#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/71/2227141.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_2227141_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 5-Fluoro-3-(4-fluorophenylsulfonyl)-2-methyl-1-benzofuran ; _journal_coeditor_code ZL2288 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1909 _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 89.844 _cell_angle_beta 75.057 _cell_angle_gamma 74.558 _cell_length_a 7.2799 _cell_length_b 9.5161 _cell_length_c 10.1052 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file zl2288Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1023 IN P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.19 _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 0 847.32 826.35 15.63 o 2 0 0 1922.65 2144.51 15.75 o 3 0 0 223.82 264.33 3.92 o 4 0 0 61.09 66.55 1.39 o 5 0 0 5.46 2.45 0.60 o 6 0 0 245.28 250.00 5.12 o 7 0 0 70.57 78.24 4.53 o 8 0 0 1.03 2.69 1.70 o -8 1 0 141.46 144.03 6.65 o -7 1 0 1.56 0.72 1.20 o -6 1 0 194.65 189.63 5.09 o -5 1 0 12.49 9.16 1.10 o -4 1 0 156.14 149.41 2.50 o -3 1 0 469.37 479.53 5.58 o -2 1 0 534.61 534.26 5.18 o -1 1 0 89.57 86.36 1.16 o 0 1 0 62.73 57.42 0.77 o 1 1 0 39.59 40.78 0.99 o 2 1 0 1422.51 1409.76 12.05 o 3 1 0 1531.43 1517.18 13.24 o 4 1 0 200.76 226.84 4.05 o 5 1 0 23.17 29.09 1.21 o 6 1 0 2.60 1.41 0.57 o 7 1 0 175.03 172.61 6.65 o 8 1 0 42.43 46.97 3.68 o -8 2 0 0.19 1.27 1.84 o -7 2 0 0.55 1.03 2.12 o -6 2 0 49.19 45.41 2.29 o -5 2 0 8.85 11.02 1.15 o -4 2 0 72.46 73.49 2.39 o -3 2 0 15.91 17.15 0.72 o -2 2 0 24.79 21.92 0.60 o -1 2 0 1423.32 1263.29 34.59 o 0 2 0 813.42 840.89 7.38 o 1 2 0 2671.98 2680.24 26.81 o 2 2 0 3389.97 3321.20 38.14 o 3 2 0 0.49 2.82 0.37 o 4 2 0 297.42 292.86 3.77 o 5 2 0 44.09 42.18 1.39 o 6 2 0 7.54 5.79 0.70 o 7 2 0 35.09 30.21 1.89 o 8 2 0 2.57 4.81 1.70 o -7 3 0 102.98 86.95 3.50 o -6 3 0 143.88 142.99 4.14 o -5 3 0 78.80 83.29 2.90 o -4 3 0 9.44 12.03 3.11 o -3 3 0 37.88 46.34 1.80 o -2 3 0 4122.17 4071.63 126.84 o -1 3 0 609.03 628.22 6.06 o 0 3 0 14.27 14.53 0.69 o 1 3 0 974.32 922.59 8.27 o 2 3 0 44.69 52.28 1.12 o 3 3 0 412.56 417.23 5.47 o 4 3 0 1.21 0.76 0.69 o 5 3 0 15.00 13.70 0.89 o 6 3 0 26.74 28.97 1.70 o 7 3 0 52.21 49.78 2.35 o 8 3 0 2.48 1.56 1.70 o -7 4 0 125.01 117.80 4.24 o -6 4 0 0.17 0.76 1.09 o -5 4 0 7.66 8.02 1.19 o -4 4 0 29.84 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0 0.34 0.14 0.75 o 6 6 0 229.99 224.57 6.44 o 7 6 0 98.79 97.97 3.45 o 8 6 0 64.64 70.74 4.53 o -5 7 