#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211197.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_2211197_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Kang, Byoung Won' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; 3-Methylsulfanyl-2,5-diphenyl-1-benzofuran ; _journal_coeditor_code SJ2122 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4796 _journal_page_last o4797 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.690 _cell_angle_beta 94.296 _cell_angle_gamma 114.764 _cell_length_a 9.2050 _cell_length_b 9.4362 _cell_length_c 11.5415 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file sj2122Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'C21 H16 O S' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.62 _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 1903.47 1562.41 210.95 o 2 0 0 2696.71 2327.51 288.55 o 3 0 0 14.82 11.02 0.90 o 4 0 0 347.81 320.34 32.17 o 5 0 0 3.65 5.58 0.69 o 6 0 0 180.04 164.15 14.98 o 7 0 0 28.21 27.38 2.03 o 8 0 0 68.49 62.91 3.55 o -9 1 0 12.96 17.79 2.40 o -8 1 0 160.90 157.74 13.90 o -7 1 0 66.14 68.71 7.41 o -6 1 0 7.43 11.70 0.88 o -5 1 0 11.04 13.68 1.57 o -4 1 0 44.63 39.81 3.57 o -3 1 0 1422.66 1421.83 69.40 o -2 1 0 1062.24 1074.84 8.41 o -1 1 0 2.58 3.45 0.16 o 0 1 0 163.55 156.67 2.72 o 1 1 0 626.81 574.10 8.17 o 2 1 0 320.83 278.33 1.79 o 3 1 0 45.72 42.28 0.91 o 4 1 0 18.34 16.63 0.76 o 5 1 0 635.94 617.96 17.01 o 6 1 0 80.85 74.92 1.65 o 7 1 0 40.26 40.25 3.50 o 8 1 0 0.07 -2.20 1.40 o 9 1 0 42.67 49.98 3.60 o -11 2 0 44.19 59.58 3.60 o -10 2 0 69.40 76.97 3.80 o -9 2 0 19.41 24.74 5.10 o -8 2 0 123.82 106.37 22.09 o -7 2 0 161.12 152.79 19.59 o -6 2 0 482.44 476.39 50.00 o -5 2 0 154.20 157.55 5.98 o -4 2 0 123.74 130.70 1.38 o -3 2 0 901.85 936.96 3.98 o -2 2 0 1179.01 1301.85 5.48 o -1 2 0 3639.21 3716.54 27.35 o 0 2 0 14.40 10.44 0.41 o 1 2 0 2114.69 1990.51 62.84 o 2 2 0 52.09 43.62 1.23 o 3 2 0 1478.39 1515.38 33.69 o 4 2 0 284.92 287.82 3.74 o 5 2 0 139.10 128.52 1.99 o 6 2 0 116.28 112.81 3.10 o 7 2 0 111.84 110.75 4.40 o 8 2 0 3.40 5.40 2.20 o 9 2 0 45.73 50.58 4.00 o -11 3 0 26.85 33.79 3.00 o -10 3 0 155.64 166.73 5.40 o -9 3 0 1.97 1.61 1.10 o -8 3 0 36.46 33.85 7.80 o -7 3 0 195.02 182.56 21.49 o -6 3 0 16.49 19.39 0.85 o -5 3 0 925.26 984.56 