#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215296.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_2215296_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Iodo-2-methyl-3-phenylsulfinyl-1-benzofuran ; _journal_coeditor_code WN2192 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3851 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.004 _cell_angle_gamma 90.000 _cell_length_a 12.9995 _cell_length_b 11.5063 _cell_length_c 9.7556 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file wn2192Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07US IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 265.24 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 3 0 0 17768.41 14135.24 322.05 o 4 0 0 13350.74 11464.00 260.95 o 5 0 0 5923.02 5832.56 134.93 o 6 0 0 9224.66 9093.48 234.22 o 7 0 0 5876.53 5735.33 97.51 o 8 0 0 2453.87 2799.81 49.69 o 9 0 0 5661.96 6002.26 116.79 o 10 0 0 1548.43 1663.08 44.55 o 11 0 0 3764.56 3780.60 92.29 o 12 0 0 2397.77 2657.88 68.10 o 13 0 0 1969.18 2125.16 56.65 o 14 0 0 1268.96 1442.87 42.01 o 15 0 0 371.52 430.89 19.09 o 1 1 0 4507.00 4284.60 141.63 o 2 1 0 4010.15 3879.25 96.74 o 3 1 0 20462.05 16167.12 685.47 o 4 1 0 19522.60 16598.24 222.76 o 5 1 0 4922.66 4572.20 56.87 o 6 1 0 20900.52 19316.89 258.97 o 7 1 0 1339.70 1289.37 26.70 o 8 1 0 10875.39 11032.26 145.76 o 9 1 0 459.59 458.52 9.43 o 10 1 0 3146.33 3307.59 47.61 o 11 1 0 9.72 13.58 3.35 o 12 1 0 1218.08 1296.80 26.32 o 13 1 0 102.36 119.78 7.20 o 14 1 0 453.68 489.28 24.82 o 15 1 0 710.12 817.95 29.60 o 0 2 0 2968.96 3210.05 58.63 o 1 2 0 2064.12 2183.84 39.14 o 2 2 0 12014.84 11193.82 244.27 o 3 2 0 997.04 971.52 19.19 o 4 2 0 1222.88 1152.65 16.99 o 5 2 0 74.95 66.88 3.16 o 6 2 0 329.16 302.74 6.25 o 7 2 0 1190.91 1112.32 15.91 o 8 2 0 18.45 78.92 7.64 o 9 2 0 1602.25 1649.29 25.58 o 10 2 0 46.73 52.23 4.28 o 11 2 0 981.19 1004.43 17.51 o 12 2 0 535.32 598.14 15.07 o 13 2 0 536.56 558.21 15.07 o 14 2 0 465.55 529.88 14.85 o 15 2 0 13.95 12.09 4.50 o 1 3 0 25.24 34.56 3.82 o 2 3 0 125.50 148.18 2.38 o 3 3 0 0.91 16.55 1.91 o 4 3 0 215.18 184.13 3.36 o 5 3 0 109.42 94.80 3.58 o 6 3 0 704.12 661.87 16.17 o 7 3 0 78.72 83.23 4.47 o 8 3 0 197.86 179.26 5.06 o 9 3 0 160.98 159.56 5.15 o 10 3 0 348.22 402.87 18.15 o 11 3 0 0.24 0.11 2.68 o 12 3 0 233.11 247.50 7.47 o 13 3 0 109.88 116.06 7.42 o 14 3 0 9.10 13.67 5.73 o 15 3 0 0.08 -3.85 4.26 o 0 4 0 26951.04 27611.75 470.67 o 1 4 0 623.32 648.82 