#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225071.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_2225071_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-Ethylsulfanyl-2-(4-fluorophenyl)-5-phenyl-1-benzofuran ; _journal_coeditor_code NG2718 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o336 _journal_volume 66 _journal_year 2010 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.031 _cell_angle_gamma 90.000 _cell_length_a 10.5799 _cell_length_b 7.1788 _cell_length_c 11.9361 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file ng2718Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09ZW IN P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.29 _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' 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 74.62 67.48 1.50 o 2 0 0 3564.04 3156.33 60.33 o 3 0 0 1725.51 1723.73 24.68 o 4 0 0 1446.40 1527.66 14.55 o 5 0 0 155.69 185.88 2.21 o 6 0 0 898.44 964.09 10.11 o 7 0 0 91.03 85.53 1.49 o 8 0 0 26.25 27.37 0.73 o 9 0 0 13.08 20.35 0.70 o 10 0 0 96.81 83.56 1.76 o 11 0 0 8.13 6.79 0.58 o 12 0 0 0.08 2.40 0.48 o 1 1 0 21.20 21.37 0.23 o 2 1 0 380.59 391.98 2.62 o 3 1 0 4.84 5.79 0.17 o 4 1 0 16.75 22.87 0.34 o 5 1 0 1842.07 2067.98 13.36 o 6 1 0 76.93 80.84 0.82 o 7 1 0 75.94 76.84 0.79 o 8 1 0 72.16 69.69 0.78 o 9 1 0 391.09 350.11 2.63 o 10 1 0 3.48 3.24 0.28 o 11 1 0 19.67 17.99 0.63 o 12 1 0 3.12 5.03 0.49 o 0 2 0 26992.38 22621.43 650.28 o 1 2 0 1367.75 1383.15 9.68 o 2 2 0 310.00 310.65 2.35 o 3 2 0 524.16 524.01 3.42 o 4 2 0 902.66 921.55 6.10 o 5 2 0 233.44 221.14 1.70 o 6 2 0 469.48 461.60 3.33 o 7 2 0 374.52 344.75 2.60 o 8 2 0 69.19 68.52 0.79 o 9 2 0 156.55 150.58 1.53 o 10 2 0 86.69 80.06 1.21 o 11 2 0 32.85 28.84 0.83 o 12 2 0 27.22 29.99 1.18 o 1 3 0 114.58 116.54 1.15 o 2 3 0 363.96 354.07 2.94 o 3 3 0 175.41 171.68 1.61 o 4 3 0 87.33 87.65 0.91 o 5 3 0 155.86 179.48 1.55 o 6 3 0 139.58 149.01 1.29 o 7 3 0 248.84 248.63 2.29 o 8 3 0 117.49 115.04 1.36 o 9 3 0 148.20 140.51 1.68 o 10 3 0 8.67 9.55 0.63 o 11 3 0 8.12 8.96 0.61 o 12 3 0 15.41 15.69 0.90 o 0 4 0 1658.37 1863.10 19.15 o 1 4 0 972.53 995.61 7.45 o 2 4 0 551.62 546.93 4.50 o 3 4 0 133.38 128.84 1.29 o 4 4 0 150.80 150.33 1.56 o 5 4 0 178.21 173.72 1.96 o 6 4 0 271.59 259.99 2.86 o 7 4 0 254.03 248.14 3.03 o 8 4 0 222.14 216.88 2.78 o 9 4 0 87.62 86.56 1.50 o 10 4 0 0.09 -0.04 0.30 o 11 4 0 21.83 23.86 1.07 o 1 5 0 132.71 137.82 1.44 o 2 5 0 178.68 189.86 2.09 o 3 5 0 81.95 90.84 1.24 o 4 5 0 7.45 8.12 0.45 o 5 5 0 119.33 117.46 1.78 o 6 5 0 206.82 207.24 2.72 o 7 5 0 108.49 107.06 2.00 o 8 5 0 50.39 47.89 1.43 o 9 5 0 54.91 51.68 1.28 o 10 5 0 14.31 15.29 0.76 o 0 6 0 265.09 321.72 16.08 o 1 6 0 214.13 216.43 2.55 o 2 6 0 283.75 288.27 3.41 o 3 6 0 47.65 47.27 1.06 o 4 6 0 51.65 53.23 0.99 o 5 6 0 42.28 41.03 1.07 o 6 6 0 258.18 259.92 3.36 o 7 6 0 70.96 69.09 1.45 o 8 6 0 196.77 198.52 2.83 o 9 6 0 5.19 7.04 0.64 o 1 7 0 18.99 17.42 1.03 o 2 7 0 46.31 46.77 1.60 o 3 7 0 39.53 37.03 1.34 o 4 7 0 0.78 -0.28 0.38 o 5 7 0 38.78 36.76 1.14 o 6 7 0 45.49 46.21 1.23 o 7 7 0 12.87 11.94 0.74 o 8 7 0 10.57 9.87 0.72 o 0 8 0 4.68 3.54 2.12 o 1 8 0 1.72 1.51 1.41 o 2 8 0 44.93 43.70 2.08 o 3 8 0 76.52 81.52 4.25 o 4 8 0 6.20 7.88 0.89 