0 15.63 17.80 3.47 o -4 7 0 1.14 3.38 4.17 o -3 7 0 10.63 7.60 4.46 o -2 7 0 103.99 95.28 3.25 o -1 7 0 102.71 101.77 4.39 o 0 7 0 94.92 94.99 2.85 o 1 7 0 85.58 90.23 2.09 o 2 7 0 111.10 107.98 2.31 o 3 7 0 493.70 474.96 5.86 o 4 7 0 17.09 17.26 2.33 o 5 7 0 0.02 0.25 0.75 o 6 7 0 26.84 25.42 1.73 o 7 7 0 0.62 -1.41 1.56 o 8 7 0 2.35 1.41 1.84 o -4 8 0 85.57 84.40 3.96 o -3 8 0 162.14 181.81 5.10 o -2 8 0 95.13 101.85 4.17 o -1 8 0 24.56 21.91 1.73 o 0 8 0 46.06 45.65 2.15 o 1 8 0 33.68 33.96 1.41 o 2 8 0 73.34 82.12 3.75 o 3 8 0 376.92 380.41 6.51 o 4 8 0 57.18 52.18 2.24 o 5 8 0 9.87 13.71 1.29 o 6 8 0 73.39 82.63 4.81 o 7 8 0 96.42 96.35 5.38 o 8 8 0 86.86 90.55 5.52 o -3 9 0 20.03 18.59 1.99 o -2 9 0 15.82 17.63 1.75 o -1 9 0 182.62 168.04 4.65 o 0 9 0 20.59 21.68 1.69 o 1 9 0 9.08 11.40 1.35 o 2 9 0 318.75 325.16 4.96 o 3 9 0 32.57 30.55 2.26 o 4 9 0 67.33 73.87 2.74 o 5 9 0 67.23 65.08 4.10 o 6 9 0 57.00 50.23 3.82 o 7 9 0 19.91 21.08 2.83 o -2 10 0 38.03 44.83 3.89 o -1 10 0 14.96 15.85 1.93 o 0 10 0 76.12 73.96 3.25 o 1 10 0 101.09 101.09 3.45 o 2 10 0 3.43 3.62 1.15 o 3 10 0 65.74 63.27 2.54 o 4 10 0 21.16 25.18 2.55 o 5 10 0 4.12 3.54 1.70 o 6 10 0 1.86 1.84 1.84 o -1 11 0 10.49 13.92 1.93 o 0 11 0 84.03 83.91 3.55 o 1 11 0 0.83 -0.07 2.05 o 4 11 0 72.73 73.71 4.24 o 5 11 0 77.32 79.65 4.81 o -5 -11 1 73.18 73.01 4.67 o -4 -11 1 0.04 -0.71 1.70 o -2 -11 1 11.87 8.49 2.26 o -1 -11 1 159.91 161.43 6.79 o 0 -11 1 53.14 47.68 3.82 o 1 -11 1 44.95 45.48 2.80 o -6 -10 1 18.19 22.35 3.11 o -5 -10 1 1.23 2.26 1.70 o -4 -10 1 121.44 135.96 6.08 o -3 -10 1 13.37 14.71 2.26 o -2 -10 1 6.11 6.79 1.70 o -1 -10 1 92.68 97.91 4.95 o 0 -10 1 3.75 2.26 1.10 o 1 -10 1 8.19 7.86 1.49 o 2 -10 1 1.80 3.37 1.25 o 3 -10 1 23.97 22.29 4.81 o -7 -9 1 99.59 94.79 5.66 o -6 -9 1 24.19 30.56 3.11 o -5 -9 1 0.88 -0.57 1.41 o -4 -9 1 0.01 0.28 1.41 o -3 -9 1 208.45 201.88 4.69 o -2 -9 1 163.67 159.16 3.18 o -1 -9 1 6.06 6.61 1.05 o 0 -9 1 84.25 79.34 2.90 o 1 -9 1 67.98 70.59 2.95 o 2 -9 1 129.53 131.55 4.30 o 3 -9 1 140.14 154.29 4.85 o 4 -9 1 54.33 53.58 3.32 o -7 -8 1 105.29 102.86 5.80 o -6 -8 1 18.37 18.39 2.69 o -5 -8 1 54.24 55.18 3.82 o -4 -8 1 35.39 40.32 3.11 o -3 -8 1 210.15 205.58 3.60 o -2 -8 1 85.42 94.38 2.28 o -1 -8 1 127.91 118.30 3.57 o 0 -8 1 306.04 282.43 5.55 o 1 -8 1 12.68 15.72 1.53 o 2 -8 1 67.94 66.87 2.85 o 3 -8 1 106.66 97.94 3.65 o 4 -8 1 2.18 3.89 1.34 o 5 -8 1 27.73 25.06 6.65 o -8 -7 1 71.11 75.41 4.95 o -7 -7 1 59.55 64.23 4.39 o -6 -7 1 172.37 