#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213066.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_2213066_Fobs loop_ _publ_author_name 'Gu, Xiao-Dan' 'Deng, Jian-Cheng' 'Yao, Zheng' _publ_section_title ; Bis(4-bromophenyl) sulfone ; _journal_coeditor_code XU2218 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1904 _journal_page_last o1905 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.873 _cell_angle_gamma 90.000 _cell_length_a 23.7665 _cell_length_b 5.0587 _cell_length_c 12.4231 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8096 _[local]_cod_data_source_file xu2218Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' r040 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.44 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 2 0 0 2400.60 2548.59 312.12 o 4 0 0 11051.72 10551.91 674.20 o 6 0 0 418.89 244.09 21.79 o 8 0 0 499.36 414.23 27.35 o 10 0 0 9739.80 8264.49 239.83 o 12 0 0 8786.34 8066.02 234.73 o 14 0 0 9605.25 9298.99 270.89 o 16 0 0 3005.96 3066.47 93.92 o 18 0 0 2535.36 2789.43 87.05 o 20 0 0 504.57 570.01 29.54 o 22 0 0 270.16 372.01 25.26 o 24 0 0 129.27 203.61 21.99 o 1 1 0 320.35 406.00 40.85 o 3 1 0 20172.73 21710.18 3001.66 o 5 1 0 76.14 128.10 9.63 o 7 1 0 1660.05 1517.35 142.31 o 9 1 0 152.23 198.38 17.89 o 11 1 0 1370.49 1287.78 51.08 o 13 1 0 267.48 295.05 11.09 o 15 1 0 975.55 965.99 30.86 o 17 1 0 1269.68 1135.02 29.48 o 19 1 0 40.38 40.37 9.86 o 21 1 0 126.48 122.06 17.31 o 23 1 0 0.92 -4.72 15.28 o 25 1 0 31.01 43.64 18.69 o 0 2 0 31740.30 31296.27 1496.88 o 2 2 0 6892.32 7385.77 562.32 o 4 2 0 9478.29 10004.65 1148.99 o 6 2 0 572.38 564.09 54.82 o 8 2 0 3211.28 3171.19 323.15 o 10 2 0 3728.10 3776.38 391.88 o 12 2 0 10597.49 9257.05 829.49 o 14 2 0 1177.32 1258.18 63.83 o 16 2 0 1148.17 1161.40 54.97 o 18 2 0 82.76 91.29 16.12 o 20 2 0 10.56 -8.77 16.05 o 22 2 0 324.13 402.39 28.47 o 24 2 0 130.13 167.33 22.13 o 1 3 0 363.37 435.72 18.98 o 3 3 0 3626.38 4014.22 197.18 o 5 3 0 5028.58 5284.93 800.07 o 7 3 0 4684.83 4350.65 789.54 o 9 3 0 3485.25 3086.65 422.83 o 11 3 0 847.63 748.25 120.54 o 13 3 0 422.62 359.11 58.22 o 15 3 0 38.37 26.58 17.84 o 17 3 0 340.87 332.03 53.94 o 19 3 0 201.95 166.52 36.75 o 21 3 0 307.59 374.76 75.78 o 0 4 0 364.76 406.53 42.57 o 2 4 0 864.55 946.43 30.88 o 4 4 0 145.51 138.79 11.84 o 6 4 0 63.45 51.40 18.64 o 8 4 0 757.83 753.76 72.24 o 10 4 0 128.28 164.85 27.20 o 12 4 0 1438.03 1461.72 141.04 o 14 4 0 18.02 8.93 19.09 o 16 4 0 127.78 178.37 40.71 o 18 4 0 301.50 336.67 105.31 o 1 5 0 193.09 261.07 28.06 o 3 5 0 65.91 72.09 26.46 o 5 5 0 2196.64 2243.10 116.54 o 7 5 0 332.98 346.35 42.94 o 9 5 0 839.23 769.89 36.04 