#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224934.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_2224934_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-(4-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran ; _journal_coeditor_code CV2691 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o472 _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 110.355 _cell_angle_beta 99.448 _cell_angle_gamma 104.130 _cell_length_a 6.2558 _cell_length_b 11.1848 _cell_length_c 11.9766 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file cv2691Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1003 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.59 _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 7025.32 6107.46 190.50 o 2 0 0 1563.02 1581.10 33.37 o 4 0 0 76.67 72.68 1.56 o 5 0 0 13.04 13.54 1.38 o 6 0 0 79.55 76.27 2.30 o 7 0 0 65.29 66.36 2.91 o -7 1 0 0.00 -0.15 0.44 o -6 1 0 0.89 1.46 0.34 o -5 1 0 7.22 7.77 0.73 o -4 1 0 75.18 77.58 2.09 o -3 1 0 10.50 10.77 0.73 o -2 1 0 14.02 10.04 0.58 o -1 1 0 2538.74 2191.15 42.07 o 0 1 0 2160.80 1938.54 18.60 o 1 1 0 95.07 118.03 2.71 o 2 1 0 321.07 360.31 7.97 o 3 1 0 312.92 392.69 8.80 o 4 1 0 86.58 75.16 2.11 o 5 1 0 31.83 34.58 1.28 o 6 1 0 1.78 3.36 0.87 o 7 1 0 4.38 4.80 0.87 o -7 2 0 109.00 119.49 3.25 o -6 2 0 86.01 96.20 2.35 o -5 2 0 17.87 19.03 0.79 o -4 2 0 13.94 11.89 0.87 o -3 2 0 44.83 68.55 3.13 o -2 2 0 0.21 3.93 0.44 o -1 2 0 100.70 128.96 2.09 o 0 2 0 41.23 37.54 0.40 o 1 2 0 53.96 72.60 0.95 o 2 2 0 5.14 3.85 0.35 o 3 2 0 40.57 56.12 1.31 o 4 2 0 22.92 18.68 0.87 o 5 2 0 70.40 64.00 2.00 o 6 2 0 28.69 28.52 1.89 o 7 2 0 1.91 2.62 0.73 o -7 3 0 5.71 7.39 0.80 o -6 3 0 18.42 18.08 0.86 o -5 3 0 202.46 211.21 5.26 o -4 3 0 1462.81 1457.48 31.88 o -2 3 0 954.89 920.13 14.87 o -1 3 0 245.87 239.53 2.64 o 0 3 0 1384.32 1425.76 15.16 o 1 3 0 21.53 24.17 0.51 o 2 3 0 59.87 75.94 0.82 o 3 3 0 84.37 84.30 2.94 o 4 3 0 473.02 455.71 10.01 o 5 3 0 259.91 241.94 9.68 o 6 3 0 40.36 38.13 2.33 o -7 4 0 0.98 0.57 0.45 o -6 4 0 1.57 2.77 0.51 o -5 4 0 138.65 137.46 3.69 o -4 4 0 322.64 321.85 5.59 o -3 4 0 298.53 345.12 5.50 o -2 4 0 668.10 753.78 19.79 o -1 4 0 216.95 206.25 1.96 o 0 4 0 187.97 191.78 1.96 o 1 4 0 39.58 49.56 0.59 o 2 4 0 2.00 0.29 0.15 o 3 4 0 348.26 338.91 4.83 o 4 4 0 497.20 492.09 20.52 o 5 4 0 13.56 16.59 1.46 o 6 4 0 24.78 28.52 2.18 o -8 5 0 11.00 10.68 0.97 o -7 5 0 0.13 0.04 0.37 o -6 5 0 105.98 99.52 2.20 o -5 5 0 0.06 0.16 0.17 o -4 5 0 660.20 702.24 11.04 o -3 