#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/58/2205853.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_2205853_Fobs loop_ _publ_author_name 'Young, David J.' 'King, Malcolm D.' 'Healy, Peter C.' _publ_section_title ; 1-(4-Bromophenyl)-2-(2-propenylsulfonyl)ethanone ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1668 _journal_page_last o1669 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.393 _cell_angle_beta 89.598 _cell_angle_gamma 88.870 _cell_length_a 5.2868 _cell_length_b 8.5968 _cell_length_c 13.8778 _exptl_crystal_F_000 304.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file at60091sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title 116dy02 _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.33 _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 0 171.95 177.48 8.06 o 2 0 0 5713.69 5520.88 54.56 o 3 0 0 719.50 663.98 29.95 o 4 0 0 7.26 5.75 14.34 o 5 0 0 151.59 181.24 12.22 o 6 0 0 6.86 12.61 22.79 o -6 1 0 2.10 14.50 26.09 o -5 1 0 198.11 190.27 19.45 o -4 1 0 99.05 95.62 12.69 o -3 1 0 170.37 182.61 11.79 o -2 1 0 607.76 601.54 29.54 o -1 1 0 1347.26 1239.32 30.19 o 0 1 0 108.59 100.03 5.43 o 1 1 0 2273.05 2107.75 38.50 o 2 1 0 371.72 344.37 17.10 o 3 1 0 571.61 668.38 38.07 o 4 1 0 127.41 108.53 15.15 o 5 1 0 59.83 10.06 34.31 o 6 1 0 3.68 36.21 37.48 o -6 2 0 11.19 -36.35 36.60 o -5 2 0 229.81 240.78 20.46 o -4 2 0 11.28 28.60 24.79 o -3 2 0 1037.38 1077.70 47.00 o -2 2 0 823.94 857.92 37.11 o -1 2 0 1117.81 1029.51 32.22 o 0 2 0 2467.46 2428.35 42.48 o 1 2 0 63.74 65.97 7.43 o 2 2 0 1948.71 1815.28 50.79 o 3 2 0 922.54 908.54 43.87 o 4 2 0 119.00 99.91 14.33 o 5 2 0 312.00 300.81 21.82 o 6 2 0 8.79 -6.84 40.42 o -5 3 0 79.38 65.26 35.30 o -4 3 0 354.64 384.28 23.77 o -3 3 0 1051.23 1109.75 50.51 o -2 3 0 1935.11 1989.95 57.77 o -1 3 0 1226.89 1331.29 41.80 o 0 3 0 6843.79 6822.54 87.59 o 1 3 0 500.11 538.43 28.66 o 2 3 0 351.27 360.70 19.16 o 3 3 0 161.33 154.29 13.68 o 4 3 0 81.27 30.21 31.85 o 5 3 0 1.94 -35.25 35.25 o 6 3 0 10.70 -38.01 38.30 o -5 4 0 31.07 -12.72 36.77 o -4 4 0 0.54 33.94 22.07 o -3 4 0 53.77 46.61 23.29 o -2 4 0 225.13 240.24 14.47 o -1 4 0 172.92 187.70 11.16 o 0 4 0 312.31 332.44 17.75 o 1 4 0 39.22 33.69 8.54 o 2 4 0 691.49 664.06 40.25 o 3 4 0 75.27 71.59 13.48 o 4 4 0 238.89 231.79 19.28 o 5 4 0 113.53 33.94 44.52 o -5 5 0 161.89 165.60 19.70 o -4 5 0 25.14 57.86 29.08 o -3 5 0 461.55 482.41 29.48 o -2 5 0 736.91 732.71 45.90 o -1 5 0 482.76 510.28 25.83 o 0 5 0 2760.58 2679.45 72.27 o 1 5 0 0.63 12.63 15.15 o 2 5 0 483.41 467.03 