8.96 o 2 4 0 17624.44 17884.80 220.53 o 3 4 0 1413.67 1488.47 19.40 o 4 4 0 5057.00 4932.98 61.95 o 5 4 0 1342.03 1374.22 21.82 o 6 4 0 2603.38 2578.14 58.79 o 7 4 0 3426.71 3320.73 66.69 o 8 4 0 114.98 121.12 4.27 o 9 4 0 2364.75 2332.24 31.23 o 10 4 0 615.46 631.99 14.89 o 11 4 0 1013.90 1047.87 18.34 o 12 4 0 466.49 495.25 11.13 o 13 4 0 827.67 899.35 20.69 o 14 4 0 658.84 758.87 18.44 o 15 4 0 39.61 43.40 5.16 o 1 5 0 11303.81 11559.96 159.47 o 2 5 0 5658.67 6079.48 75.87 o 3 5 0 9547.35 9743.61 120.74 o 4 5 0 12049.86 11720.98 145.07 o 5 5 0 3247.55 2959.81 33.52 o 6 5 0 5992.33 5413.96 87.64 o 7 5 0 1092.40 1052.48 15.31 o 8 5 0 9458.44 8958.58 110.39 o 9 5 0 290.75 290.22 6.78 o 10 5 0 1627.97 1644.57 35.09 o 11 5 0 1.81 4.77 2.30 o 12 5 0 764.09 806.29 15.54 o 13 5 0 89.37 114.45 5.86 o 14 5 0 637.72 677.20 25.46 o 15 5 0 773.27 871.96 30.55 o 0 6 0 45253.60 45510.55 765.58 o 1 6 0 826.01 949.48 16.38 o 2 6 0 9924.61 9631.69 132.99 o 3 6 0 3856.36 4162.29 52.34 o 4 6 0 8022.74 8191.10 101.83 o 5 6 0 3307.54 3192.61 40.77 o 6 6 0 1110.18 1065.13 19.84 o 7 6 0 4988.38 4721.84 59.25 o 8 6 0 528.13 517.74 11.29 o 9 6 0 3588.72 3438.01 56.82 o 10 6 0 155.16 149.04 7.83 o 11 6 0 2000.17 1932.08 79.60 o 12 6 0 990.50 1042.13 46.75 o 13 6 0 1235.41 1290.99 56.35 o 14 6 0 412.27 451.89 19.73 o 1 7 0 3675.09 3907.93 49.48 o 2 7 0 572.72 530.44 8.05 o 3 7 0 5168.18 5543.01 69.45 o 4 7 0 5667.49 5711.25 88.01 o 5 7 0 947.64 983.82 16.82 o 6 7 0 6999.54 6771.52 136.26 o 7 7 0 1116.86 1060.82 18.77 o 8 7 0 1377.29 1313.13 22.78 o 9 7 0 149.80 131.41 7.42 o 10 7 0 2387.46 2243.50 71.57 o 11 7 0 63.08 76.56 10.39 o 12 7 0 421.49 406.09 13.34 o 13 7 0 108.59 129.04 7.06 o 14 7 0 3.39 10.13 10.82 o 0 8 0 1787.31 1890.94 50.28 o 1 8 0 143.17 166.45 5.01 o 2 8 0 1588.95 1737.52 28.12 o 3 8 0 0.62 2.13 1.94 o 4 8 0 290.39 317.92 9.90 o 5 8 0 22.05 50.92 7.64 o 6 8 0 53.98 60.86 11.64 o 7 8 0 206.90 207.83 6.74 o 8 8 0 18.98 12.73 3.00 o 9 8 0 72.77 68.04 4.94 o 10 8 0 145.38 143.08 6.87 o 11 8 0 90.55 73.29 5.52 o 12 8 0 148.12 132.02 7.06 o 13 8 0 222.55 220.26 9.61 o 1 9 0 607.62 581.76 11.44 o 3 9 0 180.47 185.37 5.70 o 4 9 0 246.91 247.63 9.00 o 5 9 0 710.03 649.83 23.55 o 6 9 0 19.58 17.51 3.60 o 7 9 0 106.48 97.83 11.46 o 8 9 0 42.01 36.93 4.95 o 9 9 0 18.47 9.87 4.05 o 10 9 0 91.41 89.89 7.16 o 11 9 0 5.70 2.64 4.58 o 12 9 0 109.25 112.91 14.32 o 0 10 0 6296.27 6738.25 168.66 o 1 10 0 471.25 458.34 9.87 o 2 10 0 3099.49 3191.96 