#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237008.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_2237008_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Lee, Uk' _publ_section_title ; 3-(4-Bromophenylsulfonyl)-5-ethyl-2-methyl-1-benzofuran ; _journal_coeditor_code RN2111 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3487 _journal_volume 68 _journal_year 2012 _space_group_IT_number 78 _symmetry_space_group_name_Hall 'P 4cw' _symmetry_space_group_name_H-M 'P 43' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.2785 _cell_length_b 10.2785 _cell_length_c 15.2899 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file rn2111Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1219 IN P4(3)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.10 _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+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' 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 0 0 -20 463.43 511.85 46.95 o 0 1 -20 24.23 26.17 17.61 o 1 1 -20 149.31 165.72 26.91 o -1 2 -20 15.71 25.29 18.61 o 0 2 -20 27.16 14.29 18.16 o 1 2 -20 350.07 406.93 32.92 o 0 1 -19 47.34 22.21 13.11 o 1 1 -19 41.80 18.08 12.83 o -1 2 -19 27.94 6.87 21.76 o 0 2 -19 38.78 28.53 13.52 o 1 2 -19 7.15 -6.91 13.02 o 2 2 -19 25.78 18.01 16.99 o -2 3 -19 32.85 62.59 18.67 o -1 3 -19 106.11 103.94 18.97 o 0 3 -19 59.91 85.40 19.56 o 1 3 -19 99.50 83.95 15.76 o 2 3 -19 29.97 17.03 16.87 o 3 3 -19 31.94 22.65 16.15 o -3 4 -19 5.25 -22.90 22.90 o -2 4 -19 4.52 -7.47 14.59 o -1 4 -19 191.47 186.74 23.62 o 0 4 -19 23.76 11.86 18.67 o 1 4 -19 121.05 134.30 17.37 o 2 4 -19 158.00 185.55 21.74 o 3 4 -19 155.25 89.89 30.34 o 0 5 -19 57.31 91.45 30.06 o 0 1 -18 251.20 269.75 15.73 o 1 1 -18 147.22 140.19 14.75 o -1 2 -18 323.78 307.03 24.88 o 0 2 -18 234.37 253.81 17.78 o 1 2 -18 3.63 -4.59 11.47 o 2 2 -18 29.88 26.16 11.82 o -2 3 -18 240.15 287.29 22.20 o -1 3 -18 59.98 71.79 20.33 o 0 3 -18 125.05 143.90 15.78 o 1 3 -18 370.20 393.36 27.93 o 2 3 -18 1.76 -13.46 13.46 o 3 3 -18 87.96 91.59 21.33 o -3 4 -18 61.85 66.89 21.67 o -2 4 -18 48.65 26.15 20.33 o -1 4 -18 75.08 56.89 16.44 o 0 4 -18 33.49 4.74 15.31 o 1 4 -18 142.22 173.09 19.78 o 2 4 -18 2.35 -14.33 14.33 o 3 4 -18 10.78 26.23 20.49 o 4 4 -18 98.65 