#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225109.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_2225109_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran ; _journal_coeditor_code SI2236 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o323 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.360 _cell_angle_beta 98.783 _cell_angle_gamma 104.771 _cell_length_a 7.2806 _cell_length_b 9.4999 _cell_length_c 10.8334 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.7686 _[local]_cod_data_source_file si2236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZT IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.94 _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 2577.45 2584.53 41.21 o 2 0 0 22180.21 20058.69 618.76 o 3 0 0 582.20 611.98 11.06 o 4 0 0 2740.83 2877.40 57.24 o 5 0 0 731.90 738.20 14.99 o 6 0 0 229.20 245.42 5.61 o 7 0 0 351.31 355.76 9.03 o 8 0 0 36.04 41.28 2.34 o -9 1 0 34.82 40.95 2.43 o -8 1 0 604.43 594.15 17.73 o -7 1 0 65.49 59.56 2.70 o -6 1 0 16.13 13.56 1.11 o -5 1 0 4.66 4.81 0.80 o -4 1 0 82.24 134.61 3.53 o -3 1 0 1872.52 2001.42 46.79 o -2 1 0 4795.85 4857.57 110.81 o -1 1 0 502.52 551.51 11.08 o 0 1 0 1277.35 1342.42 26.94 o 1 1 0 530.58 564.61 8.06 o 2 1 0 1358.02 1378.48 23.51 o 3 1 0 473.23 443.78 8.19 o 4 1 0 585.70 566.05 10.43 o 5 1 0 5.51 5.55 0.83 o 6 1 0 5.07 7.03 1.07 o 7 1 0 117.78 109.38 3.18 o 8 1 0 296.54 300.69 8.85 o -9 2 0 42.43 45.33 3.22 o -8 2 0 41.96 39.94 3.48 o -7 2 0 558.35 555.04 16.50 o -6 2 0 733.38 755.64 13.81 o -5 2 0 4.94 6.21 0.70 o -4 2 0 1133.00 1207.34 21.70 o -3 2 0 75.54 102.04 2.08 o -2 2 0 2060.16 2149.94 70.29 o -1 2 0 163.83 175.84 6.15 o 0 2 0 11130.98 10154.95 168.55 o 1 2 0 4315.64 4158.33 97.44 o 2 2 0 514.98 545.23 9.09 o 3 2 0 344.75 308.49 5.33 o 4 2 0 489.55 464.75 7.33 o 5 2 0 1083.95 974.22 16.28 o 6 2 0 12.63 14.29 1.08 o 7 2 0 252.24 255.90 5.78 o 8 2 0 80.78 72.33 3.27 o -9 3 0 24.91 21.90 2.68 o -8 3 0 150.65 160.43 6.06 o -7 3 0 97.39 93.08 4.17 o -6 3 0 240.97 242.37 4.86 o -5 3 0 88.65 79.67 2.19 o -4 3 0 573.93 586.78 11.95 o -3 3 0 2321.27 2351.93 47.02 o -2 3 0 43.24 39.23 1.20 o -1 3 0 2450.82 2666.72 81.62 o 0 3 0 3499.94 3789.02 52.16 o 1 3 0 6227.24 6118.17 129.30 o 2 3 0 770.06 761.45 11.68 o 3 3 0 473.34 503.88 8.53 o 4 3 0 924.39 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247.73 12.03 o 7 5 0 30.27 35.02 3.28 o -9 6 0 32.32 35.38 3.25 o -8 6 0 12.26 9.80 2.62 o -7 6 0 276.02 279.08 9.57 o -6 6 0 772.87 790.15 16.38 o -5 6 0 89.06 95.97 2.45 o -4 6 0 999.46 1059.59 21.54 o -3 6 0 40.58 55.38 1.88 o -2 6 0 2890.69 3058.56 60.93 o -1 6 0 813.16 852.40 17.31 o 0 6 0 156.19 194.30 3.98 o 1 6 0 253.18 280.17 4.29 o 2 6 0 5.99 6.88 0.73 o 3 6 0 311.42 323.57 7.72 o 4 6 0 