#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232021.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_2232021_Fobs loop_ _publ_author_name 'Abdel-Aziz, Hatem A.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 1-(4-Bromophenyl)-2-(phenylsulfonyl)ethanone ; _journal_coeditor_code PV2446 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2640 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.430 _cell_angle_beta 89.177 _cell_angle_gamma 83.763 _cell_length_a 5.6467 _cell_length_b 10.3597 _cell_length_c 11.1934 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.8006 _[local]_cod_data_source_file pv2446Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.83 _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 1458.35 1544.36 35.55 o 2 0 0 3193.21 2887.60 206.08 o 3 0 0 305.85 271.26 14.00 o 4 0 0 750.98 676.73 27.77 o 5 0 0 819.48 714.70 29.81 o 6 0 0 324.85 322.37 19.78 o -6 1 0 474.53 467.59 19.85 o -5 1 0 44.93 33.77 4.21 o -4 1 0 738.21 672.70 20.29 o -3 1 0 21.00 29.60 4.46 o -2 1 0 878.58 857.16 25.56 o -1 1 0 3970.98 4278.74 91.55 o 0 1 0 4.54 4.15 0.36 o 1 1 0 3559.19 3081.94 66.10 o 2 1 0 704.40 602.58 19.05 o 3 1 0 506.26 467.20 19.12 o 4 1 0 434.45 390.38 19.75 o 5 1 0 3547.60 3106.23 90.09 o 6 1 0 117.56 107.07 11.58 o 7 1 0 195.55 198.28 10.07 o -6 2 0 49.11 38.27 5.32 o -5 2 0 87.47 95.02 6.99 o -4 2 0 146.27 173.18 9.23 o -3 2 0 3327.73 3031.15 76.07 o -2 2 0 1036.02 1129.54 32.01 o -1 2 0 2280.47 2618.82 58.50 o 0 2 0 420.00 495.22 58.56 o 1 2 0 2509.93 2307.93 28.92 o 2 2 0 581.64 544.25 26.38 o 3 2 0 3370.66 3182.20 77.05 o 4 2 0 60.37 54.70 5.16 o 5 2 0 186.79 152.33 14.88 o 6 2 0 621.96 596.90 29.98 o 7 2 0 159.33 164.06 6.36 o -6 3 0 9.57 11.84 2.96 o -5 3 0 497.10 471.98 22.39 o -4 3 0 493.95 518.77 13.65 o -3 3 0 1355.10 1324.26 40.45 o -2 3 0 336.47 288.41 12.07 o -1 3 0 46.73 34.89 4.60 o 0 3 0 4.77 8.81 1.21 o 1 3 0 463.54 450.00 15.26 o 2 3 0 5374.79 5027.95 76.50 o 3 3 0 396.11 417.42 17.40 o 4 3 0 944.22 829.16 34.51 o 5 3 0 164.64 134.53 14.01 o 6 3 0 276.99 295.60 17.36 o -6 4 0 442.53 477.02 19.58 o -5 4 0 186.33 170.33 13.38 o -4 4 0 530.04 478.13 23.75 o -3 4 0 221.14 213.56 13.07 o -2 4 0 1576.41 1405.46 27.96 o -1 4 0 458.71 508.25 36.30 o 0 4 0 3252.52 3217.69 39.94 o 1 4 0 431.18 426.75 10.91 o 2 4 0 969.72 1017.36 22.20 o 3 4 0 1359.80 1337.10 37.96 o 4 4 0 1026.87 944.91 37.24 o 5 4 0 163.57 124.91 13.48 o 6 4 0 17.74 18.15 4.08 o -6 5 0 396.92 467.54 17.89 o -5 5 0 134.04 120.20 10.91 o -4 5 0 335.40 275.99 17.76 o -3 5 0 302.40 289.15 16.80 