o 11 5 0 57.73 14.90 14.17 o 13 5 0 348.36 277.14 50.02 o 15 5 0 325.25 305.82 32.43 o 0 6 0 191.50 256.55 46.76 o 2 6 0 329.68 333.92 35.57 o 4 6 0 103.74 122.34 40.94 o 6 6 0 153.45 159.13 68.98 o -25 1 1 242.02 257.61 21.85 o -23 1 1 279.77 329.66 22.18 o -21 1 1 439.27 540.22 29.71 o -19 1 1 1257.62 1426.58 64.42 o -17 1 1 134.27 132.71 10.75 o -15 1 1 748.52 783.49 20.32 o -13 1 1 3777.63 3668.93 101.18 o -11 1 1 18634.82 17393.61 728.02 o -9 1 1 17212.99 15000.63 898.46 o -7 1 1 20871.33 15613.67 675.43 o -5 1 1 1005.30 737.72 132.05 o -3 1 1 317.59 550.92 44.34 o -1 1 1 2124.02 2877.72 310.34 o 1 1 1 6864.54 7271.59 2067.69 o 3 1 1 116578.34 63991.18 18666.08 o 5 1 1 6974.58 6243.46 654.39 o 7 1 1 24642.21 22014.14 1531.84 o 9 1 1 33.63 30.73 4.28 o 11 1 1 161.85 133.96 10.93 o 13 1 1 4289.54 3805.27 80.69 o 15 1 1 4465.90 4151.75 88.27 o 17 1 1 1084.15 1066.16 28.37 o 19 1 1 1156.39 1193.93 36.02 o 21 1 1 651.31 667.16 29.28 o 23 1 1 28.93 57.37 18.16 o -24 2 1 4.00 -17.67 31.93 o -22 2 1 417.16 436.31 33.43 o -20 2 1 184.40 135.82 17.43 o -18 2 1 227.57 179.67 23.03 o -16 2 1 610.59 423.32 34.68 o -14 2 1 3844.73 3519.73 257.73 o -12 2 1 668.57 647.52 53.42 o -10 2 1 37.00 35.20 4.94 o -8 2 1 5746.13 5785.06 994.16 o -6 2 1 1447.38 1761.06 133.93 o -4 2 1 9623.22 11210.50 902.30 o -2 2 1 1641.91 2465.23 50.99 o 0 2 1 5105.40 6222.76 560.53 o 2 2 1 1635.14 2055.61 252.78 o 4 2 1 5792.17 6483.13 819.14 o 6 2 1 11947.10 12221.54 1743.97 o 8 2 1 595.77 564.87 83.20 o 10 2 1 5484.30 4965.13 485.37 o 12 2 1 762.53 676.26 63.88 o 14 2 1 781.98 689.76 26.97 o 16 2 1 281.56 247.82 17.68 o 18 2 1 302.99 332.81 45.20 o 20 2 1 99.47 92.44 17.41 o 22 2 1 5.42 1.71 25.00 o -23 3 1 308.45 433.20 86.68 o -21 3 1 142.50 190.93 45.32 o -19 3 1 1219.67 1266.58 173.74 o -17 3 1 12.93 4.51 33.07 o -15 3 1 78.58 76.02 43.32 o -13 3 1 926.38 828.92 121.24 o -11 3 1 70.18 85.78 17.47 o -9 3 1 9489.52 8702.28 1607.22 o -7 3 1 659.09 614.41 99.35 o -5 3 1 5284.75 5372.57 642.31 o -3 3 1 0.60 3.16 8.63 o -1 3 1 1991.07 2343.54 121.87 o 1 3 1 7395.46 7782.38 489.65 o 3 3 1 3624.65 3138.21 258.93 o 5 3 1 2346.06 2036.15 157.84 o 7 3 1 502.71 444.66 51.65 o 9 3 1 361.30 338.28 70.61 o 11 3 1 1228.05 1167.54 118.12 o 13 3 1 264.74 307.68 95.53 o 15 3 1 2555.18 2756.94 173.88 o 17 3 1 229.71 257.40 65.63 o 19 3 1 279.15 343.07 90.92 o 21 3 1 110.69 138.45 35.45 o -20 4 1 400.28 346.84 127.20 o -18 4 1 262.84 246.92 103.92 o -16 4 1 1148.97 990.57 87.19 o -14 4 1 161.61 158.22 39.68 o -12 4 1 349.24 306.16 72.06 o -10 4 1 685.94 496.37 82.21 o -8 4 1 76.89 70.71 20.73 o -6 4 1 2874.62 2420.87 74.51 o -4 4 1 1759.88 1801.17 49.02 o -2 4 1 