172.89 7.07 o -5 -7 1 83.38 90.12 4.67 o -4 -7 1 387.71 355.20 4.89 o -3 -7 1 0.57 1.48 0.55 o -2 -7 1 34.83 37.67 1.38 o -1 -7 1 14.53 15.51 0.94 o 0 -7 1 7.26 9.82 0.81 o 1 -7 1 27.42 24.07 1.59 o 2 -7 1 112.70 123.11 6.30 o 3 -7 1 230.11 212.28 5.20 o 4 -7 1 201.01 193.79 5.20 o 5 -7 1 35.01 39.13 2.50 o -8 -6 1 1.42 3.11 1.84 o -7 -6 1 1.44 2.55 1.70 o -6 -6 1 0.10 -0.99 1.41 o -5 -6 1 46.69 43.03 2.01 o -4 -6 1 998.66 965.97 9.86 o -3 -6 1 16.44 15.82 0.93 o -2 -6 1 21.59 20.03 0.97 o -1 -6 1 4.45 2.08 0.49 o 0 -6 1 130.19 123.28 2.33 o 1 -6 1 237.45 238.32 4.02 o 2 -6 1 526.82 514.77 8.05 o 3 -6 1 57.38 59.58 2.90 o 4 -6 1 18.79 18.61 1.70 o 5 -6 1 0.01 -0.38 1.05 o 6 -6 1 2.38 1.44 1.35 o -8 -5 1 23.47 23.77 3.11 o -7 -5 1 138.70 135.08 3.99 o -6 -5 1 45.81 48.64 2.21 o -5 -5 1 97.37 94.02 2.88 o -4 -5 1 388.17 370.79 4.83 o -3 -5 1 90.19 83.42 2.02 o -2 -5 1 48.37 54.56 1.37 o -1 -5 1 13.97 12.63 0.73 o 0 -5 1 224.42 243.48 3.31 o 1 -5 1 35.37 20.59 0.89 o 2 -5 1 1.35 0.00 0.64 o 3 -5 1 61.22 62.18 2.40 o 4 -5 1 60.00 54.83 2.50 o 5 -5 1 52.73 48.10 2.50 o 6 -5 1 22.22 26.19 2.19 o 7 -5 1 61.84 62.59 3.25 o -8 -4 1 2.80 3.40 1.98 o -7 -4 1 72.16 73.27 2.90 o -6 -4 1 54.42 51.76 2.29 o -5 -4 1 81.88 74.01 1.90 o -4 -4 1 81.12 83.61 1.87 o -3 -4 1 72.18 72.29 1.58 o -2 -4 1 147.76 126.99 2.04 o -1 -4 1 32.69 44.11 1.10 o 0 -4 1 281.57 258.34 3.18 o 1 -4 1 9.70 23.89 0.84 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5.75 6.82 1.41 o -3 3 1 53.83 60.32 2.15 o -2 3 1 647.15 696.14 8.90 o -1 3 1 287.93 329.51 4.85 o 0 3 1 197.18 154.83 2.02 o 1 3 1 273.93 261.94 2.96 o 2 3 1 17.16 28.35 0.79 o 3 3 1 2057.43 2089.00 30.28 o 4 3 1 2536.58 2574.69 21.87 o 5 3 1 194.37 213.52 4.40 o 6 3 1 9.34 6.56 1.41 o 7 3 1 54.85 55.04 5.23 o 8 3 1 14.32 16.85 2.83 o 9 3 1 1.59 3.68 1.98 o -7 4 1 16.34 19.92 2.09 o -6 4 1 0.83 2.88 1.19 o -5 4 1 77.97 66.41 2.85 o -4 4 1 10.53 9.26 1.25 o -3 4 1 410.54 421.55 6.90 o -2 4 1 426.97 412.96 6.40 o -1 4 1 13.81 13.44 1.05 o 0 4 1 2127.16 2247.15 19.06 o 1 4 1 248.75 241.93 3.02 o 2 4 1 158.86 188.99 2.58 o 3 4 1 8.41 11.07 1.74 o 4 4 1 419.05 417.12 4.77 o 5 4 1 0.74 1.26 0.58 o 6 4 1 0.54 -1.04 0.75 o 7 4 1 4.07 5.75 1.15 o 8 4 1 0.13 -1.50 1.00 o 9 4 1 54.83 56.58 2.95 o -6 5 1 84.20 90.09 3.70 o -5 5 1 8.07 11.02 1.59 o -4 5 1 362.94 326.74 6.55 o -3 5 1 33.47 41.88 2.15 o -2 5 1 476.19 513.94 7.80 o -1 5 1 53.92 58.90 2.19 o 0 5 1 532.33 588.93 6.18 o 1 5 1 1.14 3.88 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