4519.24 4505.16 92.01 o -4 5 1 787.82 778.53 14.30 o -3 5 1 2670.21 2720.48 31.10 o -2 5 1 3347.09 3272.97 34.78 o -1 5 1 3111.07 3225.67 60.16 o 0 5 1 29.10 28.18 4.66 o 1 5 1 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