24.26 o -4 3 0 20.30 20.20 0.62 o -3 3 0 166.35 181.20 1.31 o -2 3 0 1408.10 1528.62 7.18 o -1 3 0 164.50 165.17 1.94 o 0 3 0 53.43 48.75 0.98 o 1 3 0 404.90 417.09 12.88 o 2 3 0 27.29 31.09 1.20 o 3 3 0 6.63 5.98 0.65 o 4 3 0 13.32 15.62 1.25 o 5 3 0 55.12 52.87 1.96 o 6 3 0 11.44 11.27 1.90 o 7 3 0 14.73 18.79 2.80 o 8 3 0 11.78 12.99 3.00 o -11 4 0 6.56 12.59 2.40 o -10 4 0 0.03 0.07 1.20 o -9 4 0 18.50 18.50 2.70 o -8 4 0 0.31 0.18 1.80 o -7 4 0 95.41 85.51 2.26 o -6 4 0 3.73 6.37 1.30 o -5 4 0 5.61 10.04 0.60 o -4 4 0 3.69 1.56 0.59 o -3 4 0 575.04 573.04 4.32 o -2 4 0 52.97 59.82 1.03 o -1 4 0 536.98 562.32 7.97 o 0 4 0 47.23 39.95 0.94 o 1 4 0 237.42 224.87 8.91 o 2 4 0 288.66 250.48 7.68 o 3 4 0 324.19 288.60 15.19 o 4 4 0 37.84 42.08 1.82 o 5 4 0 0.19 -1.63 1.00 o 6 4 0 31.34 33.59 3.00 o 7 4 0 28.22 36.58 3.60 o -11 5 0 3.71 2.80 2.00 o -10 5 0 21.15 21.17 1.82 o -9 5 0 3.92 3.93 1.20 o -8 5 0 27.52 28.17 1.70 o -7 5 0 16.82 16.47 1.34 o -6 5 0 53.65 50.51 1.76 o -5 5 0 2.13 0.87 0.61 o -4 5 0 86.34 84.35 1.15 o -3 5 0 323.30 342.04 6.51 o -2 5 0 474.08 481.51 9.40 o -1 5 0 588.68 579.67 16.42 o 0 5 0 25.93 27.07 1.53 o 1 5 0 34.58 37.74 1.55 o 2 5 0 218.60 216.88 17.19 o 3 5 0 197.74 209.10 11.50 o 4 5 0 52.94 60.46 5.60 o 5 5 0 24.56 22.79 2.80 o 6 5 0 92.22 99.16 4.80 o -11 6 0 14.58 20.01 5.30 o -10 6 0 18.77 21.62 2.50 o -9 6 0 26.15 24.86 1.80 o -8 6 0 97.88 104.26 2.69 o -7 6 0 15.79 16.30 1.39 o -6 6 0 576.44 598.79 12.09 o -5 6 0 15.47 16.62 1.04 o -4 6 0 109.15 108.02 3.30 o -3 6 0 40.04 52.40 1.56 o -2 6 0 2.30 2.27 0.58 o -1 6 0 37.15 33.75 1.52 o 0 6 0 437.10 428.64 34.79 o 1 6 0 290.34 285.32 21.19 o 2 6 0 102.92 103.67 6.50 o 3 6 0 0.45 0.80 1.50 o 4 6 0 73.10 78.12 5.20 o 5 6 0 2.89 3.20 2.40 o -11 7 0 0.02 -2.10 1.50 o -10 7 0 86.57 90.41 2.97 o -9 7 0 9.54 9.74 2.50 o -8 7 0 122.98 130.75 3.11 o -7 7 0 4.25 4.99 1.20 o -6 7 0 1.29 0.47 0.69 o -5 7 0 486.74 477.30 6.90 o -4 7 0 39.40 37.62 1.62 o -3 7 0 458.39 441.31 15.20 o -2 7 0 22.54 22.07 2.30 o -1 7 0 635.92 596.59 54.38 o 0 7 0 18.04 19.54 1.48 o 1 7 0 234.89 223.58 13.09 o 2 7 0 244.19 242.75 25.39 o 3 7 0 56.69 56.01 6.50 o 4 7 0 8.63 6.60 2.60 o -11 8 0 11.10 12.47 2.00 o -10 8 0 6.96 9.71 1.76 o -9 8 0 0.99 1.10 1.13 o -8 8 0 13.87 15.48 1.62 o -7 8 0 89.45 87.80 