o -2 5 0 363.97 336.19 17.38 o -1 5 0 1284.22 1172.69 58.64 o 0 5 0 370.55 330.09 22.98 o 1 5 0 857.72 867.49 27.88 o 2 5 0 596.22 530.72 27.09 o 3 5 0 1269.40 1107.15 45.65 o 4 5 0 3145.61 2894.17 59.66 o 5 5 0 786.79 594.84 30.04 o 6 5 0 125.73 146.45 11.07 o -5 6 0 706.80 786.50 29.87 o -4 6 0 65.70 58.22 7.93 o -3 6 0 431.62 442.98 22.32 o -2 6 0 1150.91 1064.54 79.93 o -1 6 0 1748.19 1615.31 105.46 o 0 6 0 258.12 233.48 17.86 o 1 6 0 2635.60 2519.33 164.27 o 2 6 0 30.30 29.60 6.85 o 3 6 0 57.33 54.99 5.81 o 4 6 0 144.53 138.15 10.08 o 5 6 0 22.86 26.79 4.85 o 6 6 0 195.91 221.47 15.76 o -5 7 0 109.73 116.33 9.07 o -4 7 0 499.22 542.09 25.39 o -3 7 0 357.29 352.06 20.12 o -2 7 0 4.30 2.75 1.36 o -1 7 0 261.33 237.96 10.90 o 0 7 0 4679.79 4504.56 86.81 o 1 7 0 19.38 23.73 3.74 o 2 7 0 794.66 757.70 19.78 o 3 7 0 177.06 177.71 9.57 o 4 7 0 199.17 200.88 12.44 o 5 7 0 589.76 583.56 33.21 o 6 7 0 563.69 556.03 24.34 o -4 8 0 452.06 505.69 22.78 o -3 8 0 459.13 484.81 23.89 o -2 8 0 119.40 119.22 11.41 o -1 8 0 941.90 913.67 24.13 o 0 8 0 9.60 14.09 2.37 o 1 8 0 1964.25 1882.19 35.70 o 2 8 0 288.13 247.68 9.14 o 3 8 0 1.12 2.67 2.02 o 4 8 0 8.59 11.95 3.11 o 5 8 0 391.62 401.50 24.57 o -4 9 0 269.49 256.33 13.83 o -3 9 0 730.69 757.19 37.80 o -2 9 0 34.87 35.20 5.49 o -1 9 0 176.32 185.62 12.54 o 0 9 0 790.35 736.24 30.06 o 1 9 0 281.01 231.87 36.15 o 2 9 0 735.58 738.06 26.88 o 3 9 0 655.07 624.33 22.60 o 4 9 0 199.55 206.07 18.66 o 5 9 0 24.01 20.98 4.57 o -3 10 0 42.86 48.44 6.20 o -2 10 0 1031.42 955.06 37.61 o -1 10 0 131.19 114.61 9.56 o 0 10 0 211.11 182.17 20.95 o 1 10 0 135.34 137.84 16.61 o 2 10 0 1533.87 1525.64 61.25 o 3 10 0 18.39 16.84 5.80 o 4 10 0 122.29 131.02 8.04 o 5 10 0 130.37 111.04 8.13 o -3 11 0 0.92 2.41 1.12 o -2 11 0 261.01 243.74 14.70 o -1 11 0 150.17 138.38 9.44 o 0 11 0 520.34 540.69 31.56 o 1 11 0 223.93 221.05 19.57 o 2 11 0 1.13 1.38 2.46 o 3 11 0 1408.66 1380.12 48.97 o 4 11 0 241.41 251.04 14.41 o 0 12 0 17.26 14.00 4.12 o 1 12 0 325.92 302.24 19.10 o 2 12 0 3.32 4.31 2.58 o 3 12 0 141.27 139.80 9.99 o -2 -12 1 5.57 3.00 2.15 o -1 -12 1 217.87 211.52 14.64 o 0 -12 1 13.41 9.41 3.18 o -4 -11 1 38.24 34.64 4.59 o -3 -11 1 9.18 5.89 2.77 o -2 -11 1 715.28 760.23 34.97 o -1 -11 1 527.68 551.72 30.26 o 0 -11 1 232.10 231.30 18.82 o 1 -11 1 23.13 19.89 5.46 o 2 -11 1 455.60 421.36 19.24 o -4 -10 1 774.36 810.24 33.14 o -3 -10 1 23.18 22.62 6.11 o -2 -10 1 422.97 462.74 18.59 o -1 -10 1 135.50 149.71 10.05 o 0 -10 1 396.75 400.05 18.02 o 1 -10 1 383.22 385.01 32.85 o 2 -10 1 