#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232228.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_2232228_Fobs loop_ _publ_author_name 'Seo, Pil Ja' 'Choi, Hong Dae' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 2-(3-Fluorophenyl)-3-methylsulfanyl-5-phenyl-1-benzofuran ; _journal_coeditor_code FF2033 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3006 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.770 _cell_angle_beta 87.589 _cell_angle_gamma 80.061 _cell_length_a 4.7692 _cell_length_b 9.6442 _cell_length_c 17.4049 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file ff2033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1127 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.11 _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 0 853.97 860.16 20.13 o 2 0 0 34.72 42.13 2.25 o 3 0 0 85.22 89.92 4.12 o 4 0 0 12.43 10.68 1.19 o 5 0 0 4.11 3.07 0.81 o 6 0 0 103.69 116.35 6.30 o -5 1 0 117.24 117.29 2.82 o -4 1 0 134.32 132.62 2.80 o -3 1 0 161.36 131.97 5.44 o -2 1 0 1608.64 1580.43 26.21 o -1 1 0 1364.92 1374.17 15.47 o 0 1 0 1190.83 1113.28 14.07 o 1 1 0 0.37 1.21 0.11 o 2 1 0 4.65 3.77 0.46 o 3 1 0 14.45 17.06 1.12 o 4 1 0 0.40 0.73 0.49 o 5 1 0 7.76 9.23 0.87 o -5 2 0 60.17 59.75 2.07 o -4 2 0 94.83 94.59 4.71 o -3 2 0 289.42 262.33 5.92 o -2 2 0 196.91 182.15 2.59 o -1 2 0 3.55 6.76 0.32 o 0 2 0 25.34 25.81 0.55 o 1 2 0 2521.36 2517.96 41.01 o 2 2 0 659.88 653.48 5.72 o 3 2 0 47.47 59.88 1.84 o 4 2 0 40.28 46.78 1.42 o 5 2 0 7.84 9.26 0.84 o -5 3 0 79.12 73.02 2.68 o -4 3 0 283.91 275.42 7.30 o -3 3 0 213.08 212.31 3.13 o -2 3 0 0.71 -0.17 0.17 o -1 3 0 10.95 9.15 0.51 o 0 3 0 20.30 29.86 0.80 o 1 3 0 2227.34 2141.51 19.09 o 2 3 0 10.68 14.74 0.37 o 3 3 0 7.50 13.60 0.45 o 4 3 0 343.59 343.85 3.87 o 5 3 0 44.86 42.22 1.49 o 6 3 0 18.17 14.77 1.17 o -5 4 0 5.10 8.07 1.19 o -4 4 0 331.42 320.42 6.15 o -3 4 0 222.53 216.05 3.14 o -2 4 0 365.34 375.93 4.12 o -1 4 0 254.13 240.18 3.45 o 0 4 0 328.53 365.52 3.66 o 1 4 0 98.01 93.84 1.32 o 2 4 0 151.96 144.53 1.74 o 3 4 0 204.89 201.85 2.09 o 4 4 0 206.87 202.48 3.16 o 5 4 0 166.60 150.45 5.09 o 6 4 0 249.38 246.79 8.74 o -5 5 0 46.30 52.41 2.38 o -4 5 0 116.89 106.22 2.33 o -3 5 0 37.87 34.35 1.11 o -2 5 0 136.79 142.05 2.34 o -1 5 0 107.61 98.42 1.50 o 0 5 0 904.84 955.08 8.82 o 1 5 0 5.03 13.43 0.46 o 2 5 0 826.14 875.81 8.88 o 3 5 0 469.54 450.22 4.76 o 4 5 0 622.86 603.78 9.10 o 5 5 0 99.52 87.50 2.93 o 6 5 0 33.75 31.24 3.19 o -4 6 0 4.30 2.89 0.56 o -3 6 0 0.03 -0.23 