27.22 o 3 5 0 562.98 588.12 33.78 o 4 5 0 4.11 48.50 25.21 o 5 5 0 112.83 167.94 19.25 o -4 6 0 49.67 60.80 15.15 o -3 6 0 128.60 124.47 16.45 o -2 6 0 134.02 149.88 14.90 o -1 6 0 57.93 55.68 11.73 o 0 6 0 285.11 304.29 18.26 o 1 6 0 72.05 83.38 12.69 o 2 6 0 42.96 34.00 27.59 o 3 6 0 2.45 23.20 26.99 o 4 6 0 16.45 -11.62 25.32 o 5 6 0 1.13 38.04 36.91 o -4 7 0 12.17 22.47 22.72 o -3 7 0 217.57 231.28 19.53 o -2 7 0 140.94 121.14 17.13 o -1 7 0 167.32 198.70 16.28 o 0 7 0 563.14 575.54 31.88 o 1 7 0 47.92 89.94 13.57 o 2 7 0 633.44 611.46 36.55 o 3 7 0 31.07 57.32 32.16 o 4 7 0 107.46 108.19 19.13 o -3 8 0 156.24 179.87 19.78 o -2 8 0 87.37 137.31 17.38 o -1 8 0 2.15 23.23 26.03 o 0 8 0 268.85 258.42 20.32 o 1 8 0 143.49 152.06 16.68 o 2 8 0 70.26 79.65 16.68 o 3 8 0 64.26 74.50 38.01 o -2 9 0 37.24 23.12 32.25 o -1 9 0 81.84 92.54 16.99 o 0 9 0 53.88 66.05 16.59 o 1 9 0 23.45 48.08 31.18 o 2 9 0 4.07 22.67 26.79 o -2 -9 1 65.04 56.78 35.30 o -1 -9 1 23.92 36.83 33.92 o 0 -9 1 77.89 108.84 16.99 o 1 -9 1 117.57 115.18 19.11 o 2 -9 1 0.23 31.77 26.79 o -3 -8 1 17.57 -6.50 36.52 o -2 -8 1 99.80 96.49 17.24 o -1 -8 1 120.67 125.27 17.66 o 0 -8 1 22.75 -25.41 31.29 o 1 -8 1 152.99 147.45 18.03 o 2 -8 1 15.58 18.74 28.86 o 3 -8 1 30.22 52.77 15.12 o -4 -7 1 0.54 17.41 30.53 o -3 -7 1 30.71 -0.17 34.93 o -2 -7 1 69.03 77.19 15.18 o -1 -7 1 20.55 -28.74 28.74 o 0 -7 1 77.57 73.71 15.32 o 1 -7 1 129.68 117.80 17.10 o 2 -7 1 22.12 29.34 24.53 o 3 -7 1 338.67 353.67 23.12 o 4 -7 1 42.49 42.65 34.82 o -4 -6 1 170.09 162.12 19.90 o -3 -6 1 16.49 7.09 27.19 o -2 -6 1 676.47 709.71 35.22 o -1 -6 1 288.19 325.03 20.97 o 0 -6 1 184.86 178.63 15.21 o 1 -6 1 706.73 730.82 47.91 o 2 -6 1 64.67 63.11 14.13 o 3 -6 1 227.12 208.16 19.11 o 4 -6 1 150.44 107.86 20.18 o -5 -5 1 4.11 46.66 32.50 o -4 -5 1 38.92 18.74 34.00 o -3 -5 1 60.68 67.16 14.70 o -2 -5 1 139.66 135.69 14.78 o -1 -5 1 146.99 172.38 12.92 o 0 -5 1 1292.53 1383.94 54.18 o 1 -5 1 266.11 255.70 16.31 o 2 -5 1 228.25 263.31 16.82 o 3 -5 1 6.10 -9.69 22.89 o 4 -5 1 0.85 23.35 19.67 o 5 -5 1 26.67 18.46 32.33 o -5 -4 1 47.36 63.28 16.56 o -4 -4 1 86.80 54.75 30.81 o -3 -4 1 30.28 29.96 12.69 o -2 -4 1 1052.53 1009.19 47.31 o -1 -4 1 334.40 356.97 19.47 o 0 -4 1 187.60 190.27 12.58 o 1 -4 1 3396.32 3365.01 73.71 o 2 -4 1 0.23 -20.69 20.69 o 3 -4 1 3012.89 2944.08 86.40 o 4 -4 1 122.32 124.25 15.06 o 5 -4 1 89.63 62.12 34.03 o -5 -3 1 91.45 66.00 34.14 o -4 -3 1 653.79 666.91 35.02 o -3 -3 1 30.60 30.07 16.48 o -2 -3 1 1485.43 1514.07 48.53 o -1 -3 1 431.91 421.13 25.41 o 0 -3 