83.75 73.51 8.79 o 3 -10 1 473.81 416.23 19.19 o -5 -9 1 1008.25 1085.55 37.03 o -4 -9 1 2033.23 2151.10 69.89 o -3 -9 1 6.31 5.57 2.20 o -2 -9 1 0.51 1.55 1.00 o -1 -9 1 1633.33 1797.14 43.85 o 0 -9 1 27.03 26.40 3.39 o 1 -9 1 2136.68 2105.63 167.06 o 2 -9 1 16.48 15.93 3.81 o 3 -9 1 307.83 282.57 18.04 o 4 -9 1 103.61 93.32 7.85 o -5 -8 1 789.30 830.09 35.43 o -4 -8 1 5.79 5.40 2.10 o -3 -8 1 1578.94 1590.14 54.43 o -2 -8 1 62.43 55.89 4.34 o -1 -8 1 62.01 75.59 4.47 o 0 -8 1 955.97 1010.38 20.86 o 1 -8 1 1874.47 2016.38 39.61 o 2 -8 1 130.84 146.24 10.35 o 3 -8 1 27.05 28.93 5.44 o 4 -8 1 690.32 741.45 29.02 o -6 -7 1 4.36 3.44 1.75 o -5 -7 1 13.21 12.32 4.56 o -4 -7 1 1195.71 1183.77 33.89 o -3 -7 1 109.05 111.28 6.39 o -2 -7 1 1263.59 1324.64 25.46 o -1 -7 1 513.74 577.36 20.22 o 0 -7 1 1311.86 1459.69 83.36 o 1 -7 1 325.84 360.74 13.96 o 2 -7 1 1527.53 1513.88 30.41 o 3 -7 1 147.17 162.29 13.30 o 4 -7 1 118.48 135.05 11.79 o 5 -7 1 229.79 273.74 14.47 o -6 -6 1 343.63 355.91 12.29 o -5 -6 1 119.78 132.53 8.08 o -4 -6 1 131.61 133.50 12.79 o -3 -6 1 318.75 343.42 12.37 o -2 -6 1 4170.74 4597.34 76.69 o -1 -6 1 306.91 380.60 14.65 o 0 -6 1 188.44 194.45 19.65 o 1 -6 1 639.24 665.70 55.14 o 2 -6 1 96.72 105.47 6.19 o 3 -6 1 1929.46 1937.96 58.35 o 4 -6 1 168.88 160.39 13.31 o 5 -6 1 193.70 214.44 13.82 o -6 -5 1 149.36 161.91 11.46 o -5 -5 1 315.36 303.80 59.74 o -4 -5 1 49.59 60.51 6.33 o -3 -5 1 2637.79 2622.45 79.82 o -2 -5 1 160.82 154.18 5.94 o -1 -5 1 7615.61 7745.02 120.72 o 0 -5 1 102.93 127.92 11.92 o 1 -5 1 801.21 983.44 41.23 o 2 -5 1 1080.69 1010.36 35.46 o 3 -5 1 1576.77 1485.93 46.98 o 4 -5 1 28.05 38.04 6.30 o 5 -5 1 0.65 2.96 1.90 o 6 -5 1 53.02 63.57 5.58 o -6 -4 1 76.62 78.58 8.36 o -5 -4 1 252.05 225.95 43.99 o -4 -4 1 27.17 27.10 2.93 o -3 -4 1 349.91 356.16 15.99 o -2 -4 1 2165.35 2153.52 31.54 o -1 -4 1 11.63 26.05 4.26 o 0 -4 1 3524.39 3591.36 149.86 o 1 -4 1 662.22 739.24 24.21 o 2 -4 1 1445.32 1552.71 43.29 o 3 -4 1 410.30 411.46 19.60 o 4 -4 1 1419.95 1372.44 32.24 o 5 -4 1 1.60 3.16 2.10 o 6 -4 1 47.60 46.47 5.26 o -6 -3 1 165.70 154.50 14.27 o -5 -3 1 734.08 583.41 32.35 o -4 -3 1 1251.58 1151.24 94.20 o -3 -3 1 8.59 24.71 3.93 o -2 -3 1 399.13 410.31 10.24 o -1 -3 1 1624.91 1567.95 47.55 o 0 -3 1 2484.23 2369.42 40.48 o 1 -3 1 1948.55 2080.95 52.83 o 2 -3 1 2422.10 2634.88 65.07 o 3 -3 1 164.14 115.37 9.56 o 4 -3 1 207.88 182.76 7.55 o 5 -3 1 684.32 636.26 27.88 o 6 -3 1 142.12 143.72 9.94 o -7 -2 1 1.10 2.08 1.22 o -6 -2 1 20.93 21.82 5.30 o -5 -2 1 2013.55 1708.27 62.13 o -4 -2 1 1814.53 1719.48 65.87 o -3 -2 1 103.67 99.38 7.97 o -2 -2 1 196.25 198.59 9.39 o -1 -2 1 290.95 282.38 9.11 o 0 -2 1 132.38 132.36 6.89 o 1 -2 1 3211.48 2953.95 49.18 o 2 -2 1 61.99 66.92 5.83 o 3 -2 1 986.13 879.30 30.47 o 4 -2 1 796.83 729.22 20.04 o 5 -2 1 610.48 522.70 22.78 o 6 -2 1 153.58 149.66 10.37 o -6 -1 1 4.01 5.99 2.83 o -5 -1 1 334.13 307.17 22.44 o -4 -1 1 800.38 799.68 18.73 o -3 -1 1 1841.04 1765.48 48.67 o -2 -1 1 205.25 202.38 9.63 o -1 -1 1 380.61 353.46 10.70 o 0 -1 1 1368.73 1356.86 17.53 o 1 -1 1 3860.33 3646.65 78.77 o 2 -1 1 1675.63 1695.55 43.75 o 3 -1 1 674.68 662.88 24.73 o 4 -1 1 322.37 275.01 11.83 o 5 -1 1 15.91 15.32 2.80 o 6 -1 1 924.31 942.73 30.20 o -6 0 1 134.05 116.63 14.19 o -5 0 1 0.25 0.52 1.63 o -4 0 1 2309.84 2237.34 46.31 o -3 0 1 132.37 140.58 10.05 o -2 0 1 2043.19 1947.25 48.11 o -1 0 1 465.84 505.04 14.00 o 0 0 1 345.48 331.45 9.29 o 1 0 1 10735.74 9972.64 206.28 o 2 0 1 1896.83 1712.73 43.44 o 3 0 1 2270.28 2259.43 58.69 o 4 0 1 118.10 123.98 12.53 o 5 0 1 452.35 386.73 22.79 o 6 0 1 0.16 -1.22 1.22 o -6 1 1 735.91 734.95 46.55 o -5 1 1 14.98 10.63 3.66 o -4 1 1 16.75 12.56 1.77 o -3 1 1 2738.87 2779.34 70.66 o -2 1 1 4720.29 4713.63 104.82 o -1 1 1 93.93 96.45 3.10 o 0 1 1 1.48 3.62 0.66 o 1 1 1 2231.89 2207.72 86.20 o 2 1 1 477.88 456.54 16.02 o 3 1 1 1134.58 925.96 29.85 o 4 1 1 141.27 117.61 10.24 o 5 1 1 48.48 45.03 7.57 o 6 1 1 699.85 659.70 26.33 o 7 1 1 107.05 112.28 7.43 o -6 2 1 76.97 80.70 8.06 o -5 2 1 1133.55 1043.98 50.45 o -4 2 1 152.47 135.31 7.03 o -3 2 1 2858.20 3050.47 76.67 o -2 2 1 91.48 69.38 4.73 o -1 2 1 27833.80 22848.42 2524.51 o 0 2 1 323.11 365.99 21.17 o 1 2 1 502.78 444.61 8.90 o 2 2 1 3156.59 2840.36 65.24 o 3 2 1 995.07 911.29 29.03 o 4 2 1 1087.91 1006.42 27.29 o 5 2 1 2.89 3.09 2.58 o 6 2 1 398.42 397.11 19.91 o 7 2 1 10.31 12.76 1.72 o -6 3 1 230.02 247.66 14.35 o -5 3 1 119.20 129.28 8.10 o -4 3 1 299.34 267.97 10.08 o -3 3 1 59.27 53.03 6.21 o -2 3 1 3892.01 4006.46 64.04 o -1 3 1 1412.14 1601.61 40.65 o 0 3 1 7080.32 5667.22 87.98 o 1 3 1 1100.87 1009.86 20.44 o 2 3 1 926.06 859.52 23.92 o 3 3 1 339.53 295.04 13.97 o 4 3 1 1998.42 1875.74 39.67 o 5 3 1 19.07 21.29 5.52 o 6 3 1 109.40 109.17 9.98 o -6 4 1 142.35 168.47 10.91 o -5 4 1 16.83 8.82 3.13 o -4 4 1 2366.44 2148.69 46.91 o -3 4 1 70.37 73.30 7.30 o -2 4 1 441.92 459.89 12.49 o -1 4 1 1135.76 1048.93 22.55 o 0 4 1 206.95 165.40 5.55 o 1 4 1 2688.10 2467.24 34.26 o 2 4 1 977.87 946.68 20.62 o 3 4 1 628.04 650.92 22.44 o 4 4 1 0.38 -0.21 0.86 o 5 4 1 1919.31 