111.41 25.63 o -4 5 -18 12.87 30.34 30.92 o -3 5 -18 11.31 -14.54 22.42 o -2 5 -18 78.64 102.35 17.43 o -1 5 -18 66.77 71.40 16.19 o 0 5 -18 5.15 -14.30 14.30 o 1 5 -18 3.14 -3.94 15.87 o 2 5 -18 86.97 45.75 27.54 o 3 5 -18 23.00 96.76 29.20 o 4 5 -18 85.56 92.18 30.34 o -2 6 -18 59.11 48.29 20.96 o -1 6 -18 79.21 97.66 17.35 o 0 6 -18 11.97 8.14 15.25 o 1 6 -18 8.07 9.53 20.22 o 2 6 -18 54.77 36.16 21.61 o 0 1 -17 96.63 77.16 10.58 o 1 1 -17 72.46 65.92 10.43 o -1 2 -17 3.81 3.99 8.59 o 0 2 -17 143.16 158.48 14.42 o 1 2 -17 338.89 359.81 18.96 o 2 2 -17 127.81 150.34 15.30 o -2 3 -17 316.03 309.21 38.36 o -1 3 -17 42.66 36.94 14.30 o 0 3 -17 62.40 63.52 11.89 o 1 3 -17 74.78 74.15 14.68 o 2 3 -17 102.00 113.52 17.18 o 3 3 -17 2.73 -11.87 18.21 o -3 4 -17 14.73 4.80 18.53 o -2 4 -17 41.86 21.45 20.19 o -1 4 -17 116.71 107.59 15.07 o 0 4 -17 31.65 17.04 12.32 o 1 4 -17 155.76 125.37 21.05 o 2 4 -17 125.26 84.82 16.52 o 3 4 -17 150.84 188.15 20.47 o 4 4 -17 255.16 247.16 28.60 o -4 5 -17 214.35 211.68 28.28 o -3 5 -17 9.85 19.34 21.17 o -2 5 -17 36.84 24.02 18.53 o -1 5 -17 144.65 163.76 17.47 o 0 5 -17 86.54 100.19 15.68 o 1 5 -17 192.36 198.00 25.70 o 2 5 -17 102.64 125.32 18.17 o 3 5 -17 44.32 34.18 16.64 o 4 5 -17 51.38 36.63 22.10 o 5 5 -17 53.50 50.38 29.77 o -4 6 -17 41.50 44.09 28.05 o -3 6 -17 18.87 -0.91 18.86 o -2 6 -17 97.86 98.10 21.38 o -1 6 -17 318.92 300.68 21.84 o 0 6 -17 2.15 -5.84 13.67 o 1 6 -17 5.45 4.45 23.14 o 2 6 -17 77.42 112.15 30.08 o 3 6 -17 42.03 76.16 21.73 o 4 6 -17 163.38 131.11 31.49 o -2 7 -17 14.96 20.61 33.78 o -1 7 -17 46.96 33.15 18.52 o 0 7 -17 178.02 209.41 22.62 o 1 7 -17 181.59 220.49 23.04 o 2 7 -17 110.27 104.57 28.70 o 0 0 -16 347.41 398.49 36.07 o 0 1 -16 24.36 17.94 8.76 o 1 1 -16 564.12 556.99 20.71 o -1 2 -16 18.34 11.90 7.88 o 0 2 -16 68.56 74.73 9.00 o 1 2 -16 753.59 790.57 30.55 o 2 2 -16 152.10 173.89 16.33 o -2 3 -16 6.36 18.07 14.10 o -1 3 -16 299.31 352.56 16.98 o 0 3 -16 198.88 187.47 15.51 o 1 3 -16 246.64 227.30 16.84 o 2 3 -16 165.82 167.08 26.97 o 3 3 -16 188.66 202.25 19.05 o -3 4 -16 252.73 251.99 23.34 o -2 4 -16 107.68 104.84 18.54 o -1 4 -16 262.88 260.84 17.90 o 0 4 -16 52.32 64.18 13.17 o 1 4 -16 78.55 51.16 14.90 o 2 4 -16 361.35 370.82 31.26 o 3 4 -16 64.49 