#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102887.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_2102887_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Hursthouse, Michael B.' 'Threlfall, Terence L.' _publ_section_title ; Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures ; _journal_coeditor_code BM5045 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 621 _journal_page_last 632 _journal_volume 63 _journal_year 2007 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 27.3848 _cell_length_b 27.3848 _cell_length_c 9.2241 _exptl_crystal_F_000 2700.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bm5045Cl~CCHsup3.hkl _[local]_cod_data_source_block Cl~CCH #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 -4 5 0 2584.95 3630.43 191.08 o -3 6 0 10249.77 8671.41 256.41 o -5 7 0 25436.24 29043.37 1661.20 o -2 7 0 476.71 1030.53 92.93 o -7 8 0 972.03 1457.21 87.96 o -4 8 0 68732.39 60893.02 2578.99 o -1 8 0 3815.59 3314.27 196.03 o -6 9 0 14064.52 11835.70 517.79 o -3 9 0 115.31 162.60 44.80 o -8 10 0 12666.71 14665.42 909.10 o -2 10 0 23132.83 23176.06 1078.96 o -10 11 0 1033.14 567.57 48.13 o -7 11 0 2682.74 1959.27 98.90 o -4 11 0 10478.17 11817.71 632.23 o -1 11 0 1.27 0.00 19.91 o -9 12 0 21632.71 22796.56 1031.32 o -3 12 0 596.90 650.48 63.06 o -11 13 0 1300.05 1254.66 84.64 o -8 13 0 7.42 26.55 48.12 o -2 13 0 3962.22 4548.15 308.86 o -13 14 0 24008.32 22002.65 1204.24 o -10 14 0 30.35 27.00 29.90 o -4 14 0 882.75 1120.13 91.27 o -12 15 0 4344.97 5049.59 285.61 o -9 15 0 592.74 211.96 191.65 o -3 15 0 18.34 16.59 36.50 o 0 15 0 3618.78 1982.01 954.61 o -14 16 0 9297.12 10838.47 494.56 o -5 16 0 755.37 909.34 89.61 o -16 17 0 33146.30 29238.85 4980.18 o -13 17 0 33935.86 40958.27 1784.82 o -10 17 0 576.23 725.12 124.45 o -4 17 0 4425.64 4810.15 262.34 o -1 17 0 9327.80 10044.96 535.24 o -15 18 0 224.70 331.84 126.10 o -12 18 0 7450.17 7585.63 309.97 o -6 18 0 524.26 522.68 66.37 o -3 18 0 1229.27 48.12 68.04 o 0 18 0 6837.10 7257.72 576.30 o -17 19 0 4408.12 4821.25 340.34 o -14 19 0 4069.75 3321.98 132.56 o -11 19 0 9919.09 9902.55 490.45 o -5 19 0 7708.38 8494.93 490.03 o -2 19 0 109.68 112.82 73.00 o -19 20 0 505.84 608.95 104.53 o -16 20 0 952.63 855.76 91.27 o -13 20 0 810.92 594.83 56.14 o -10 20 0 19.86 144.35 76.32 o -7 20 0 33627.37 20728.59 9049.50 o -4 20 0 2725.61 3083.37 126.28 o -1 20 0 169.90 0.00 73.00 o -18 21 0 1368.42 1480.23 169.26 o -15 21 0 7302.66 9209.72 418.61 o -12 21 0 1292.81 1643.48 195.82 o -9 21 0 23587.33 23951.41 1308.53 o -6 21 0 304.52 347.52 54.78 o -3 21 0 3979.15 4677.58 403.39 o 0 21 0 31264.70 29864.13 3312.32 o -17 22 0 2252.43 2258.77 260.56 o -14 22 