2.61 o -6 8 0 112.97 110.08 4.03 o -5 8 0 154.81 147.08 2.53 o -4 8 0 48.69 46.24 1.82 o -3 8 0 258.69 248.30 5.80 o -2 8 0 228.89 208.17 16.09 o -1 8 0 4.13 3.90 1.13 o 0 8 0 0.03 -0.56 1.05 o 1 8 0 269.72 259.57 14.69 o 2 8 0 0.95 2.38 1.60 o 3 8 0 39.47 40.38 3.40 o -10 9 0 0.18 -2.50 1.25 o -9 9 0 11.43 13.63 2.70 o -8 9 0 0.00 1.03 2.30 o -7 9 0 61.26 63.05 1.99 o -6 9 0 48.11 43.80 1.69 o -5 9 0 140.21 133.69 3.32 o -4 9 0 115.88 106.96 4.20 o -3 9 0 7.11 6.80 1.80 o -2 9 0 1.13 1.40 1.40 o -1 9 0 59.10 58.28 3.90 o 0 9 0 114.01 115.36 8.90 o 1 9 0 37.97 42.70 2.60 o -9 10 0 41.06 43.50 5.90 o -8 10 0 4.82 7.67 1.48 o -7 10 0 89.08 84.92 3.04 o -6 10 0 3.00 2.75 2.20 o -5 10 0 59.52 56.38 3.40 o -4 10 0 46.73 51.38 3.40 o -3 10 0 117.24 112.75 4.60 o -2 10 0 39.99 40.18 3.20 o -1 10 0 80.41 86.16 4.40 o -6 11 0 0.79 2.40 1.41 o -5 11 0 0.02 -0.14 1.20 o 3 -11 1 12.72 14.99 2.60 o 4 -11 1 35.32 40.98 3.20 o 5 -11 1 2.90 1.40 2.20 o 6 -11 1 0.05 0.36 1.25 o 7 -11 1 43.54 46.88 2.40 o 8 -11 1 7.46 11.04 1.90 o 0 -10 1 7.94 16.10 3.00 o 1 -10 1 48.88 47.27 3.80 o 2 -10 1 56.93 60.38 3.60 o 3 -10 1 26.89 24.99 2.60 o 4 -10 1 14.03 12.79 2.20 o 5 -10 1 145.18 141.34 5.00 o 6 -10 1 0.79 0.82 1.30 o 7 -10 1 51.25 49.49 2.33 o 8 -10 1 1.40 2.89 2.60 o 9 -10 1 44.86 48.33 4.80 o -1 -9 1 20.07 22.22 1.96 o 0 -9 1 50.03 56.89 4.60 o 1 -9 1 95.44 86.22 7.40 o 2 -9 1 28.63 27.86 1.76 o 3 -9 1 332.04 310.67 6.80 o 4 -9 1 14.29 14.99 2.00 o 5 -9 1 200.32 194.72 5.60 o 6 -9 1 0.42 0.11 0.79 o 7 -9 1 265.52 254.27 3.61 o 8 -9 1 23.91 22.74 1.82 o 9 -9 1 4.77 6.32 1.70 o 10 -9 1 18.25 21.33 2.60 o -3 -8 1 0.93 2.18 1.50 o -2 -8 1 52.60 58.36 3.90 o -1 -8 1 11.28 14.21 1.55 o 0 -8 1 14.69 16.16 2.70 o 1 -8 1 78.38 75.44 4.10 o 2 -8 1 260.43 244.51 10.30 o 3 -8 1 136.38 121.94 5.50 o 4 -8 1 98.36 97.18 2.39 o 5 -8 1 0.38 0.60 1.20 o 6 -8 1 27.25 25.63 1.26 o 7 -8 1 10.15 11.37 1.14 o 8 -8 1 78.89 83.03 2.61 o 9 -8 1 2.38 3.83 1.34 o 10 -8 1 22.97 26.40 1.98 o 11 -8 1 0.30 -0.10 1.55 o -4 -7 1 19.48 25.04 2.90 o -3 -7 1 210.87 208.58 22.89 o -2 -7 1 67.87 72.09 5.60 o -1 -7 1 149.60 148.62 17.69 o 0 -7 1 67.18 66.73 6.00 o 1 -7 1 1.91 0.89 0.91 o 2 -7 1 81.57 83.78 4.00 o 3 -7 1 79.71 77.48 1.57 o 4 -7 1 376.04 363.16 6.15 o 5 -7 1 21.52 21.67 1.04 o 6 -7 1 0.06 0.03 