7242.52 8823.28 232.10 o 0 4 1 811.20 870.43 40.76 o 2 4 1 297.40 288.69 23.17 o 4 4 1 24.00 15.81 13.32 o 6 4 1 168.20 185.49 16.80 o 8 4 1 2538.75 2513.47 203.36 o 10 4 1 708.42 707.51 46.11 o 12 4 1 1704.83 1622.36 59.36 o 14 4 1 298.82 219.10 28.88 o 16 4 1 416.65 362.99 61.90 o 18 4 1 101.24 107.24 27.42 o -15 5 1 137.27 122.46 30.37 o -13 5 1 66.45 27.38 19.75 o -11 5 1 14.36 20.93 17.00 o -9 5 1 122.00 136.23 25.06 o -7 5 1 140.35 153.35 58.78 o -5 5 1 40.19 50.29 23.89 o -3 5 1 102.03 115.30 25.07 o -1 5 1 174.19 272.63 51.52 o 1 5 1 83.22 83.60 24.38 o 3 5 1 253.78 282.17 38.75 o 5 5 1 11.21 9.18 26.37 o 7 5 1 49.05 21.51 27.40 o 9 5 1 220.05 99.28 102.19 o 11 5 1 121.06 113.24 25.36 o 13 5 1 140.78 188.05 30.51 o -6 6 1 297.53 341.70 53.66 o -4 6 1 160.42 201.15 43.97 o -2 6 1 246.91 315.71 33.95 o 0 6 1 143.07 167.05 31.87 o 2 6 1 12.97 23.75 41.08 o 4 6 1 0.55 36.51 32.64 o 6 6 1 22.62 -4.94 51.89 o -26 0 2 62.12 69.96 39.22 o -24 0 2 12.20 -8.46 16.31 o -22 0 2 1428.37 1551.69 55.25 o -20 0 2 893.74 1001.59 39.54 o -18 0 2 3729.24 3925.23 141.64 o -16 0 2 1217.75 1227.59 53.94 o -14 0 2 6.97 10.35 7.94 o -12 0 2 38.88 40.16 8.37 o -10 0 2 4562.09 5032.37 122.97 o -8 0 2 47996.23 36330.66 1038.53 o -6 0 2 25315.48 22094.76 635.02 o -4 0 2 84496.96 46512.75 2089.67 o -2 0 2 808.37 1504.28 44.00 o 0 0 2 3.34 -6.13 6.47 o 2 0 2 9063.43 9739.07 573.42 o 4 0 2 4238.69 3965.95 134.14 o 6 0 2 41843.85 32374.63 1100.31 o 8 0 2 10448.68 9424.31 273.18 o 10 0 2 23451.21 21172.78 967.89 o 12 0 2 98.55 190.71 43.27 o 14 0 2 253.04 285.38 41.78 o 16 0 2 4135.19 4105.36 141.46 o 18 0 2 1210.05 1232.93 46.20 o 20 0 2 232.81 269.34 26.27 o 22 0 2 364.30 409.28 54.12 o -27 1 2 0.42 -25.43 25.43 o -25 1 2 49.64 57.17 18.92 o -23 1 2 18.65 23.46 16.81 o -21 1 2 170.51 178.28 17.98 o -19 1 2 1266.14 1198.26 38.78 o -17 1 2 173.18 151.67 11.63 o -15 1 2 411.97 331.74 12.67 o -13 1 2 22.82 12.52 5.32 o -11 1 2 2593.04 2471.34 94.78 o -9 1 2 4.32 8.23 2.92 o -7 1 2 758.39 761.77 53.75 o -5 1 2 3822.27 4406.00 164.79 o -3 1 2 131.82 255.02 28.16 o -1 1 2 24962.85 24749.11 3983.77 o 1 1 2 504.51 479.26 22.54 o 3 1 2 45.66 58.00 5.82 o 5 1 2 1201.37 1461.40 96.99 o 7 1 2 4033.20 4272.83 144.93 o 9 1 2 1000.70 917.03 26.54 o 11 1 2 3.68 -0.18 6.79 o 13 1 2 2309.48 2015.34 55.29 o 15 1 2 78.22 62.37 9.10 o 17 1 2 276.48 256.56 21.90 o 19 1 2 8.31 17.49 10.68 o 21 1 2 50.35 48.30 16.28 o 23 1 2 11.57 -4.96 16.75 o -24 2 2 89.09 88.06 38.94 o -22 2 2 113.11 121.24 26.51 o -20 2 2 770.85 811.42 32.39 o -18 2 2 416.43 436.14 26.34 o -16 2 2 5256.42 5184.01 382.40 o -14 2 2 21.14 18.09 7.22 o -12 2 2 86.21 82.10 11.14 o -10 2 2 5087.14 