49.69 o 3 10 0 1041.89 1031.31 23.80 o 4 10 0 1120.86 1060.39 24.45 o 5 10 0 867.16 837.36 20.69 o 6 10 0 538.30 533.03 15.52 o 7 10 0 2490.24 2276.41 69.69 o 8 10 0 11.55 11.46 4.50 o 9 10 0 1139.95 1098.41 27.16 o 10 10 0 144.00 130.78 8.97 o 11 10 0 468.31 471.58 18.14 o 1 11 0 4450.33 4703.55 71.96 o 2 11 0 716.46 765.85 19.09 o 3 11 0 3529.57 3603.57 71.21 o 4 11 0 6111.44 6025.21 115.71 o 5 11 0 1002.17 1021.01 24.70 o 6 11 0 3105.15 2926.07 60.06 o 7 11 0 339.14 343.64 12.37 o 8 11 0 2154.52 2051.25 104.06 o 9 11 0 29.92 30.59 6.68 o 10 11 0 1159.16 1113.77 28.76 o 0 12 0 6399.89 6506.81 134.93 o 1 12 0 72.59 57.45 7.96 o 2 12 0 5006.38 5206.00 100.67 o 3 12 0 319.90 313.51 11.25 o 4 12 0 2511.90 2690.89 55.35 o 5 12 0 623.78 602.42 17.53 o 6 12 0 286.66 286.74 11.70 o 7 12 0 1042.47 1071.05 26.96 o 8 12 0 34.47 32.85 5.85 o 9 12 0 1105.02 1051.28 27.41 o 1 13 0 530.47 584.74 14.14 o 2 13 0 743.12 792.72 20.44 o 3 13 0 669.55 721.17 19.34 o 4 13 0 1339.31 1382.43 32.12 o 5 13 0 63.72 72.25 6.96 o 6 13 0 1718.91 1765.19 39.93 o 7 13 0 195.98 224.76 12.73 o 0 14 0 203.86 221.49 14.00 o 1 14 0 18.14 16.66 3.67 o 2 14 0 41.02 57.86 6.51 o 3 14 0 27.23 24.45 4.95 o 4 14 0 54.75 64.87 7.64 o -16 1 1 21.55 26.79 4.95 o -15 1 1 313.58 335.93 11.47 o -14 1 1 267.14 297.32 10.35 o -13 1 1 553.93 642.46 16.23 o -12 1 1 105.05 122.76 6.51 o -11 1 1 3482.41 3670.82 63.46 o -10 1 1 16.57 17.25 2.72 o -9 1 1 3083.00 2978.47 42.59 o -8 1 1 1757.33 1720.69 22.19 o -7 1 1 1790.94 1612.92 20.67 o -6 1 1 34.99 34.85 4.18 o -5 1 1 264.51 249.51 3.88 o -4 1 1 10089.29 10091.63 110.65 o -3 1 1 10352.32 10738.44 119.65 o -2 1 1 5668.81 5656.39 63.81 o -1 1 1 5673.55 5834.80 76.52 o 0 1 1 76.34 99.24 1.21 o 1 1 1 839.10 838.88 10.85 o 2 1 1 15537.53 14793.13 254.48 o 3 1 1 10070.51 9373.94 206.85 o 4 1 1 2637.39 2483.61 37.02 o 5 1 1 679.83 595.59 12.37 o 6 1 1 1678.67 1679.88 30.15 o 7 1 1 254.21 221.03 8.27 o 8 1 1 252.92 315.99 7.59 o 9 1 1 1388.07 1463.43 23.14 o 10 1 1 185.88 190.04 6.48 o 11 1 1 167.70 173.79 8.10 o 12 1 1 875.39 938.94 21.15 o 13 1 1 28.94 30.31 4.71 o 14 1 1 366.24 434.75 13.50 o 15 1 1 0.22 5.73 4.50 o -16 2 1 42.32 40.29 5.73 o -15 2 1 541.98 630.28 16.63 o -14 2 1 422.33 466.86 13.50 o -13 2 1 899.04 972.21 30.55 o -12 2 1 1333.64 1392.46 27.68 o -11 2 1 2.62 7.64 2.57 o -10 2 1 2310.55 2358.12 34.88 o -9 2 1 562.00 555.65 15.31 o -8 2 1 3904.06 3609.24 46.04 o -7 2 1 8248.41 7666.59 161.88 o -6 2 1 12757.01 