5.98 7.90 1.04 o 5 6 0 225.43 223.55 13.41 o 6 6 0 185.24 199.72 7.03 o -8 7 0 7.11 6.31 2.19 o -7 7 0 44.90 44.59 2.72 o -6 7 0 34.43 35.87 2.47 o -5 7 0 1455.97 1452.38 26.34 o -4 7 0 246.96 257.12 5.86 o -3 7 0 897.81 907.14 22.01 o -2 7 0 451.91 483.66 10.15 o -1 7 0 155.36 156.00 3.61 o 0 7 0 84.24 101.60 2.30 o 1 7 0 749.12 712.31 11.90 o 2 7 0 694.27 674.43 11.61 o 3 7 0 3.08 4.53 1.39 o 4 7 0 34.87 34.97 2.86 o 5 7 0 54.82 48.86 5.09 o -8 8 0 75.00 83.16 4.11 o -7 8 0 21.39 25.12 2.37 o -6 8 0 191.46 201.14 6.13 o -5 8 0 2.58 2.80 1.27 o -4 8 0 148.92 153.13 4.00 o -3 8 0 35.54 33.63 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32.47 3.22 o -4 -8 1 0.64 2.66 2.26 o -3 -8 1 36.63 36.66 2.07 o -2 -8 1 248.67 259.83 4.92 o -1 -8 1 1121.80 1107.85 25.63 o 0 -8 1 57.19 51.24 2.30 o 1 -8 1 29.71 35.25 2.05 o 2 -8 1 9.59 7.20 1.38 o 3 -8 1 445.32 441.03 10.98 o 4 -8 1 530.25 553.67 13.23 o 5 -8 1 193.69 190.00 4.21 o 6 -8 1 714.09 704.71 17.29 o 7 -8 1 7.72 10.29 2.21 o 8 -8 1 118.97 109.92 9.31 o -5 -7 1 225.50 243.28 7.76 o -4 -7 1 643.67 646.14 21.70 o -3 -7 1 77.56 83.78 2.27 o -2 -7 1 646.96 619.57 17.55 o -1 -7 1 96.88 96.30 2.18 o 0 -7 1 1042.78 968.78 16.62 o 1 -7 1 317.43 327.10 7.04 o 2 -7 1 378.26 354.82 7.63 o 3 -7 1 1370.56 1423.27 28.71 o 4 -7 1 120.10 125.18 3.33 o 5 -7 1 579.38 603.10 11.34 o 6 -7 1 21.26 21.57 2.05 o 7 -7 1 1007.14 1012.14 24.27 o 8 -7 1 227.00 248.83 13.41 o -6 -6 1 0.54 7.25 2.44 o -5 -6 1 547.20 512.50 20.03 o -4 -6 1 35.19 41.58 1.73 o -3 -6 1 1455.29 1481.42 25.75 o -2 -6 1 44.31 47.90 1.27 o -1 -6 1 3703.85 3612.81 66.93 o 0 -6 1 415.06 394.67 6.71 o 1 -6 1 143.04 137.81 3.07 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2.84 o 2 2 1 4981.96 4839.88 79.20 o 3 2 1 1651.64 1635.40 26.84 o 4 2 1 166.33 166.97 3.18 o 5 2 1 379.26 382.26 6.16 o 6 2 1 15.74 18.52 1.20 o 7 2 1 158.35 158.64 4.58 o 8 2 1 3.06 0.62 2.63 o -9 3 1 2.80 2.66 2.38 o -8 3 1 44.58 42.80 3.15 o -7 3 1 14.34 16.91 1.36 o -6 3 1 896.49 896.30 18.33 o -5 3 1 1336.91 1380.51 24.87 o -4 3 1 172.62 165.33 3.30 o -3 3 1 841.65 868.17 17.54 o -2 3 1 913.30 905.81 25.90 o -1 3 1 4214.75 4461.87 88.58 o 0 3 1 125.13 158.59 2.50 o 1 3 1 4098.14 4298.84 57.63 o 2 3 1 659.40 752.11 13.49 o 3 3 1 1745.62 1759.84 27.82 o 4 3 1 51.03 70.21 2.63 o 5 3 1 514.00 510.15 8.82 o 6 3 1 384.52 390.82 7.41 o 7 3 1 63.90 77.86 8.32 o -9 4 1 177.52 182.05 6.92 o -8 4 1 76.04 68.21 3.82 o -7 4 1 75.80 73.56 2.86 o -6 4 1 59.62 52.23 2.05 o -5 4 1 1198.27 1159.97 22.85 o -4 4 1 731.52 735.66 13.46 o -3 4 1 21.57 19.96 1.78 o -2 4 1 4087.56 4441.03 102.16 o -1 4 1 809.19 904.54 18.16 o 0 4 1 2529.57 2814.69 42.62 o 1 4 1 14.93 29.63 1.30 o 2 4 1 3328.08 3498.41 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