52.66 15.78 o 4 4 -16 144.69 149.18 23.06 o -4 5 -16 36.33 32.72 17.51 o -3 5 -16 23.04 15.96 16.01 o -2 5 -16 12.51 18.20 17.19 o -1 5 -16 16.92 14.05 12.93 o 0 5 -16 224.38 227.74 17.73 o 1 5 -16 45.01 67.54 16.11 o 2 5 -16 38.62 39.58 14.04 o 3 5 -16 3.37 -15.26 15.61 o 4 5 -16 35.11 31.95 16.46 o 5 5 -16 14.71 -9.42 18.63 o -5 6 -16 27.06 38.65 22.40 o -4 6 -16 16.25 40.94 29.35 o -3 6 -16 128.18 139.04 22.11 o -2 6 -16 40.69 16.54 18.50 o -1 6 -16 8.87 -12.45 12.45 o 0 6 -16 132.83 105.47 21.32 o 1 6 -16 108.05 131.78 21.90 o 2 6 -16 152.75 161.47 18.20 o 3 6 -16 54.98 62.93 16.82 o 4 6 -16 33.18 26.80 17.14 o 5 6 -16 27.55 -0.57 24.05 o 6 6 -16 52.06 89.89 32.64 o -4 7 -16 40.50 13.08 27.20 o -3 7 -16 26.94 22.05 23.62 o -2 7 -16 184.77 134.07 31.02 o -1 7 -16 44.23 22.94 14.55 o 0 7 -16 11.98 38.10 15.48 o 1 7 -16 65.67 67.40 15.65 o 2 7 -16 15.33 26.86 16.92 o 3 7 -16 121.48 137.97 23.48 o 4 7 -16 8.33 -1.52 20.22 o -2 8 -16 31.81 1.15 35.50 o -1 8 -16 25.68 31.62 20.33 o 0 8 -16 1.28 -0.44 17.96 o 1 8 -16 29.50 43.08 17.98 o 2 8 -16 17.85 12.83 19.07 o 0 1 -15 468.81 448.17 16.32 o 1 1 -15 406.43 413.50 15.64 o -1 2 -15 409.17 386.79 15.25 o 0 2 -15 114.81 112.62 8.84 o 1 2 -15 19.05 16.22 8.51 o 2 2 -15 115.25 129.08 12.83 o -2 3 -15 70.03 83.59 13.22 o -1 3 -15 70.46 79.49 10.16 o 0 3 -15 303.30 302.31 17.68 o 1 3 -15 359.95 363.31 19.74 o 2 3 -15 29.18 40.40 11.11 o 3 3 -15 60.89 80.92 12.92 o -3 4 -15 25.19 38.19 14.77 o -2 4 -15 3.96 26.06 14.57 o -1 4 -15 1052.54 1015.11 46.33 o 0 4 -15 387.17 384.26 20.87 o 1 4 -15 275.29 270.10 17.94 o 2 4 -15 158.17 148.71 14.67 o 3 4 -15 387.03 405.52 24.96 o 4 4 -15 348.64 321.84 24.24 o -4 5 -15 45.60 49.55 17.29 o -3 5 -15 470.12 498.22 31.09 o -2 5 -15 427.89 429.94 28.81 o -1 5 -15 331.18 315.52 24.48 o 0 5 -15 152.41 158.00 15.82 o 1 5 -15 174.21 185.58 16.41 o 2 5 -15 395.36 448.70 26.82 o 3 5 -15 14.54 15.01 14.95 o 4 5 -15 115.94 100.53 17.37 o 5 5 -15 138.92 123.60 19.66 o -5 6 -15 45.86 55.53 19.21 o -4 6 -15 5.66 6.94 17.39 o -3 6 -15 206.72 207.87 22.91 o -2 6 -15 108.44 57.83 18.78 o -1 6 -15 216.51 215.78 25.52 o 0 6 -15 188.00 210.35 17.65 o 1 6 -15 12.81 -6.85 12.60 o 2 6 -15 247.13 250.68 20.97 o 3 6 -15 1.38 8.89 14.59 o 4 6 -15 153.78 153.97 19.29 o 