12196.30 159.66 o -5 2 1 16528.32 15017.33 231.78 o -4 2 1 6171.57 6402.17 78.22 o -3 2 1 22570.29 21280.43 256.93 o -2 2 1 2738.35 2964.03 33.11 o -1 2 1 33416.16 32334.44 447.17 o 0 2 1 7175.06 7824.70 132.76 o 1 2 1 2583.00 2509.63 25.08 o 2 2 1 6939.50 6789.69 88.96 o 3 2 1 3861.47 3922.08 57.09 o 4 2 1 8354.38 8023.03 203.78 o 5 2 1 1208.08 1292.45 22.55 o 6 2 1 16405.34 15101.09 243.25 o 7 2 1 584.93 616.76 15.13 o 8 2 1 14400.25 14635.61 197.73 o 9 2 1 1122.36 1191.14 19.71 o 10 2 1 5629.93 5876.92 82.21 o 11 2 1 405.36 451.04 10.41 o 12 2 1 1434.57 1478.20 29.70 o 13 2 1 594.92 684.76 17.32 o 14 2 1 84.42 84.01 6.96 o 15 2 1 344.82 412.75 13.50 o -15 3 1 836.86 887.49 20.92 o -14 3 1 78.82 98.32 6.96 o -13 3 1 2056.09 2150.33 40.28 o -12 3 1 283.21 333.71 10.57 o -11 3 1 6834.66 6913.90 111.61 o -9 3 1 13020.36 12186.58 148.51 o -8 3 1 494.61 450.49 10.20 o -7 3 1 8486.25 7906.57 125.05 o -6 3 1 3152.69 3085.92 52.27 o -5 3 1 4601.35 4397.43 54.75 o -4 3 1 11891.19 11765.59 156.08 o -3 3 1 78.32 113.47 1.94 o -2 3 1 16647.93 16726.96 183.17 o -1 3 1 2984.20 2973.16 41.80 o 0 3 1 16983.96 16485.93 487.80 o 1 3 1 20570.58 20563.74 224.31 o 2 3 1 55641.89 50670.86 1148.82 o 3 3 1 10096.56 9308.02 224.00 o 4 3 1 6686.12 6334.67 73.96 o 5 3 1 13650.79 13123.06 159.73 o 6 3 1 1733.68 1776.77 23.82 o 7 3 1 7075.82 6924.98 85.84 o 8 3 1 1197.02 1266.26 21.13 o 9 3 1 2260.77 2365.71 39.15 o 10 3 1 4141.27 4477.23 75.99 o 11 3 1 1105.53 1184.30 20.32 o 12 3 1 1185.03 1318.47 22.39 o 13 3 1 16.55 27.00 6.36 o 14 3 1 999.13 1182.22 25.64 o 15 3 1 202.00 201.46 9.67 o -15 4 1 954.42 1094.93 24.29 o -14 4 1 55.27 51.20 5.40 o -13 4 1 2063.02 2245.94 43.28 o -12 4 1 1725.98 1769.25 34.08 o -11 4 1 34.45 36.93 3.10 o -10 4 1 2602.19 2557.97 51.17 o -9 4 1 70.88 65.51 3.78 o -8 4 1 2459.16 2419.77 31.83 o -7 4 1 3952.23 3635.86 64.31 o -6 4 1 5354.22 5274.11 153.42 o -5 4 1 18559.67 18237.91 234.53 o -4 4 1 2584.66 2728.70 30.56 o -3 4 1 14737.45 14720.58 160.09 o -2 4 1 823.45 854.77 13.03 o -1 4 1 22013.76 22339.89 306.57 o 0 4 1 32.44 44.68 1.18 o 1 4 1 12874.65 13110.23 130.84 o 2 4 1 238.95 196.53 3.53 o 3 4 1 5301.65 5472.02 120.83 o 4 4 1 5656.86 5461.02 102.52 o 5 4 1 1674.58 1821.18 27.60 o 6 4 1 10825.17 10625.42 129.91 o 7 4 1 126.95 126.51 5.01 o 8 4 1 6925.89 6890.72 85.60 o 9 4 1 29.79 35.92 3.64 o 10 4 1 4433.35 4569.12 65.05 o 11 4 1 1060.22 1140.87 21.23 o 12 4 1 1679.54 1778.89 28.76 o 13 4 1 983.53 1060.02 