0.32 o -2 6 0 429.13 399.89 4.91 o -1 6 0 2.22 3.77 0.38 o 0 6 0 465.60 440.82 4.57 o 1 6 0 476.03 516.37 5.12 o 2 6 0 169.62 173.31 2.68 o 3 6 0 82.55 86.10 1.81 o 4 6 0 9.54 8.51 0.54 o 5 6 0 58.05 60.27 2.58 o -4 7 0 6.76 7.47 0.86 o -3 7 0 118.64 116.96 2.76 o -2 7 0 253.22 246.83 3.10 o -1 7 0 222.66 221.78 3.17 o 0 7 0 213.38 224.77 2.82 o 1 7 0 275.88 297.05 3.36 o 2 7 0 344.59 359.68 11.29 o 3 7 0 53.45 49.43 2.02 o 4 7 0 118.58 114.91 3.38 o 5 7 0 66.77 67.46 4.43 o -4 8 0 2.28 1.71 0.93 o -3 8 0 22.89 19.69 1.23 o -2 8 0 32.97 28.11 0.93 o -1 8 0 91.23 87.96 1.95 o 0 8 0 1633.92 1625.92 15.00 o 1 8 0 360.93 354.49 5.55 o 2 8 0 38.67 38.93 1.70 o 3 8 0 22.18 23.55 1.53 o 4 8 0 26.91 29.56 3.77 o 5 8 0 130.82 127.78 6.68 o -3 9 0 140.39 147.94 3.54 o -2 9 0 34.50 31.20 2.14 o -1 9 0 29.19 30.78 1.48 o 0 9 0 492.95 489.27 8.23 o 1 9 0 229.04 213.84 4.04 o 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22.04 24.62 0.69 o -1 -5 1 12.20 5.99 0.36 o 0 -5 1 917.18 918.93 8.54 o 1 -5 1 33.00 28.05 0.86 o 2 -5 1 301.65 290.58 4.42 o 3 -5 1 67.21 63.27 1.52 o 4 -5 1 18.08 17.21 0.90 o 5 -5 1 0.20 -0.22 0.66 o -6 -4 1 7.57 4.66 1.01 o -5 -4 1 11.29 12.77 0.81 o -4 -4 1 27.53 29.39 1.22 o -3 -4 1 967.95 992.70 8.99 o -2 -4 1 833.84 874.31 8.60 o -1 -4 1 992.03 1005.42 10.04 o 0 -4 1 0.04 1.61 0.21 o 1 -4 1 136.32 168.71 2.67 o 2 -4 1 196.82 196.97 3.35 o 3 -4 1 0.00 -0.32 0.35 o 4 -4 1 0.10 -0.33 0.41 o 5 -4 1 4.75 5.29 1.10 o -6 -3 1 51.46 48.89 2.18 o -5 -3 1 46.50 45.65 1.26 o -4 -3 1 69.14 66.25 1.27 o -3 -3 1 313.56 305.44 4.05 o -2 -3 1 634.00 625.24 5.72 o -1 -3 1 244.41 247.05 2.66 o 0 -3 1 975.06 964.43 8.09 o 1 -3 1 21.07 30.40 0.82 o 2 -3 1 1038.98 1129.18 13.27 o 3 -3 1 148.60 152.70 2.25 o 4 -3 1 20.82 16.61 1.44 o 5 -3 1 161.97 153.36 4.45 o -5 -2 1 78.09 74.94 2.83 o -4 -2 1 158.50 150.74 2.51 o -3 -2 1 386.46 373.31 4.86 o -2 -2 1 677.34 729.85 6.88 o -1 -2 1 6476.68 5694.68 47.71 o 0 -2 1 124.87 141.90 1.47 o 1 -2 1 312.49 300.07 3.39 o 2 -2 1 5.47 10.65 0.48 o 3 -2 1 151.93 139.41 3.14 o 4 -2 1 294.96 290.18 7.31 o 5 -2 1 13.57 14.19 1.06 o -6 -1 1 218.59 242.03 9.48 o -5 -1 1 2.10 1.37 0.53 o -4 -1 1 6.37 8.12 0.80 o -3 -1 1 26.29 23.01 1.87 o -2 -1 1 128.97 127.62 4.20 o -1 -1 1 766.26 811.84 7.52 o 0 -1 1 305.89 301.97 3.22 o 1 -1 1 1350.35 1367.62 13.86 o 2 -1 1 471.14 445.03 12.09 o 3 -1 1 324.62 323.05 5.61 o 4 -1 1 261.70 260.08 6.65 o 5 -1 1 52.63 49.86 1.53 o -6 0 1 21.75 30.31 3.34 o -5 0 1 9.31 8.07 1.04 o -4 0 1 1.48 2.49 1.17 o -3 0 1 6.71 