o 5 8 0 17.81 18.38 1.23 o 6 8 0 25.24 27.00 1.17 o 1 9 0 2.32 1.65 1.47 o 2 9 0 10.50 12.47 2.83 o 3 9 0 11.89 12.59 1.87 o -13 0 1 19.62 22.15 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1611.18 13.93 o -2 2 2 611.15 649.92 5.65 o -1 2 2 4198.40 4095.59 50.95 o 0 2 2 1373.06 1439.04 10.94 o 1 2 2 634.13 671.66 4.85 o 2 2 2 176.14 169.24 1.35 o 3 2 2 340.06 362.55 2.66 o 4 2 2 173.27 196.08 1.55 o 5 2 2 171.87 176.39 1.65 o 6 2 2 68.78 72.83 0.96 o 7 2 2 85.79 81.94 0.92 o 8 2 2 91.69 87.47 1.10 o 9 2 2 71.53 63.67 0.94 o 10 2 2 23.65 23.77 0.79 o 11 2 2 4.08 5.01 0.48 o -12 3 2 25.84 30.75 1.01 o -11 3 2 50.65 50.43 1.24 o -10 3 2 14.70 13.31 0.68 o -9 3 2 203.92 201.15 2.36 o -8 3 2 441.74 436.25 4.74 o -7 3 2 28.61 29.23 0.64 o -6 3 2 190.17 188.81 1.87 o -5 3 2 66.65 68.55 0.86 o -4 3 2 107.82 88.75 0.96 o -3 3 2 1334.62 1413.77 11.45 o -2 3 2 95.82 109.95 1.27 o -1 3 2 2045.73 2182.90 16.55 o 0 3 2 482.74 485.20 3.94 o 1 3 2 53.47 67.80 0.77 o 2 3 2 986.59 1007.03 7.52 o 3 3 2 353.28 337.40 2.75 o 4 3 2 449.63 470.85 3.46 o 5 3 2 414.84 413.35 3.35 o 6 3 2 290.32 272.05 2.61 o 7 3 2 122.26 122.67 1.65 o 8 3 2 134.55 134.68 1.61 o 9 3 2 59.31 61.60 1.01 o 10 3 2 27.63 28.96 0.75 o 11 3 2 62.12 64.65 1.64 o -12 4 2 20.50 19.48 1.30 o -11 4 2 1.05 1.13 0.41 o -10 4 2 42.61 41.79 1.00 o -9 4 2 89.82 88.55 1.53 o -8 4 2 308.79 301.89 3.61 o -7 4 2 222.80 220.81 2.80 o -6 4 2 11.07 12.80 0.54 o -5 4 2 0.95 2.10 0.28 o -4 4 2 91.15 97.45 1.19 o -3 4 2 342.21 379.59 3.44 o -2 4 2 375.63 377.35 3.35 o -1 4 2 874.92 928.99 7.67 o 0 4 2 362.83 379.15 3.37 o 1 4 2 295.02 317.66 2.66 o 2 4 2 199.73 210.45 2.02 o 3 4 2 141.99 131.83 2.12 o 4 4 2 88.98 95.32 1.50 o 5 4 2 56.35 53.30 0.99 o 6 4 2 64.62 60.11 1.27 o 7 4 2 86.73 87.82 1.49 o 8 4 2 21.86 22.00 0.74 o 9 4 2 29.16 30.61 0.83 o 10 4 2 9.24 9.58 0.99 o -11 5 2 13.44 15.76 0.86 o -10 5 2 1.09 0.94 0.41 o -9 5 2 1.52 1.35 0.36 o -8 5 2 283.31 280.35 3.54 o -7 5 2 42.93 39.99 0.99 o -6 5 2 100.59 100.12 1.65 o -5 5 2 101.43 92.35 1.54 o -4 5 2 67.88 65.96 1.08 o -3 5 2 174.51 178.54 2.19 o -2 5 2 133.39 137.36 1.54 o -1 5 2 373.03 388.59 3.35 o 0 5 2 118.73 116.36 1.27 o 1 5 2 23.96 22.10 0.68 o 2 5 2 516.37 518.64 4.87 o 3 5 2 132.58 125.58 1.66 o 4 5 2 5.27 5.52 0.45 o 5 5 2 73.37 71.31 1.35 o 6 5 2 534.60 521.21 6.19 o 7 5 2 45.02 44.58 1.25 o 8 5 2 110.90 113.45 2.23 o 9 5 2 39.49 39.63 1.26 o 10 5 2 14.10 16.00 1.49 o -10 6 2 28.08 27.49 1.24 o -9 6 2 17.54 18.31 0.83 o -8 6 2 61.35 58.62 1.35 o -7 6 2 32.15 27.62 0.91 o -6 6 2 74.50 76.19 1.46 o -5 6 2 35.96 34.42 0.92 o -4 6 2 6.92 5.94 0.41 o -3 6 2 136.86 142.89 2.06 o -2 6 2 128.80 131.27 1.91 o -1 6 2 207.95 209.08 3.02 o 0 6 2 88.32 92.60 1.50 o 1 6 2 59.22 59.36 1.11 o 2 6 2 85.48 91.72 1.55 o 3 6 2 8.14 8.05 0.57 o 4 6 2 18.01 18.30 0.77 o 5 6 2 45.71 47.36 1.64 o 6 6 2 14.02 13.59 0.81 o 7 6 2 0.33 -0.09 0.39 o 8 6 2 70.59 73.53 1.80 o 9 6 2 5.87 8.22 1.04 o -8 7 2 98.32 101.78 1.94 o -7 7 2 50.40 53.38 1.67 o -6 7 2 104.71 108.28 2.10 o -5 7 2 28.37 28.19 0.93 o -4 7 2 12.95 15.55 0.70 o -3 7 2 10.32 8.27 0.92 o -2 7 2 49.92 50.45 1.67 o -1 7 2 135.73 137.87 2.96 o 0 7 2 114.26 110.67 2.51 o 1 7 2 18.52 20.27 1.38 o 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