5 0 174.98 194.09 3.52 o -2 5 0 502.51 571.23 7.57 o -1 5 0 496.53 488.42 4.55 o 0 5 0 123.75 116.95 1.33 o 1 5 0 105.56 104.50 1.18 o 2 5 0 5.78 6.16 0.21 o 3 5 0 174.13 170.15 3.36 o 4 5 0 26.39 29.43 1.82 o 5 5 0 0.05 0.44 0.58 o 6 5 0 46.46 46.13 2.91 o -7 6 0 0.34 0.87 0.58 o -6 6 0 27.73 22.18 0.83 o -5 6 0 27.08 30.64 0.96 o -4 6 0 205.83 193.65 4.51 o -3 6 0 18.28 23.06 0.47 o -2 6 0 233.04 232.38 3.68 o -1 6 0 211.83 206.62 2.15 o 0 6 0 545.79 536.72 5.58 o 1 6 0 249.04 276.52 2.99 o 2 6 0 0.32 0.01 0.11 o 3 6 0 248.03 247.23 6.52 o 4 6 0 129.37 120.36 5.24 o 5 6 0 6.70 7.57 1.31 o -7 7 0 1.17 2.77 0.73 o -6 7 0 10.03 7.60 0.56 o -5 7 0 324.70 304.16 5.96 o -4 7 0 228.73 196.85 4.00 o -3 7 0 0.75 0.91 0.19 o -2 7 0 3.71 3.71 0.18 o -1 7 0 402.49 378.53 3.82 o 0 7 0 167.43 158.64 1.94 o 1 7 0 65.57 70.71 0.88 o 2 7 0 17.77 18.01 0.66 o 3 7 0 14.33 10.65 0.66 o 4 7 0 6.12 7.28 1.31 o 5 7 0 0.49 -0.15 0.73 o -7 8 0 2.60 3.20 0.87 o -6 8 0 50.18 53.04 1.63 o -5 8 0 183.13 170.37 3.90 o -4 8 0 96.65 77.37 1.93 o -3 8 0 23.08 22.04 0.68 o -2 8 0 26.26 21.99 0.54 o -1 8 0 25.50 19.51 0.40 o 0 8 0 17.00 21.31 0.46 o 1 8 0 63.88 63.58 1.03 o 2 8 0 133.01 128.46 2.16 o 3 8 0 31.85 32.24 0.99 o 4 8 0 26.54 25.47 2.33 o -7 9 0 0.12 -0.44 0.58 o -6 9 0 43.85 53.16 2.00 o -5 9 0 74.50 84.40 2.16 o -4 9 0 11.05 13.60 0.76 o -3 9 0 29.36 26.92 1.03 o -2 9 0 94.09 91.98 1.47 o -1 9 0 0.12 -0.15 0.15 o 0 9 0 78.99 76.88 1.16 o 1 9 0 5.37 4.94 0.30 o 2 9 0 31.82 29.81 1.10 o 3 9 0 46.44 45.18 1.56 o -7 10 0 6.97 7.71 1.16 o -6 10 0 95.97 108.71 4.66 o -5 10 0 155.56 154.06 7.28 o -4 10 0 41.51 36.22 2.77 o -3 10 0 5.05 4.49 0.34 o -2 10 0 4.61 3.93 0.37 o -1 10 0 144.63 146.68 3.92 o 0 10 0 26.72 30.90 0.76 o 1 10 0 22.89 21.32 0.67 o 2 10 0 4.28 2.93 0.37 o 3 10 0 4.78 5.04 0.54 o -6 11 0 25.05 27.21 2.04 o 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54.26 1.45 o 3 -11 1 10.22 11.21 0.48 o 4 -11 1 0.00 0.15 0.58 o 5 -11 1 6.24 5.79 1.89 o 6 -11 1 17.39 19.94 1.75 o -3 -10 1 74.37 78.90 1.89 o -2 -10 1 81.34 77.09 1.69 o -1 -10 1 35.48 37.26 0.87 o 0 -10 1 0.14 0.15 0.22 o 1 -10 1 84.75 84.83 1.48 o 2 -10 1 78.63 78.19 1.88 o 3 -10 1 91.34 90.71 5.09 o 4 -10 1 0.23 0.44 0.58 o 5 -10 1 147.32 137.38 3.86 o 6 -10 1 41.80 34.20 2.18 o 7 -10 1 6.88 9.46 1.31 o -4 -9 1 5.35 4.53 1.02 o -3 -9 1 193.43 194.23 3.89 o -2 -9 1 136.07 137.93 2.31 o -1 -9 1 16.80 16.65 0.52 o 0 -9 1 19.96 20.87 0.47 o 1 -9 1 255.92 250.33 3.67 o 2 -9 1 237.65 233.03 3.48 o 3 -9 1 28.23 26.66 1.23 o 4 -9 