1600.26 56.83 o 6 4 1 81.78 80.37 8.49 o -6 5 1 18.40 24.77 3.58 o -5 5 1 735.97 776.58 31.51 o -4 5 1 116.16 120.95 11.64 o -3 5 1 1044.46 974.13 25.74 o -2 5 1 0.54 1.60 1.00 o -1 5 1 657.75 585.84 18.38 o 0 5 1 1660.23 1630.79 34.21 o 1 5 1 6874.58 6497.61 143.20 o 2 5 1 84.47 88.50 10.40 o 3 5 1 1044.92 1000.90 43.26 o 4 5 1 424.73 388.75 17.34 o 5 5 1 1.06 3.35 2.41 o 6 5 1 706.07 813.26 30.20 o -5 6 1 371.48 383.17 19.45 o -4 6 1 191.89 207.18 15.28 o -3 6 1 1213.11 1189.57 41.24 o -2 6 1 295.24 283.47 13.06 o -1 6 1 637.27 620.73 20.09 o 0 6 1 894.12 850.11 35.29 o 1 6 1 132.07 139.58 13.78 o 2 6 1 3503.15 3115.57 92.19 o 3 6 1 432.68 396.70 16.20 o 4 6 1 313.50 313.26 18.32 o 5 6 1 170.93 189.95 13.69 o 6 6 1 598.97 668.88 46.38 o -5 7 1 7.95 4.91 1.93 o -4 7 1 252.02 280.11 17.36 o -3 7 1 20.09 18.81 4.44 o -2 7 1 2392.20 2287.42 129.32 o -1 7 1 151.92 135.91 7.91 o 0 7 1 1071.31 1048.17 29.09 o 1 7 1 1277.68 1172.19 48.25 o 2 7 1 1551.56 1350.90 28.45 o 3 7 1 3469.49 3161.95 57.25 o 4 7 1 755.07 701.89 40.23 o 5 7 1 130.55 155.18 22.29 o 6 7 1 0.93 0.51 1.71 o -4 8 1 193.70 199.26 9.53 o -3 8 1 865.51 918.94 34.73 o -2 8 1 1303.48 1325.42 168.57 o -1 8 1 9.58 13.48 2.97 o 0 8 1 68.36 77.47 6.44 o 1 8 1 146.65 142.08 8.81 o 2 8 1 1015.54 873.00 26.45 o 3 8 1 831.17 763.46 25.52 o 4 8 1 81.76 82.53 12.70 o 5 8 1 261.69 256.48 19.83 o -4 9 1 6.43 11.49 2.70 o -3 9 1 33.13 30.55 3.78 o -2 9 1 91.96 87.98 12.85 o -1 9 1 1633.90 1481.69 42.13 o 0 9 1 144.39 154.80 16.25 o 1 9 1 459.56 473.39 21.15 o 2 9 1 217.66 195.02 20.12 o 3 9 1 467.65 437.35 30.22 o 4 9 1 142.23 144.15 15.67 o 5 9 1 50.61 42.74 6.74 o -3 10 1 72.97 62.66 6.93 o -2 10 1 195.50 188.77 14.81 o -1 10 1 253.27 267.63 27.78 o 0 10 1 1063.84 1024.82 96.32 o 1 10 1 63.89 60.06 11.30 o 2 10 1 10.76 10.27 4.54 o 3 10 1 72.14 78.71 17.60 o 4 10 1 222.24 245.56 16.39 o 5 10 1 209.02 189.88 11.38 o -3 11 1 54.25 47.92 4.54 o -2 11 1 115.75 114.67 9.83 o -1 11 1 593.85 581.09 57.73 o 0 11 1 275.73 238.10 12.60 o 1 11 1 369.00 336.26 24.61 o 2 11 1 247.84 226.63 19.26 o 3 11 1 146.58 140.70 13.58 o 4 11 1 115.73 102.27 9.18 o 0 12 1 207.99 172.45 14.31 o 1 12 1 455.99 410.07 23.08 o 2 12 1 123.00 102.59 10.46 o 3 12 1 157.12 145.58 10.57 o -2 -12 2 0.61 -1.17 1.28 o -1 -12 2 160.77 163.66 11.17 o 0 -12 2 17.86 18.00 3.61 o -3 -11 2 729.87 722.87 28.04 o -2 -11 2 103.69 101.13 10.60 o -1 -11 2 102.94 95.67 7.94 o 0 -11 2 493.72 485.84 25.81 o 1 -11 2 319.36 330.36 13.09 o 2 -11 2 723.69 691.21 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