4859.17 697.78 o -8 2 2 8302.95 8160.85 1123.37 o -6 2 2 19206.17 18384.74 3077.03 o -4 2 2 7529.56 8289.59 319.72 o -2 2 2 3784.04 3671.04 337.81 o 0 2 2 824.12 861.74 101.56 o 2 2 2 511.75 508.59 57.93 o 4 2 2 13628.08 13209.21 1818.47 o 6 2 2 17848.04 16348.32 2398.72 o 8 2 2 4941.76 4579.45 416.92 o 10 2 2 2957.50 3109.99 196.36 o 12 2 2 152.50 133.20 15.03 o 14 2 2 190.87 195.15 16.01 o 16 2 2 348.31 408.61 22.57 o 18 2 2 1233.51 1226.83 41.24 o 20 2 2 273.45 329.86 22.98 o 22 2 2 355.76 454.87 42.57 o -23 3 2 0.51 16.18 31.72 o -21 3 2 2.83 -19.54 19.54 o -19 3 2 522.89 417.00 113.88 o -17 3 2 400.36 276.10 84.96 o -15 3 2 456.29 356.31 47.04 o -13 3 2 3306.22 2702.81 392.70 o -11 3 2 2907.55 2640.38 411.75 o -9 3 2 344.80 316.55 38.10 o -7 3 2 332.85 293.63 19.19 o -5 3 2 2112.19 2392.58 61.28 o -3 3 2 1596.75 1930.71 54.36 o -1 3 2 7591.48 8746.67 695.34 o 1 3 2 4866.58 5140.73 388.64 o 3 3 2 2675.70 2618.62 160.35 o 5 3 2 2438.07 2457.57 126.25 o 7 3 2 426.78 434.17 33.40 o 9 3 2 979.31 962.06 100.56 o 11 3 2 731.20 662.36 57.10 o 13 3 2 1205.74 1284.45 110.95 o 15 3 2 587.53 514.33 33.14 o 17 3 2 599.90 579.26 35.76 o 19 3 2 235.47 236.30 39.36 o -20 4 2 377.30 496.16 179.88 o -18 4 2 22.52 30.60 27.71 o -16 4 2 1404.19 1397.86 191.16 o -14 4 2 6.32 5.59 15.90 o -12 4 2 209.32 187.19 22.54 o -10 4 2 0.78 1.44 12.56 o -8 4 2 3.98 4.12 8.40 o -6 4 2 2203.11 2318.52 61.27 o -4 4 2 217.47 270.44 21.41 o -2 4 2 1660.44 1977.28 91.22 o 0 4 2 43.76 15.78 18.11 o 2 4 2 173.66 85.08 16.84 o 4 4 2 918.66 1029.56 71.08 o 6 4 2 601.03 585.68 29.61 o 8 4 2 134.92 191.73 34.19 o 10 4 2 36.16 15.65 19.29 o 12 4 2 6.16 -13.03 20.97 o 14 4 2 523.95 559.59 106.01 o 16 4 2 61.26 56.02 42.20 o -15 5 2 93.65 51.38 21.33 o -13 5 2 975.46 797.97 46.11 o -11 5 2 97.24 77.43 16.61 o -9 5 2 552.54 542.85 29.60 o -7 5 2 77.23 91.76 34.19 o -5 5 2 31.10 63.85 23.50 o -3 5 2 1817.63 1903.24 143.18 o -1 5 2 235.21 287.96 37.17 o 1 5 2 2531.13 2301.23 117.56 o 3 5 2 201.49 171.47 39.78 o 5 5 2 226.20 192.82 30.66 o 7 5 2 0.05 3.43 36.52 o 9 5 2 1.58 15.93 49.19 o 11 5 2 763.34 945.77 122.08 o 13 5 2 101.71 110.31 37.31 o -8 6 2 34.62 46.47 43.74 o -6 6 2 230.03 122.26 71.50 o -4 6 2 176.22 242.26 51.10 o -2 6 2 36.09 29.74 27.59 o 0 6 2 84.24 76.95 39.31 o 2 6 2 123.06 146.46 45.37 o 4 6 2 94.03 102.83 36.61 o -27 1 3 39.67 56.64 19.87 o -25 1 3 332.76 488.93 28.29 o -23 1 3 30.39 10.59 23.18 o -21 1 3 82.51 42.17 23.44 o -19 1 3 1434.91 1431.69 43.75 o -17 1 3 2548.29 2530.01 52.93 o -15 1 3 7523.58 7817.48 219.40 o -13 1 3 4180.83 4041.74 147.15 o -11 1 3 24.87 24.13 3.80 o -9 1 3 1200.91 1226.10 43.92 o -7 1 3 5853.98 7577.93 785.40 