5 6 -15 200.13 218.03 27.75 o 6 6 -15 32.85 35.67 21.84 o -6 7 -15 14.40 16.33 21.18 o -5 7 -15 25.15 36.44 24.33 o -4 7 -15 43.86 48.01 19.28 o -3 7 -15 16.27 27.29 18.91 o -2 7 -15 63.17 46.47 20.28 o -1 7 -15 130.54 126.96 22.38 o 0 7 -15 107.73 106.38 15.64 o 1 7 -15 90.06 102.34 17.30 o 2 7 -15 70.44 75.77 17.98 o 3 7 -15 72.27 60.21 17.85 o 4 7 -15 13.82 20.60 16.01 o 5 7 -15 176.41 154.19 24.91 o 6 7 -15 136.61 102.49 32.06 o -4 8 -15 63.82 22.33 33.78 o -3 8 -15 83.38 127.58 40.65 o -2 8 -15 31.75 28.13 21.46 o -1 8 -15 123.94 145.47 24.47 o 0 8 -15 145.59 153.91 18.38 o 1 8 -15 106.27 87.44 19.34 o 2 8 -15 43.85 30.95 25.48 o 3 8 -15 50.19 53.75 29.77 o 4 8 -15 101.58 83.37 23.18 o -2 9 -15 106.92 179.78 44.09 o -1 9 -15 17.90 28.05 34.35 o 0 9 -15 7.44 20.09 19.94 o 1 9 -15 30.10 52.47 21.24 o 2 9 -15 120.80 152.14 25.31 o 0 1 -14 6.88 2.68 6.01 o 1 1 -14 76.17 85.37 7.31 o -1 2 -14 330.66 344.61 15.29 o 0 2 -14 828.12 810.70 27.26 o 1 2 -14 0.55 -6.53 6.67 o 2 2 -14 27.21 21.20 7.30 o -2 3 -14 651.47 646.65 23.55 o -1 3 -14 148.82 148.25 13.05 o 0 3 -14 81.69 68.06 9.15 o 1 3 -14 666.61 679.90 28.16 o 2 3 -14 393.56 400.62 18.36 o 3 3 -14 356.95 391.83 20.40 o -3 4 -14 228.41 243.82 17.31 o -2 4 -14 15.85 -12.00 15.65 o -1 4 -14 37.64 53.96 14.89 o 0 4 -14 678.17 676.19 28.83 o 1 4 -14 366.81 375.76 20.15 o 2 4 -14 112.48 121.60 15.37 o 3 4 -14 39.49 39.27 18.02 o 4 4 -14 266.65 259.35 17.90 o -4 5 -14 16.78 14.52 15.04 o -3 5 -14 47.34 37.96 15.91 o -2 5 -14 286.86 276.20 22.46 o -1 5 -14 101.05 131.10 18.52 o 0 5 -14 176.08 160.76 15.87 o 1 5 -14 44.81 26.66 13.29 o 2 5 -14 89.72 94.53 15.00 o 3 5 -14 287.88 288.14 28.51 o 4 5 -14 127.36 129.19 15.34 o 5 5 -14 21.95 16.28 15.65 o -5 6 -14 90.73 89.20 21.84 o -4 6 -14 24.78 11.91 15.42 o -3 6 -14 109.93 92.20 18.67 o -2 6 -14 320.06 339.01 25.57 o -1 6 -14 363.55 306.81 25.44 o 0 6 -14 192.59 176.82 16.37 o 1 6 -14 225.70 244.85 20.43 o 2 6 -14 779.99 790.13 38.79 o 3 6 -14 31.31 24.96 14.21 o 4 6 -14 254.96 271.23 22.64 o 5 6 -14 207.28 201.06 18.72 o 6 6 -14 38.32 32.22 17.09 o -6 7 -14 124.26 120.91 25.27 o -5 7 -14 70.30 58.79 25.60 o -4 7 -14 101.76 112.36 21.01 o -3 7 -14 78.61 83.93 20.11 o -2 7 -14 1.33 17.16 16.35 o -1 7 -14 123.74 138.45 21.45 o 0 7 -14 