4.27 1.09 o -2 0 1 86.10 75.62 3.11 o -1 0 1 0.01 0.12 0.05 o 1 0 1 568.56 573.02 7.93 o 2 0 1 2.43 1.32 0.62 o 3 0 1 537.95 529.75 10.16 o 4 0 1 604.08 610.80 9.80 o 5 0 1 21.93 20.23 1.47 o 6 0 1 56.58 66.87 4.59 o -5 1 1 7.63 5.00 1.04 o -4 1 1 0.00 -0.43 0.43 o -3 1 1 958.46 983.84 16.49 o -2 1 1 77.84 85.06 1.30 o -1 1 1 2905.30 2688.84 26.80 o 0 1 1 1046.82 1057.74 10.45 o 1 1 1 3953.10 3595.42 37.92 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2 76.53 81.88 3.34 o 0 -10 2 359.58 371.91 6.98 o 1 -10 2 64.62 67.50 2.12 o 2 -10 2 0.76 -0.46 0.46 o -4 -9 2 43.33 44.58 2.26 o -3 -9 2 112.83 116.16 3.75 o -2 -9 2 224.15 209.63 4.68 o -1 -9 2 40.55 40.77 1.59 o 0 -9 2 46.82 41.87 1.71 o 1 -9 2 0.01 0.62 0.42 o 2 -9 2 11.02 8.91 0.82 o 3 -9 2 67.67 80.95 2.52 o -5 -8 2 137.78 140.22 4.78 o -4 -8 2 331.04 328.24 5.99 o -3 -8 2 92.16 83.47 2.47 o -2 -8 2 76.95 72.95 2.35 o -1 -8 2 107.92 107.85 3.27 o 0 -8 2 223.97 214.81 2.90 o 1 -8 2 39.14 39.33 1.32 o 2 -8 2 8.58 9.39 0.78 o 3 -8 2 1.09 0.49 0.73 o -5 -7 2 260.93 254.52 6.55 o -4 -7 2 15.78 14.08 0.84 o -3 -7 2 67.55 67.12 1.78 o -2 -7 2 112.80 115.56 1.96 o -1 -7 2 1.59 2.97 0.34 o 0 -7 2 27.70 26.74 0.83 o 1 -7 2 582.53 567.25 6.53 o 2 -7 2 165.82 160.47 2.71 o 3 -7 2 10.94 13.45 0.87 o 4 -7 2 11.00 8.20 0.84 o -5 -6 2 35.62 36.20 1.61 o -4 -6 2 65.54 59.78 1.94 o -3 -6 2 29.40 33.68 1.17 o -2 -6 2 266.72 262.25 4.35 o -1 -6 2 501.03 543.88 4.77 o 0 -6 2 32.61 32.19 0.83 o 1 -6 2 164.24 151.52 2.58 o 2 -6 2 117.44 118.52 1.93 o 3 -6 2 0.28 -0.31 0.31 o 4 -6 2 64.66 57.97 1.78 o -5 -5 2 18.26 17.91 1.07 o -4 -5 2 92.45 86.22 2.24 o -3 -5 2 49.42 44.50 0.89 o -2 -5 2 461.76 487.04 4.97 o -1 -5 2 369.66 399.39 5.21 o 0 -5 2 74.67 57.67 1.13 o 1 -5 2 14.51 17.10 0.68 o 2 -5 2 106.24 100.16 2.14 o 3 -5 2 31.31 34.64 1.29 o 4 -5 2 117.61 116.95 2.47 o 5 -5 2 25.98 28.70 1.86 o -6 -4 2 16.99 18.04 1.71 o -5 -4 2 27.41 29.55 1.53 o -4 -4 2 334.78 343.24 5.52 o -3 -4 2 143.76 146.83 1.76 o -2 -4 2 517.43 528.89 5.04 o -1 -4 2 1004.87 1021.17 8.50 o 0 -4 2 720.18 753.58 6.55 o 1 -4 2 1889.52 2026.41 23.39 o 2 -4 2 595.51 605.16 6.96 o 3 -4 2 399.70 380.92 4.86 o 4 -4 2 233.66 231.76 5.14 o 5 -4 2 14.97 12.76 1.25 o -6 -3 2 136.45 136.87 4.35 o -5 -3 2 39.18 34.68 3.85 o -4 -3 2 88.02 95.22 1.89 o -3 -3 2 222.55 207.02 3.15 o -2 -3 2 489.05 485.36 4.54 o -1 -3 2 109.50 117.24 1.29 o 0 -3 2 381.91 394.42 3.85 o 1 -3 2 1120.25 1122.15 11.72 o 2 -3 2 258.96 245.20 2.90 o 3 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