1 13.37 9.36 1.82 o 5 -9 1 28.75 23.55 1.18 o 6 -9 1 8.81 7.86 1.02 o 7 -9 1 14.85 22.12 1.75 o -4 -8 1 67.32 66.07 3.78 o -3 -8 1 0.88 0.94 0.33 o -2 -8 1 91.14 92.61 1.64 o -1 -8 1 5.43 5.10 0.28 o 0 -8 1 12.36 13.88 0.36 o 1 -8 1 108.59 110.50 1.32 o 2 -8 1 101.06 98.94 1.62 o 3 -8 1 111.61 113.39 2.78 o 4 -8 1 149.42 132.85 5.31 o 5 -8 1 0.37 -0.07 0.31 o 6 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191.69 209.05 4.05 o 4 -5 1 174.23 175.20 2.99 o 5 -5 1 2.54 3.40 0.33 o 6 -5 1 111.12 107.11 4.22 o 7 -5 1 27.60 29.35 1.47 o -6 -4 1 16.67 12.95 1.46 o -5 -4 1 58.98 57.05 2.91 o -4 -4 1 6.26 6.46 0.56 o -3 -4 1 348.18 347.65 5.51 o -2 -4 1 17.40 16.94 0.29 o -1 -4 1 0.13 0.98 0.06 o 0 -4 1 0.16 0.13 0.07 o 1 -4 1 529.97 537.30 6.67 o 2 -4 1 336.84 370.25 11.34 o 3 -4 1 1125.74 1179.19 18.25 o 4 -4 1 56.34 65.98 1.26 o 5 -4 1 1049.01 1070.51 23.68 o 6 -4 1 656.20 677.52 15.10 o 7 -4 1 29.57 32.71 1.60 o -6 -3 1 1.30 1.89 0.73 o -5 -3 1 2.73 3.49 0.73 o -4 -3 1 91.23 87.56 1.94 o -3 -3 1 133.87 136.69 2.32 o -2 -3 1 5.86 10.24 0.26 o -1 -3 1 587.74 589.11 6.40 o 0 -3 1 2.46 2.46 0.16 o 1 -3 1 1972.26 1856.34 24.44 o 2 -3 1 640.85 674.90 9.73 o 3 -3 1 687.63 755.42 16.58 o 4 -3 1 16.02 13.03 1.02 o 5 -3 1 401.71 393.15 7.53 o 6 -3 1 68.15 68.90 1.88 o 7 -3 1 46.70 53.06 1.92 o -7 -2 1 116.76 116.57 4.80 o -6 -2 1 26.52 26.63 1.75 o -5 -2 1 73.45 67.77 2.06 o -4 -2 1 208.69 236.77 5.61 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1 346.02 362.47 8.35 o -3 3 1 134.27 191.04 3.14 o -2 3 1 40.47 40.02 1.68 o -1 3 1 233.41 285.75 3.12 o 0 3 1 635.51 633.49 6.16 o 1 3 1 2.44 1.98 0.10 o 2 3 1 0.23 2.76 0.13 o 3 3 1 229.20 234.30 4.76 o 4 3 1 24.01 18.77 1.03 o 5 3 1 181.72 172.35 5.31 o 6 3 1 29.95 28.67 2.04 o -7 4 1 17.34 19.43 0.96 o -6 4 1 27.58 29.59 1.33 o -5 4 1 120.43 120.20 3.64 o -4 4 1 42.50 37.22 0.81 o -3 4 1 38.11 46.27 0.97 o -2 4 1 771.89 788.51 9.83 o -1 4 1 676.74 696.47 6.78 o 0 4 1 1312.74 1295.23 12.51 o 1 4 1 343.64 331.97 3.29 o 2 4 1 23.50 21.42 0.36 o 3 4 1 94.86 101.89 2.39 o 4 4 1 3.88 3.12 0.51 o 5 4 1 7.04 8.22 1.09 o 6 4 1 20.82 25.18 2.04 o -8 5 1 10.25 12.32 1.05 o -7 5 1 17.32 20.28 1.18 o -6 5 1 21.10 23.02 0.77 o -5 5 1 7.42 7.13 0.48 o -4 5 1 207.93 201.77 3.45 o -3 5 1 506.78 541.87 8.61 o -2 5 1 1009.65 1090.07 11.76 o -1 5 1 0.16 2.67 0.12 o 0 5 1 125.28 123.16 1.36 o 1 5 1 127.75 142.06 1.61 o 2 5 1 14.88 12.01 0.43 o 3 5 1 212.31 214.47 5.22 o 4 5 1 3.58 2.14 0.56 o 5 5 1 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