0 442.25 314.05 116.98 o -11 22 0 7743.71 9432.42 832.13 o -8 22 0 7348.03 8593.17 587.60 o -5 22 0 6420.59 6688.36 270.98 o -2 22 0 3921.04 4082.00 218.49 o -22 23 0 8304.91 10336.78 916.76 o -19 23 0 54.17 104.53 84.62 o -16 23 0 64.24 119.51 48.17 o -13 23 0 1421.69 1028.86 139.39 o -10 23 0 709.06 997.84 86.89 o -7 23 0 5515.69 3315.39 391.84 o -4 23 0 805.48 742.41 82.21 o -1 23 0 195.56 375.14 73.80 o -21 24 0 8664.57 9843.90 780.60 o -18 24 0 5.55 91.25 86.28 o -15 24 0 102.64 97.46 36.47 o -12 24 0 385.92 373.33 101.21 o -9 24 0 489.70 413.77 51.98 o -6 24 0 2984.25 2488.63 396.84 o -3 24 0 7938.42 7807.85 393.10 o 0 24 0 296.23 267.13 96.23 o -23 25 0 3068.64 2864.86 183.19 o -17 25 0 9334.14 9299.63 424.88 o -14 25 0 1903.68 2112.96 214.08 o -11 25 0 1546.92 1611.41 342.68 o -8 25 0 20.13 40.99 55.42 o -5 25 0 4.88 64.13 139.37 o -2 25 0 22.13 94.80 91.25 o -25 26 0 144.10 159.62 67.20 o -22 26 0 1825.12 2265.20 248.92 o -19 26 0 1265.15 1513.05 121.37 o -16 26 0 17908.62 15052.93 1307.58 o -13 26 0 0.96 326.85 117.80 o -10 26 0 1699.08 1615.86 114.83 o -7 26 0 17.26 64.00 36.58 o -4 26 0 7873.81 7300.15 378.02 o -24 27 0 1141.66 1048.88 218.67 o -21 27 0 3358.70 3535.30 421.58 o -18 27 0 4106.00 4742.73 236.15 o -15 27 0 289.32 276.42 57.09 o -12 27 0 202.44 164.80 60.87 o -9 27 0 1515.10 2042.99 143.13 o -6 27 0 63.36 0.00 56.41 o -3 27 0 547.83 516.53 74.26 o 0 27 0 1600.63 1590.26 187.22 o -26 28 0 29.46 19.79 72.09 o -23 28 0 2371.38 3005.47 366.76 o -20 28 0 1009.97 1008.49 123.05 o -17 28 0 706.74 754.16 96.80 o -14 28 0 1903.37 1764.05 170.93 o -11 28 0 7038.55 7324.88 395.93 o -8 28 0 3895.08 3925.49 537.54 o -5 28 0 42.59 132.73 92.91 o -2 28 0 22.79 24.52 46.64 o -25 29 0 60.43 51.77 54.34 o -22 29 0 147.91 125.04 81.87 o -19 29 0 817.79 571.91 60.65 o -16 29 0 1926.01 2373.07 237.31 o -13 29 0 2388.18 2253.10 153.49 o -10 29 0 54.15 66.68 40.13 o -7 29 0 187.32 233.22 50.23 o -4 29 0 494.39 144.35 87.94 o -24 30 0 126.77 142.69 160.94 o -18 30 0 74.81 54.75 48.12 o -15 30 0 1552.51 1952.84 143.96 o -12 30 0 2144.05 2997.09 273.82 o -6 30 0 408.80 238.93 97.89 o -23 31 0 2.17 0.00 209.05 o -14 31 0 5294.98 5371.92 627.50 o -16 32 0 1219.83 1116.74 155.98 o -3 2 1 14795.64 9985.48 730.73 o -2 3 1 21.28 101.21 24.89 o -4 4 1 14186.17 11062.73 378.45 o -1 4 1 4.99 50.44 19.33 o 2 4 1 15790.96 13205.00 490.78 o -9 5 1 92.21 59.73 41.48 o -6 5 1 18099.57 22311.86 767.18 o -3 5 1 68886.00 80121.33 3721.32 o 0 5 1 98887.23 91017.88 3733.90 o 3 5 1 67601.20 69565.05 3171.15 o -8 6 1 33862.35 38656.40 1421.20 o -5 6 1 23612.00 28447.39 1722.90 o -2 6 1 1052.47 441.57 54.78 o 1 6 1 11242.17 12908.08 534.13 o 4 6 1 13076.45 