23.39 o 14 4 1 46.64 44.03 5.16 o -15 5 1 16.14 3.82 6.36 o -14 5 1 13.29 15.91 5.73 o -13 5 1 199.92 207.52 13.96 o -12 5 1 2.48 -1.05 2.47 o -11 5 1 1083.99 1063.07 20.30 o -10 5 1 428.92 439.29 8.76 o -9 5 1 1944.30 1956.17 26.63 o -8 5 1 475.44 453.18 8.28 o -7 5 1 3089.32 2962.94 49.61 o -5 5 1 2450.40 2589.84 29.27 o -4 5 1 1555.02 1746.64 19.93 o -3 5 1 24.35 26.70 2.85 o -2 5 1 2371.96 2686.51 34.21 o -1 5 1 275.76 288.22 6.28 o 0 5 1 576.25 569.81 7.62 o 1 5 1 14.82 10.70 2.55 o 2 5 1 2129.21 2185.70 24.70 o 3 5 1 2216.20 2194.27 33.03 o 4 5 1 2059.35 2026.69 37.79 o 5 5 1 1243.01 1179.68 14.47 o 6 5 1 1376.11 1412.63 17.29 o 7 5 1 1446.92 1461.93 20.68 o 8 5 1 63.07 71.04 4.71 o 9 5 1 1500.99 1513.63 23.89 o 10 5 1 128.81 135.02 5.24 o 11 5 1 50.89 55.67 3.98 o 12 5 1 420.72 448.67 10.76 o 13 5 1 59.87 64.72 5.33 o 14 5 1 419.65 461.66 13.93 o -14 6 1 36.41 24.19 6.36 o -13 6 1 2.90 0.17 3.41 o -12 6 1 453.39 472.25 21.00 o -11 6 1 0.23 -2.04 2.64 o -10 6 1 121.03 109.84 5.36 o -9 6 1 5.50 6.63 4.86 o -8 6 1 3.55 8.38 4.98 o -7 6 1 12.48 10.99 1.68 o -6 6 1 2274.52 2322.98 29.92 o -5 6 1 350.08 373.76 7.06 o -4 6 1 43.42 46.90 2.76 o -3 6 1 1323.25 1446.96 19.19 o -2 6 1 451.10 528.87 7.79 o -1 6 1 5.79 7.17 2.14 o 0 6 1 31.15 20.70 2.77 o 1 6 1 25.33 18.46 2.39 o 2 6 1 233.22 343.18 6.54 o 3 6 1 1323.24 1333.93 18.07 o 4 6 1 772.34 769.91 10.16 o 5 6 1 234.59 239.44 4.33 o 6 6 1 397.63 382.40 8.67 o 7 6 1 41.40 42.70 3.25 o 8 6 1 367.87 377.45 7.97 o 9 6 1 33.38 33.69 3.66 o 10 6 1 408.48 416.61 8.98 o 11 6 1 192.08 192.35 7.60 o 12 6 1 1.78 7.11 5.73 o 13 6 1 20.21 20.04 4.71 o 14 6 1 21.39 27.37 7.64 o -14 7 1 259.02 255.69 9.51 o -13 7 1 264.59 272.41 13.05 o -12 7 1 22.46 20.21 3.63 o -11 7 1 2918.61 2739.04 103.29 o -10 7 1 8.86 14.52 4.83 o -9 7 1 4287.11 3895.31 76.69 o -8 7 1 1189.63 1139.54 40.29 o -7 7 1 2105.49 2024.43 32.09 o -6 7 1 2716.88 2685.08 76.38 o -5 7 1 1677.55 1690.56 26.62 o -4 7 1 2683.71 2682.87 34.66 o -3 7 1 113.97 110.18 3.11 o -2 7 1 4083.87 4108.84 51.91 o -1 7 1 6.22 6.83 1.24 o 0 7 1 5977.36 6042.24 84.83 o 1 7 1 1647.01 1667.20 25.36 o 2 7 1 6148.17 6618.69 82.72 o 3 7 1 4627.16 4666.88 58.95 o 4 7 1 754.46 745.58 11.23 o 5 7 1 1844.62 1746.74 36.24 o 6 7 1 450.90 409.66 9.27 o 7 7 1 2211.24 2053.64 33.20 o 8 7 1 177.96 174.42 6.53 o 9 7 1 1921.14 1863.98 31.30 o 10 7 1 327.23 334.08 9.80 o 11 7 1 617.21 628.50 25.28 o 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