0.73 o 7 -7 1 39.90 40.91 1.76 o 8 -7 1 5.99 8.55 1.27 o 9 -7 1 1.58 2.43 1.20 o 10 -7 1 39.23 40.01 2.19 o 11 -7 1 6.84 5.96 1.68 o -5 -6 1 0.00 0.98 1.15 o -4 -6 1 134.65 139.33 12.79 o -3 -6 1 8.76 11.99 2.60 o -2 -6 1 87.52 87.73 9.30 o -1 -6 1 470.74 444.94 28.69 o 0 -6 1 295.32 268.25 18.69 o 1 -6 1 147.28 142.42 4.55 o 2 -6 1 481.78 462.67 6.63 o 3 -6 1 705.99 744.87 9.84 o 4 -6 1 405.45 418.32 3.13 o 5 -6 1 145.16 121.90 2.37 o 6 -6 1 94.12 91.97 2.26 o 7 -6 1 3.78 4.50 0.96 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42.04 4.70 o 9 -4 1 77.46 68.28 11.80 o 10 -4 1 10.68 12.79 2.40 o 11 -4 1 43.03 56.98 3.60 o -8 -3 1 0.94 2.80 2.20 o -7 -3 1 80.80 87.23 2.67 o -6 -3 1 27.81 27.56 2.70 o -5 -3 1 25.42 26.80 1.55 o -4 -3 1 0.63 1.10 0.71 o -3 -3 1 1184.54 1153.44 36.36 o -2 -3 1 75.61 84.88 2.15 o -1 -3 1 557.09 582.14 2.72 o 0 -3 1 82.24 99.97 1.27 o 1 -3 1 3690.73 3774.73 31.36 o 2 -3 1 1297.17 1384.02 14.33 o 3 -3 1 97.13 92.15 0.95 o 4 -3 1 41.58 43.57 0.91 o 5 -3 1 11.68 18.13 0.82 o 6 -3 1 34.81 34.52 1.14 o 7 -3 1 12.04 11.02 0.96 o 8 -3 1 0.13 -1.00 0.99 o 9 -3 1 13.01 18.39 2.20 o 10 -3 1 36.36 41.58 3.00 o 11 -3 1 45.68 54.78 3.60 o -9 -2 1 38.54 42.98 3.80 o -8 -2 1 14.87 20.99 2.80 o -7 -2 1 15.57 19.81 1.54 o -6 -2 1 58.72 51.93 2.80 o -5 -2 1 73.87 67.88 1.47 o -4 -2 1 0.35 0.35 0.53 o -3 -2 1 62.02 46.92 0.97 o -2 -2 1 0.52 2.03 0.29 o -1 -2 1 1207.87 1163.60 12.13 o 0 -2 1 5208.79 4945.51 135.34 o 1 -2 1 1330.67 1430.76 9.74 o 2 -2 1 29797.89 23225.27 404.23 o 3 -2 1 5670.71 5840.07 25.23 o 4 -2 1 249.39 279.64 4.49 o 5 -2 1 221.33 242.77 14.59 o 6 -2 1 749.14 683.09 86.95 o 7 -2 1 4.13 4.72 0.81 o 8 -2 1 116.88 105.56 11.83 o 9 -2 1 0.87 2.40 1.60 o -8 -1 1 16.67 20.80 1.70 o -7 -1 1 0.04 0.34 0.91 o -6 -1 1 237.51 241.54 16.03 o -5 -1 1 337.00 340.58 24.30 o -4 -1 1 368.72 399.94 26.60 o -3 -1 1 236.25 226.01 15.43 o -2 -1 1 225.76 208.46 14.43 o -1 -1 1 43.31 47.95 1.88 o 0 -1 1 351.81 339.63 11.20 o 1 -1 1 44.19 46.78 0.80 o 2 -1 1 140.61 139.95 1.18 o 3 -1 1 1195.34 1180.53 116.81 o 4 -1 1 734.16 704.02 100.29 o 5 -1 1 100.46 93.31 11.41 o 6 -1 1 2.59 1.81 0.65 o 7 -1 1 266.91 253.83 27.20 o 8 -1 1 116.43 121.75 4.00 o 9 -1 1 9.80 15.39 2.20 o -9 0 1 0.12 1.00 1.60 o -8 0 1 200.03 198.79 14.73 o -7 0 1 0.13 0.87 0.76 