1 131.80 140.47 8.73 o 1 -3 1 676.91 686.95 31.34 o 2 -3 1 126.72 133.52 9.72 o 3 -3 1 141.28 125.18 13.06 o 4 -3 1 62.52 58.31 14.92 o 5 -3 1 6.82 -11.62 25.35 o -6 -2 1 0.23 33.49 30.58 o -5 -2 1 17.86 3.65 28.24 o -4 -2 1 44.04 16.87 29.31 o -3 -2 1 268.53 295.33 16.42 o -2 -2 1 1957.79 1935.46 51.24 o -1 -2 1 459.35 474.52 23.32 o 0 -2 1 2026.92 1979.86 38.44 o 1 -2 1 2652.79 2747.84 49.69 o 2 -2 1 1.40 -5.62 11.42 o 3 -2 1 915.50 944.98 42.85 o 4 -2 1 69.34 62.27 12.75 o 5 -2 1 138.06 133.24 17.10 o 6 -2 1 76.28 68.48 18.43 o -6 -1 1 3.93 -18.32 43.24 o -5 -1 1 264.39 248.64 18.40 o -4 -1 1 600.28 613.27 30.69 o -3 -1 1 14.67 2.04 18.40 o -2 -1 1 2325.68 2256.11 48.98 o -1 -1 1 6386.84 6222.81 64.87 o 0 -1 1 579.54 610.81 15.91 o 1 -1 1 4531.37 4331.67 52.88 o 2 -1 1 78.46 93.92 6.87 o 3 -1 1 1796.15 1806.97 52.26 o 4 -1 1 369.12 364.07 20.29 o 5 -1 1 33.62 35.27 23.29 o 6 -1 1 18.42 7.09 29.31 o -6 0 1 31.06 40.86 17.16 o -5 0 1 55.13 35.99 11.12 o -4 0 1 175.15 173.99 9.33 o -3 0 1 1.47 13.02 8.34 o -2 0 1 368.34 383.45 14.07 o -1 0 1 12.92 10.76 2.36 o 1 0 1 294.79 287.39 8.88 o 2 0 1 19.76 23.53 12.21 o 3 0 1 15.87 -5.52 11.15 o 4 0 1 19.91 8.56 13.26 o 5 0 1 143.38 154.54 18.16 o 6 0 1 5.53 13.38 25.03 o -6 1 1 0.33 15.77 24.56 o -5 1 1 61.66 43.39 25.24 o -4 1 1 119.15 118.17 11.62 o -3 1 1 661.20 664.85 33.27 o -2 1 1 4042.29 4035.52 62.72 o -1 1 1 26.64 16.70 3.96 o 0 1 1 3546.67 3547.18 34.85 o 1 1 1 11123.02 10976.99 88.16 o 2 1 1 13.45 23.66 6.13 o 3 1 1 2817.75 3002.42 69.70 o 4 1 1 107.63 73.66 13.85 o 5 1 1 18.49 43.81 14.81 o 6 1 1 150.92 140.90 21.76 o -6 2 1 14.00 17.18 30.10 o -5 2 1 224.05 223.57 18.12 o -4 2 1 604.02 568.36 29.51 o -3 2 1 3.54 24.17 16.48 o -2 2 1 1035.66 1016.28 36.91 o -1 2 1 887.28 893.42 28.09 o 0 2 1 98.69 102.77 6.36 o 1 2 1 96.95 65.69 6.90 o 2 2 1 227.67 222.01 14.70 o 3 2 1 268.54 279.42 16.82 o 4 2 1 3.17 36.29 22.61 o 5 2 1 14.50 27.11 33.49 o 6 2 1 1.13 -40.73 41.77 o -5 3 1 2.91 33.49 26.62 o -4 3 1 450.88 432.18 28.66 o -3 3 1 388.04 381.62 24.14 o -2 3 1 1432.25 1515.23 48.36 o -1 3 1 599.64 627.40 29.34 o 0 3 1 1983.99 1935.88 45.65 o 1 3 1 2841.63 2880.29 59.33 o 2 3 1 282.45 262.54 15.09 o 3 3 1 1202.41 1134.60 53.11 o 4 3 1 3.99 33.44 25.30 o 5 3 1 225.38 264.61 20.92 o 6 3 1 29.92 15.32 40.13 o -5 4 1 165.95 170.35 19.78 o -4 4 1 72.23 75.04 13.28 o -3 4 1 37.06 8.51 23.06 o -2 4 1 2605.55 2664.38 71.51 o -1 4 1 720.77 888.70 37.82 o 0 4 1 3722.94 3914.66 74.36 o 1 4 1 1305.72 1241.32 43.58 o 2 4 1 192.68 178.43 12.92 o 3 4 1 602.64 620.51 31.32 o 4 4 1 