o -5 1 3 29813.88 28382.95 746.55 o -3 1 3 29514.84 27531.79 1234.87 o -1 1 3 49541.55 44274.82 4960.46 o 1 1 3 983.26 857.48 93.24 o 3 1 3 6246.13 6395.36 579.67 o 5 1 3 9119.25 9305.25 598.26 o 7 1 3 4624.44 4343.34 133.81 o 9 1 3 11651.25 10317.19 225.39 o 11 1 3 5103.00 4771.97 100.03 o 13 1 3 4677.94 4694.65 149.75 o 15 1 3 385.77 382.28 17.03 o 17 1 3 82.66 91.27 12.01 o 19 1 3 695.25 789.57 40.62 o 21 1 3 237.58 280.81 21.44 o -26 2 3 132.89 131.96 49.09 o -24 2 3 33.95 -1.55 36.26 o -22 2 3 239.49 190.90 24.84 o -20 2 3 7.45 -9.62 14.39 o -18 2 3 235.22 196.69 17.16 o -16 2 3 2456.44 2352.94 148.11 o -14 2 3 343.42 314.05 17.09 o -12 2 3 3714.49 3603.24 355.16 o -10 2 3 627.66 556.61 50.63 o -8 2 3 6558.64 6126.96 229.44 o -6 2 3 644.35 818.45 27.57 o -4 2 3 289.14 235.39 19.41 o -2 2 3 875.76 877.55 86.41 o 0 2 3 157.83 201.03 10.10 o 2 2 3 25584.04 26482.61 1910.69 o 4 2 3 391.04 489.79 47.54 o 6 2 3 2690.37 2867.55 145.81 o 8 2 3 538.07 530.86 30.84 o 10 2 3 1390.78 1416.69 62.83 o 12 2 3 105.47 102.78 10.39 o 14 2 3 30.45 21.42 10.95 o 16 2 3 650.47 609.53 42.09 o 18 2 3 154.13 120.56 23.38 o 20 2 3 527.71 544.83 53.54 o -23 3 3 80.05 100.36 70.61 o -21 3 3 5.83 -12.26 25.38 o -19 3 3 29.31 32.83 16.61 o -17 3 3 1089.70 1228.18 127.83 o -15 3 3 18.28 28.11 12.30 o -13 3 3 8203.10 7700.74 1345.03 o -11 3 3 136.05 105.70 24.17 o -9 3 3 1925.15 1857.38 161.95 o -7 3 3 2309.22 2254.36 57.91 o -5 3 3 1106.86 1249.52 65.23 o -3 3 3 8208.74 8878.75 621.12 o -1 3 3 1847.71 1673.83 122.28 o 1 3 3 1380.22 1175.01 30.36 o 3 3 3 0.69 6.28 9.24 o 5 3 3 164.52 141.70 12.28 o 7 3 3 4087.30 4243.76 213.96 o 9 3 3 1787.72 1819.05 62.64 o 11 3 3 1359.65 1436.74 53.75 o 13 3 3 264.15 254.44 23.27 o 15 3 3 27.52 27.34 19.40 o 17 3 3 312.03 361.82 61.16 o 19 3 3 23.94 52.13 24.73 o -20 4 3 219.05 185.22 100.14 o -18 4 3 58.52 51.64 41.36 o -16 4 3 83.99 54.76 31.39 o -14 4 3 858.29 609.42 89.71 o -12 4 3 82.19 36.98 13.32 o -10 4 3 4336.17 3637.14 109.05 o -8 4 3 815.73 787.50 27.20 o -6 4 3 1927.47 2141.20 97.95 o -4 4 3 25.92 14.52 12.08 o -2 4 3 73.62 94.75 11.77 o 0 4 3 2341.59 2501.86 252.69 o 2 4 3 1137.60 1196.40 52.48 o 4 4 3 2785.17 2856.85 89.49 o 6 4 3 649.88 692.37 33.62 o 8 4 3 1547.06 1514.76 56.58 o 10 4 3 39.12 -4.26 23.29 o 12 4 3 3.82 -4.67 23.11 o 14 4 3 489.54 595.69 38.69 o 16 4 3 152.33 163.75 28.27 o -17 5 3 2.86 -0.66 21.11 o -15 5 3 43.55 33.21 23.37 o -13 5 3 532.65 501.84 29.86 o -11 5 3 28.46 37.85 23.72 o -9 5 3 77.13 58.65 20.63 o -7 5 3 23.81 20.71 14.49 o -5 5 3 2.74 56.16 22.48 o -3 5 3 79.87 78.29 23.61 o -1 5 3 322.22 406.16 52.31 o 1 5 3 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