o -6 0 1 267.40 264.47 22.90 o -5 0 1 118.89 121.20 12.52 o -4 0 1 1573.88 1517.67 168.76 o -3 0 1 16.95 15.13 1.76 o -2 0 1 117.40 114.16 6.40 o -1 0 1 143.58 147.13 15.36 o 0 0 1 1160.34 1186.71 7.40 o 1 0 1 7364.75 6674.55 264.46 o 2 0 1 548.36 522.03 39.15 o 3 0 1 85.18 72.45 4.98 o 4 0 1 108.12 90.48 7.42 o 5 0 1 125.85 133.37 7.68 o 6 0 1 522.33 492.53 22.37 o 7 0 1 65.31 63.42 2.05 o 8 0 1 64.25 60.34 3.80 o 9 0 1 35.75 39.38 3.20 o -9 1 1 11.40 11.87 4.20 o -8 1 1 376.30 347.45 66.87 o -7 1 1 0.07 -0.49 0.67 o -6 1 1 57.90 54.49 6.57 o -5 1 1 356.56 378.32 41.45 o -4 1 1 116.95 139.01 10.44 o -3 1 1 394.84 387.33 20.89 o -2 1 1 584.58 573.85 10.30 o -1 1 1 42.64 58.16 7.04 o 0 1 1 23.68 24.81 0.47 o 1 1 1 998.19 949.53 23.59 o 2 1 1 404.63 407.03 2.31 o 3 1 1 116.26 109.71 1.40 o 4 1 1 327.13 305.20 2.70 o 5 1 1 105.38 93.94 2.92 o 6 1 1 95.88 92.67 2.99 o 7 1 1 40.37 39.06 1.90 o 8 1 1 6.09 6.20 2.20 o 9 1 1 7.07 9.20 2.60 o -11 2 1 11.48 15.99 2.60 o -10 2 1 46.87 48.25 8.90 o -9 2 1 0.22 0.55 1.05 o -8 2 1 47.78 46.88 11.40 o -7 2 1 14.71 11.85 1.50 o -6 2 1 0.39 0.55 0.51 o -5 2 1 83.35 69.69 2.47 o -4 2 1 173.04 177.95 1.50 o -3 2 1 196.85 210.32 2.26 o -2 2 1 513.40 537.67 15.09 o -1 2 1 3063.25 2911.86 139.04 o 0 2 1 8.43 6.10 0.41 o 1 2 1 191.15 209.28 6.64 o 2 2 1 1.28 1.51 0.40 o 3 2 1 115.63 105.07 3.84 o 4 2 1 70.27 68.38 1.65 o 5 2 1 174.68 155.88 4.25 o 6 2 1 1.13 1.60 1.60 o 7 2 1 8.45 12.39 2.40 o 8 2 1 6.82 13.59 2.60 o -11 3 1 3.08 3.60 2.00 o -10 3 1 1.75 1.34 1.20 o -9 3 1 4.73 1.81 1.20 o -8 3 1 14.33 14.29 2.00 o -7 3 1 73.00 66.22 10.00 o -6 3 1 13.22 12.84 1.10 o -5 3 1 77.37 86.00 1.84 o -4 3 1 12.68 16.96 3.70 o -3 3 1 0.62 2.91 0.30 o -2 3 1 144.43 148.92 5.19 o -1 3 1 91.52 103.52 4.25 o 0 3 1 860.36 845.79 37.64 o 1 3 1 801.28 810.98 38.19 o 2 3 1 12.08 12.24 0.95 o 3 3 1 366.64 376.62 7.86 o 4 3 1 149.38 150.88 3.22 o 5 3 1 28.24 30.00 1.58 o 6 3 1 131.38 149.74 5.00 o 7 3 1 6.51 8.40 2.20 o -11 4 1 13.04 14.65 4.00 o -10 4 1 0.09 -0.13 1.25 o -9 4 1 67.86 61.01 8.60 o -8 4 1 44.62 45.29 1.90 o -7 4 1 226.14 223.81 12.69 o -6 4 1 191.63 207.09 9.20 o -5 4 1 38.62 41.25 1.48 o -4 4 1 1080.14 1066.36 34.16 o -3 4 1 297.47 298.73 4.89 o -2 4 1 446.73 477.87 17.75 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