294.09 294.82 20.01 o 5 4 1 14.13 29.54 30.69 o -5 5 1 54.59 60.17 32.50 o -4 5 1 158.32 173.31 17.38 o -3 5 1 3.82 29.06 21.40 o -2 5 1 353.61 351.72 20.12 o -1 5 1 295.16 288.43 17.33 o 0 5 1 43.96 46.86 9.16 o 1 5 1 118.02 109.66 11.11 o 2 5 1 221.59 235.52 15.77 o 3 5 1 160.97 146.52 14.95 o 4 5 1 29.54 10.97 30.30 o 5 5 1 32.82 -42.28 42.28 o -4 6 1 133.38 137.90 18.71 o -3 6 1 200.40 217.43 17.07 o -2 6 1 871.35 805.52 49.24 o -1 6 1 5.82 30.36 19.62 o 0 6 1 1123.19 1124.90 51.64 o 1 6 1 1264.07 1275.04 56.78 o 2 6 1 46.25 21.37 27.53 o 3 6 1 443.09 456.69 25.30 o 4 6 1 65.82 9.72 41.04 o 5 6 1 26.14 55.71 37.14 o -4 7 1 100.01 92.68 18.54 o -3 7 1 6.93 -13.79 28.04 o -2 7 1 256.82 241.66 17.01 o -1 7 1 147.53 149.29 15.26 o 0 7 1 32.75 41.07 25.21 o 1 7 1 189.14 204.38 17.01 o 2 7 1 21.09 -7.72 27.47 o 3 7 1 16.04 4.58 27.95 o 4 7 1 8.41 -14.33 36.97 o -3 8 1 21.80 20.63 33.78 o -2 8 1 153.22 149.88 16.70 o -1 8 1 10.13 3.28 28.89 o 0 8 1 253.99 232.98 19.16 o 1 8 1 64.26 80.41 15.09 o 2 8 1 178.91 164.61 18.48 o 3 8 1 107.01 108.17 17.98 o -2 9 1 166.51 179.81 19.84 o -1 9 1 0.25 -3.82 32.25 o 0 9 1 54.02 46.18 34.74 o 1 9 1 91.88 76.40 38.83 o 2 9 1 68.12 53.08 32.56 o -1 -9 2 24.62 12.41 35.50 o 0 -9 2 0.37 19.56 31.15 o 1 -9 2 14.79 46.49 25.27 o -3 -8 2 1.59 -1.41 31.26 o -2 -8 2 58.10 46.69 32.16 o -1 -8 2 94.39 105.11 16.20 o 0 -8 2 10.34 44.46 24.56 o 1 -8 2 189.21 207.51 20.29 o 2 -8 2 84.23 112.86 17.13 o 3 -8 2 9.36 28.60 32.39 o -4 -7 2 16.29 40.93 39.97 o -3 -7 2 160.06 154.91 17.89 o -2 -7 2 33.92 32.79 25.18 o -1 -7 2 472.99 502.22 32.79 o 0 -7 2 113.75 109.78 15.57 o 1 -7 2 188.34 163.17 17.61 o 2 -7 2 183.47 207.43 17.13 o 3 -7 2 11.14 -8.65 34.68 o 4 -7 2 19.53 29.51 33.44 o -4 -6 2 12.85 -10.80 37.25 o -3 -6 2 0.93 27.67 13.74 o -2 -6 2 1.88 -17.30 26.46 o -1 -6 2 118.69 125.72 15.23 o 0 -6 2 45.88 50.54 11.76 o 1 -6 2 376.58 364.29 22.87 o 2 -6 2 2.88 12.97 24.14 o 3 -6 2 137.02 137.79 17.38 o 4 -6 2 185.20 206.10 19.78 o -5 -5 2 19.32 19.08 38.95 o -4 -5 2 226.44 205.08 20.32 o -3 -5 2 99.22 91.29 15.35 o -2 -5 2 144.38 49.29 31.68 o -1 -5 2 1540.17 1408.67 57.09 o 0 -5 2 32.60 35.25 20.15 o 1 -5 2 899.96 779.77 44.43 o 2 -5 2 728.34 686.59 32.25 o 3 -5 2 13.93 36.18 25.69 o 4 -5 2 238.20 196.29 19.30 o 5 -5 2 31.70 40.59 23.66 o -5 -4 2 38.17 57.60 33.38 o -4 -4 2 25.05 10.68 31.97 o -3 -4 2 164.98 167.83 15.52 o -2 -4 2 133.43 146.46 12.72 o -1 -4 2 681.80 687.49 35.08 o 0 -4 2 36.75 38.78 8.54 o 1 -4 2 589.87 570.37 32.79 o 2 -4 2 58.54 54.07 10.46 o 3 -4 2 383.66 352.93 20.69 o 4 -4 2 