13530.16 852.61 o -10 7 1 144.75 428.68 49.23 o -7 7 1 17029.43 14899.01 951.21 o -4 7 1 4925.19 7708.65 621.70 o -1 7 1 1542.41 371.86 71.38 o 2 7 1 103766.10 101162.15 6979.18 o -12 8 1 8558.25 10154.53 709.89 o -9 8 1 21081.16 23743.45 928.87 o -6 8 1 64112.98 63384.80 3447.87 o -3 8 1 13612.88 15858.10 703.53 o 0 8 1 37002.70 32393.77 1885.78 o 3 8 1 56382.69 54463.68 3647.85 o -17 9 1 8747.38 9194.03 666.33 o -14 9 1 8528.82 9372.33 583.38 o -11 9 1 63.50 55.60 32.69 o -8 9 1 3537.91 2489.58 176.05 o -5 9 1 0.31 89.21 23.33 o -2 9 1 1.32 155.96 33.18 o 1 9 1 5755.50 5220.82 315.71 o -19 10 1 634.97 809.74 112.83 o -16 10 1 10026.83 10611.35 666.53 o -13 10 1 276.89 314.68 40.86 o -10 10 1 7793.43 9786.56 336.91 o -7 10 1 363.12 1223.94 67.42 o -4 10 1 17164.82 17223.00 960.28 o 2 10 1 520.27 693.60 101.22 o 8 10 1 14384.32 5741.53 6481.02 o -21 11 1 2773.67 2588.62 169.57 o -18 11 1 575.18 589.05 81.31 o -15 11 1 12618.66 14216.22 773.34 o -9 11 1 11042.79 13036.26 776.92 o -6 11 1 2090.48 1122.19 91.30 o 3 11 1 1038.55 843.72 74.68 o 6 11 1 15827.55 17804.52 755.61 o 9 11 1 60.66 0.00 40.26 o -23 12 1 1326.47 1645.14 105.14 o -20 12 1 6734.36 3733.51 293.96 o -17 12 1 136.27 99.55 66.37 o -14 12 1 35002.46 22710.31 1814.02 o -11 12 1 296.32 227.32 46.46 o -8 12 1 17031.29 19408.33 1051.12 o -5 12 1 26907.79 18995.12 4054.25 o 4 12 1 7235.92 5539.31 2548.40 o 7 12 1 15371.02 14924.11 648.19 o -25 13 1 25786.96 27322.89 1597.83 o -22 13 1 896.93 1039.25 72.86 o -19 13 1 4212.13 4612.10 273.94 o -16 13 1 4805.10 4624.58 332.11 o -10 13 1 72947.88 69037.88 4511.99 o -7 13 1 303.80 414.81 63.05 o -1 13 1 168.05 524.31 71.35 o 2 13 1 540.82 509.41 94.58 o 5 13 1 48.25 24.00 51.41 o 8 13 1 5.00 10.41 44.81 o 11 13 1 8.63 4.98 63.05 o -27 14 1 1910.61 2346.55 214.08 o -24 14 1 296.86 654.65 66.41 o -21 14 1 963.32 1186.81 89.34 o -18 14 1 260.84 148.45 33.28 o -15 14 1 4099.03 3106.50 300.52 o -12 14 1 103.21 187.49 46.46 o -9 14 1 21387.89 18689.62 750.18 o 0 14 1 1136.07 1151.69 132.76 o 3 14 1 3517.06 4367.73 333.68 o 6 14 1 73.83 95.69 36.11 o 9 14 1 66.34 86.35 53.81 o 12 14 1 2324.19 3154.91 336.90 o -29 15 1 1345.07 1282.71 175.89 o -26 15 1 1328.57 1468.51 131.97 o -23 15 1 5252.22 4749.06 236.60 o -20 15 1 403.88 263.82 92.92 o -17 15 1 62.07 96.23 44.80 o -11 15 1 171.06 126.10 41.48 o -8 15 1 6283.53 6378.94 403.67 o -2 15 1 29683.12 32967.32 2160.12 o 1 15 1 18.16 127.77 64.71 o 4 15 1 680.47 723.46 157.63 o 7 15 1 1259.01 1050.19 57.41 o 10 15 1 332.97 430.70 46.63 o 13 15 1 1169.64 1150.07 125.29 o -31 16 1 42.62 54.75 81.30 o -28 16 1 175.44 389.91 111.16 o -25 16 1 7203.67 6691.20 273.58 o -22 16 1 7070.16 6628.27 