295.51 333.92 24.11 o 1 7 -14 12.92 7.54 13.74 o 2 7 -14 14.32 19.04 14.67 o 3 7 -14 2.03 12.74 15.42 o 4 7 -14 151.58 134.16 19.83 o 5 7 -14 153.23 173.75 20.89 o 6 7 -14 74.06 59.67 22.42 o 7 7 -14 123.69 111.21 25.76 o -5 8 -14 2.43 -4.84 23.72 o -4 8 -14 42.68 43.46 23.28 o -3 8 -14 164.19 176.87 23.38 o -2 8 -14 5.97 -9.07 17.25 o -1 8 -14 133.99 164.82 23.57 o 0 8 -14 172.54 160.54 19.91 o 1 8 -14 91.54 90.53 18.21 o 2 8 -14 149.86 159.12 20.53 o 3 8 -14 161.71 150.11 19.31 o 4 8 -14 11.70 28.67 18.32 o 5 8 -14 150.37 175.63 23.39 o -4 9 -14 6.22 -12.02 35.50 o -3 9 -14 24.68 -2.86 31.49 o -2 9 -14 80.26 73.29 34.35 o -1 9 -14 26.11 4.58 35.50 o 0 9 -14 98.15 130.54 26.91 o 1 9 -14 60.70 45.89 19.59 o 2 9 -14 18.31 13.92 19.33 o 3 9 -14 156.20 178.39 25.20 o 4 9 -14 77.19 83.48 22.53 o 0 1 -13 1244.61 1244.37 29.70 o 1 1 -13 1088.48 1100.36 31.20 o -1 2 -13 859.32 876.03 26.08 o 0 2 -13 836.30 844.13 25.23 o 1 2 -13 904.00 918.10 27.00 o 2 2 -13 119.39 115.63 8.45 o -2 3 -13 566.88 543.54 21.26 o -1 3 -13 17.60 16.86 9.03 o 0 3 -13 355.10 318.42 13.58 o 1 3 -13 14.85 10.96 6.04 o 2 3 -13 471.21 456.19 19.47 o 3 3 -13 20.18 26.20 14.17 o -3 4 -13 201.22 210.89 19.50 o -2 4 -13 212.93 225.39 15.24 o -1 4 -13 369.21 340.04 22.83 o 0 4 -13 50.72 58.99 8.95 o 1 4 -13 382.61 401.32 22.88 o 2 4 -13 821.26 811.86 31.83 o 3 4 -13 19.82 17.13 10.73 o 4 4 -13 163.85 159.20 14.16 o -4 5 -13 881.77 806.61 33.30 o -3 5 -13 84.29 62.07 15.39 o -2 5 -13 381.57 376.08 24.74 o -1 5 -13 176.27 203.05 19.79 o 0 5 -13 544.82 578.34 32.33 o 1 5 -13 15.48 7.66 18.03 o 2 5 -13 129.39 129.03 17.36 o 3 5 -13 421.57 404.37 21.34 o 4 5 -13 113.14 104.05 15.37 o 5 5 -13 429.25 430.65 23.20 o -5 6 -13 104.56 75.56 17.82 o -4 6 -13 92.74 85.20 17.64 o -3 6 -13 103.42 95.63 17.93 o -2 6 -13 115.19 103.64 17.75 o -1 6 -13 131.98 131.52 18.09 o 0 6 -13 11.68 29.09 18.98 o 1 6 -13 69.34 70.54 14.26 o 2 6 -13 96.51 65.91 14.58 o 3 6 -13 385.67 386.18 24.98 o 4 6 -13 206.88 191.64 16.67 o 5 6 -13 11.23 20.11 12.92 o 6 6 -13 47.77 29.84 17.36 o -6 7 -13 5.76 -6.46 16.98 o -5 7 -13 57.64 34.58 17.57 o -4 7 -13 126.62 105.57 18.81 o -3 7 -13 323.08 328.06 26.53 o -2 7 -13 116.36 99.96 25.43 o -1 7 -13 252.85 275.09 24.76 o 0 7 -13 52.29 33.40 29.20 o 1 7 -13 142.21 150.30 17.85 o 2 7 -13 135.14 122.52 17.22 o 3 7 -13 4.32 5.45 13.72 o 4 7 -13 183.54 222.15 20.41 o 5 7 -13 38.33 38.02 14.41 o 6 7 -13 302.14 284.53 25.53 o 7 7 -13 181.04 153.96 26.49 o -6 8 -13 57.23 27.70 21.84 o -5 8 -13 112.68 120.63 21.80 o -4 8 -13 127.68 134.60 22.02 o -3 8 -13 96.46 94.32 21.37 o -2 8 -13 207.11 228.31 24.94 o -1 8 -13 95.83 121.55 39.79 o 0 8 -13 53.64 45.10 22.81 o 1 8 -13 79.90 77.68 16.24 o 2 8 -13 216.41 291.76 30.17 o 3 8 -13 59.03 62.75 17.07 o 4 8 -13 77.28 89.26 18.23 o 5 8 -13 81.59 98.13 19.05 o 6 8 -13 42.93 43.56 19.85 o -5 9 -13 62.35 92.18 37.79 o -4 9 -13 50.43 55.54 35.50 o -3 9 -13 47.32 51.72 22.31 o -2 9 -13 2.45 5.05 19.88 o -1 9 -13 46.85 45.47 26.40 o 0 9 -13 118.64 121.05 19.24 o 1 9 -13 181.75 190.41 29.50 o 2 9 -13 41.22 52.50 16.65 o 3 9 -13 80.37 77.30 21.59 o 4 9 -13 14.79 4.81 18.82 o 5 9 -13 32.79 32.21 20.30 o -3 10 -13 16.15 49.81 38.93 o -2 10 -13 70.77 49.24 38.93 o -1 10 -13 295.52 286.84 46.95 o 0 10 -13 96.96 124.41 22.53 o 1 10 -13 21.44 14.81 17.67 o 2 10 -13 116.53 129.51 23.39 o 3 10 -13 10.78 18.03 41.22 o 0 0 -12 2489.13 2707.49 99.55 o 0 1 -12 499.27 503.77 13.24 o 1 1 -12 1778.17 1794.98 39.27 o -1 2 -12 285.96 284.09 10.56 o 0 2 -12 107.19 105.66 6.72 o 1 2 -12 419.78 399.05 13.34 o 2 2 -12 188.36 186.78 9.51 o -2 3 -12 66.91 71.74 8.69 o -1 3 -12 188.48 191.03 10.03 o 0 3 -12 1590.28 1653.41 45.54 o 1 3 -12 206.53 223.79 9.86 o 2 3 -12 169.65 179.77 9.64 o 3 3 -12 1382.94 1382.92 48.37 o -3 4 -12 274.94 270.86 16.08 o -2 4 -12 658.16 697.16 26.29 o -1 4 -12 687.85 664.13 24.53 o 0 4 -12 72.75 69.84 10.50 o 1 4 -12 90.11 107.97 9.58 o 2 4 -12 730.28 669.10 27.02 o 3 4 -12 197.00 194.04 14.22 o 4 4 -12 178.32 189.36 14.65 o -4 5 -12 211.51 195.63 15.44 o -3 5 -12 200.03 183.44 16.53 o -2 5 -12 396.50 399.44 21.23 o -1 5 -12 96.07 81.18 14.06 o 0 5 -12 473.01 401.92 36.36 o 1 5 -12 732.80 747.62 34.39 o 2 5 -12 658.21 669.27 27.89 o 3 5 -12 23.76 9.37 10.73 o 4 5 -12 361.37 398.80 27.43 o 5 5 -12 452.20 431.35 27.19 o -5 6 -12 91.03 83.80 16.32 o -4 6 -12 152.08 135.52 17.74 o -3 6 -12 360.83 371.82 25.00 o -2 6 -12 10.34 5.41 13.33 o -1 6 -12 395.81 434.60 31.05 o 0 6 -12 1542.82 1542.43 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