20.47 -3.87 29.85 o 5 -4 2 11.35 37.85 12.38 o -5 -3 2 19.17 -21.82 33.72 o -4 -3 2 124.95 129.48 16.28 o -3 -3 2 59.49 66.53 11.96 o -2 -3 2 99.82 122.24 9.38 o -1 -3 2 561.91 570.08 28.46 o 0 -3 2 2.17 -1.75 13.28 o 1 -3 2 2146.02 2019.54 50.71 o 2 -3 2 313.24 310.85 18.63 o 3 -3 2 656.85 666.46 38.38 o 4 -3 2 1069.08 1038.39 54.58 o 5 -3 2 3.07 31.23 20.66 o -6 -2 2 41.45 9.44 37.99 o -5 -2 2 2.45 14.47 27.78 o -4 -2 2 877.95 849.90 52.09 o -3 -2 2 464.99 476.67 22.64 o -2 -2 2 1633.71 1724.30 47.51 o -1 -2 2 1305.05 1316.14 35.92 o 0 -2 2 118.70 114.78 6.84 o 1 -2 2 1633.65 1634.56 39.54 o 2 -2 2 1191.42 1258.82 40.90 o 3 -2 2 9.34 11.25 14.44 o 4 -2 2 43.06 53.56 11.14 o 5 -2 2 0.14 1.53 25.49 o 6 -2 2 6.63 22.64 33.58 o -6 -1 2 20.44 45.90 32.19 o -5 -1 2 0.22 0.42 25.78 o -4 -1 2 24.73 32.14 21.42 o -3 -1 2 28.57 18.77 18.40 o -2 -1 2 71.09 62.89 7.24 o -1 -1 2 8460.62 8617.55 81.57 o 0 -1 2 5108.45 5035.52 52.91 o 1 -1 2 3646.10 3602.32 50.28 o 2 -1 2 110.23 134.76 7.72 o 3 -1 2 365.71 323.00 18.12 o 4 -1 2 432.86 446.91 23.69 o 5 -1 2 29.59 26.17 22.92 o 6 -1 2 61.92 82.50 15.09 o -6 0 2 38.32 49.45 17.06 o -5 0 2 72.52 81.12 16.35 o -4 0 2 1218.71 1223.28 40.77 o -3 0 2 861.79 830.02 25.33 o -2 0 2 859.72 803.23 19.75 o -1 0 2 6186.14 5999.72 58.12 o 0 0 2 258.70 244.35 6.77 o 1 0 2 8326.37 7932.94 49.81 o 2 0 2 895.54 901.41 21.37 o 3 0 2 1219.57 1237.10 30.74 o 4 0 2 636.86 653.74 28.18 o 5 0 2 57.31 60.54 15.70 o 6 0 2 32.13 56.83 13.97 o -6 1 2 104.69 122.64 15.32 o -5 1 2 1.31 4.58 12.61 o -4 1 2 254.96 257.09 15.23 o -3 1 2 147.80 129.11 9.10 o -2 1 2 405.57 415.25 21.08 o -1 1 2 1263.12 1229.73 26.96 o 0 1 2 655.67 668.36 16.11 o 1 1 2 2653.13 2772.80 40.84 o 2 1 2 1066.26 1113.00 33.78 o 3 1 2 46.54 41.15 7.80 o 4 1 2 5.08 -4.80 22.95 o 5 1 2 44.63 40.25 13.31 o 6 1 2 26.24 52.15 32.39 o -6 2 2 1.46 -16.00 29.71 o -5 2 2 7.67 -12.21 27.84 o -4 2 2 321.30 334.64 18.40 o -3 2 2 56.41 54.07 8.17 o -2 2 2 2145.25 2240.76 50.59 o -1 2 2 4321.89 4267.90 58.93 o 0 2 2 364.40 349.68 17.07 o 1 2 2 7199.87 7214.78 78.26 o 2 2 2 306.90 322.66 15.94 o 3 2 2 806.38 866.40 39.99 o 4 2 2 997.35 944.86 54.38 o 5 2 2 23.13 52.34 31.66 o 6 2 2 80.71 87.62 20.24 o -5 3 2 10.96 31.23 22.89 o -4 3 2 1156.23 1135.11 56.81 o -3 3 2 785.93 807.22 40.84 o -2 3 2 339.35 342.87 18.00 o -1 3 2 2331.44 2426.34 51.61 o 0 3 2 100.54 98.25 7.77 o 1 3 2 465.10 474.97 25.55 o 2 3 2 41.02 45.76 8.48 o 3 3 2 20.10 24.73 21.68 o 4 3 2 26.84 32.84 25.58 o 5 3 2 6.27 -14.08 33.10 o 6 3 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