222.90 o -19 16 1 4821.13 4787.15 254.03 o -16 16 1 9635.73 10610.11 726.17 o -13 16 1 13681.46 15390.88 709.74 o -10 16 1 3026.16 3513.33 180.12 o -4 16 1 7.62 89.59 36.50 o -1 16 1 76.20 197.44 69.68 o 2 16 1 2807.63 2731.06 168.72 o 5 16 1 10828.10 11266.72 572.20 o 8 16 1 1690.21 1988.67 107.82 o 11 16 1 2794.26 2387.06 156.27 o 14 16 1 521.82 769.51 91.42 o -30 17 1 188.35 275.42 104.53 o -27 17 1 3659.59 3564.85 382.59 o -24 17 1 317.86 497.93 58.63 o -21 17 1 22066.70 21359.87 1370.56 o -18 17 1 22532.97 22025.72 2710.12 o -15 17 1 965.76 1332.50 94.59 o -12 17 1 24610.26 23351.66 1388.57 o -6 17 1 9434.76 2646.23 4479.48 o 0 17 1 120.31 290.36 114.48 o 3 17 1 2596.10 2554.35 227.39 o 9 17 1 380.51 612.45 48.25 o 12 17 1 5097.75 5436.65 334.57 o 15 17 1 879.50 474.56 134.40 o -29 18 1 37.95 62.34 40.54 o -26 18 1 1391.43 1370.83 87.69 o -23 18 1 2876.42 2812.01 136.13 o -20 18 1 5191.63 5312.18 591.53 o -17 18 1 0.61 21.57 61.39 o -14 18 1 5346.15 5532.84 207.40 o -11 18 1 207.18 29.78 96.23 o -5 18 1 435.69 371.39 136.95 o -2 18 1 294.46 252.20 68.03 o 7 18 1 127.57 29.87 111.16 o 10 18 1 84.52 48.12 94.57 o 13 18 1 3398.06 3244.76 277.17 o -31 19 1 254.60 393.23 92.91 o -28 19 1 4289.30 4029.88 273.06 o -25 19 1 4417.71 4453.29 284.97 o -22 19 1 211.81 138.76 78.89 o -19 19 1 29061.00 26106.01 3586.46 o -16 19 1 3540.37 3743.81 143.23 o -13 19 1 330.70 391.96 66.18 o -10 19 1 11558.49 12683.94 1002.28 o -7 19 1 1661.27 1485.32 182.55 o -4 19 1 10051.03 9874.17 427.35 o -1 19 1 1195.06 861.04 132.75 o 2 19 1 2357.93 1270.30 502.88 o 8 19 1 789.02 756.64 151.00 o 11 19 1 3160.49 2363.40 247.29 o -30 20 1 1179.10 1019.20 165.11 o -27 20 1 17.57 17.04 38.25 o -24 20 1 136.24 139.37 94.57 o -21 20 1 8034.51 7834.44 996.52 o -18 20 1 14260.93 15146.62 749.74 o -15 20 1 5705.14 6133.21 250.27 o -12 20 1 5699.39 5595.15 253.97 o -9 20 1 3107.08 3135.53 173.43 o -6 20 1 21.37 70.17 37.27 o -3 20 1 44.10 45.06 47.93 o 0 20 1 512.83 461.27 84.62 o 3 20 1 8238.38 7362.45 534.79 o 6 20 1 11.47 90.18 74.66 o 9 20 1 235.56 618.88 155.96 o -29 21 1 4874.81 5733.64 642.42 o -26 21 1 300.65 449.64 112.83 o -23 21 1 504.33 539.68 88.11 o -17 21 1 69.40 70.28 36.09 o -14 21 1 2032.11 1952.09 101.87 o -11 21 1 1029.71 942.53 146.03 o -8 21 1 131.72 214.56 58.15 o -5 21 1 0.34 30.90 38.41 o -2 21 1 3353.47 3042.55 217.44 o 1 21 1 3709.38 3804.51 262.27 o 4 21 1 2058.82 2371.48 265.53 o -31 22 1 842.59 987.27 159.29 o -28 22 1 435.46 125.18 43.86 o -25 22 1 3155.80 3306.02 164.39 o -22 22 1 105.29 139.37 89.59 o -19 22 1 1662.64 1792.26 215.73 o -16 22 1 72.75 69.99 38.05 o -13 22 1 28325.83 28878.82 1097.07 o -10 22 1 6128.07 6234.54 379.17 o -7 22 1 726.66 658.33 55.09 o -4 22 1 19632.04 17828.17 1295.78 o -1 22 1 1570.96 1212.33 248.92 o 2 22 1 339.52 214.04 101.21 o 5 22 1 654.48 499.44 117.81 o 8 22 1 6009.48 6670.56 574.42 o -30 23 1 65.06 0.00 61.39 o -27 23 1 1023.33 1011.28 111.68 o -24 23 1 8.34 58.07 87.93 o -21 23 1 424.08 537.59 121.12 o -18 23 1 327.56 447.99 76.32 o -15 23 1 16.47 91.85 55.39 o -12 23 1 4.09 155.96 77.98 o -9 23 1 2047.45 2147.38 154.61 o -6 23 1 11419.14 10836.92 565.77 o -3 23 1 190.30 276.07 65.67 o 0 23 1 293.89 263.94 62.21 o 3 23 1 8039.37 9549.96 376.96 o -26 24 1 7384.30 7105.18 611.06 o -23 24 1 5042.20 5123.84 287.37 o -20 24 1 2367.40 2617.22 250.60 o -17 24 1 469.34 362.37 54.81 o -14 24 1 23531.94 25836.49 967.72 o -11 24 1 1671.06 1840.12 327.75 o -8 24 1 22359.76 24406.70 1379.53 o -5 24 1 4055.52 3470.66 950.33 o -2 24 1 3241.73 3072.25 314.15 o 1 24 1 500.97 351.76 97.89 o 4 24 1 3118.29 1018.45 916.81 o -28 25 1 3787.97 3608.40 441.51 o -25 25 1 6345.39 5880.47 339.63 o -22 25 1 118.71 14.93 97.89 o -19 25 1 75.34 114.68 40.17 o -16 25 1 1227.76 1389.55 68.60 o -13 25 1 2233.66 2392.64 166.44 o -10 25 1 11350.78 11793.17 571.09 o -7 25 1 1031.14 752.58 105.37 o -4 25 1 8621.31 8948.40 820.44 o -1 25 1 635.67 350.33 67.27 o 2 25 1 885.88 621.44 77.05 o 5 25 1 123.23 156.79 84.47 o -27 26 1 61.32 12.13 43.73 o -24 26 1 2320.41 937.96 1495.27 o -18 26 1 883.79 964.14 81.55 o -15 26 1 119.60 77.43 45.10 o -12 26 1 750.32 781.53 121.13 o -9 26 1 318.96 277.99 45.22 o -6 26 1 4368.44 4072.84 258.06 o -3 26 1 328.30 633.95 97.19 o 0 26 1 1299.35 838.30 276.05 o 3 26 1 603.16 555.92 119.47 o -29 27 1 520.89 353.10 74.45 o -26 27 1 1.08 18.97 67.88 o -23 27 1 5174.84 5217.29 303.16 o -20 27 1 66.58 166.56 129.41 o -17 27 1 309.02 439.53 56.81 o -14 27 1 1029.12 939.74 100.19 o -11 27 1 1280.85 1458.60 142.71 o -8 27 1 7012.62 7213.44 424.15 o -5 27 1 4846.66 4418.99 481.41 o -2 27 1 118.42 0.00 54.75 o 1 27 1 2536.74 2255.35 275.49 o -28 28 1 2285.42 1057.74 809.02 o -25 28 1 1309.45 1086.20 126.94 o -22 28 1 238.07 280.40 117.80 o -19 28 1 205.80 232.29 68.03 o -16 28 1 77.68 0.00 47.50 o -13 28 1 4393.63 4263.96 300.28 o -10 28 1 1279.82 1219.76 85.93 o -7 28 1 1675.09 1665.83 138.71 o -1 28 1 226.95 149.33 122.78 o -27 29 1 1261.02 1044.94 217.38 o -24 29 1 11.08 11.64 73.88 o -21 29 1 676.87 618.91 152.65 o -18 29 1 2083.32 2227.69 218.23 o -15 29 1 3125.80 3604.51 208.15 o -12 29 1 659.44 612.27 106.19 o -6 29 1 1512.43 1114.74 111.94 o -3 29 1 1130.78 796.88 111.74 o -23 30 1 78.41 0.00 76.34 o -20 30 1 4.24 49.11 77.65 o -17 30 1 3025.03 2801.91 187.57 o -14 30 1 1982.14 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