#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102884.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_2102884_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 28.0220 _cell_length_b 28.0220 _cell_length_c 9.5386 _exptl_crystal_F_000 3384.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bm5045Br~CF3sup4.hkl _[local]_cod_data_source_block Br~CF3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 885.15 _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 1728.68 2525.73 152.20 o -1 5 0 537.21 534.21 44.60 o -3 6 0 6196.77 5067.62 142.07 o 0 6 0 150202.86 146564.56 1567.05 o -5 7 0 1523.60 1506.31 56.88 o -2 7 0 4194.13 5176.66 62.95 o -7 8 0 32847.36 32511.39 379.00 o -4 8 0 92752.30 88634.76 860.80 o -1 8 0 2197.58 2402.39 57.08 o -6 9 0 48615.00 46909.31 436.78 o -3 9 0 70.54 101.01 48.19 o 0 9 0 26919.27 26684.75 256.77 o -8 10 0 26.85 27.33 66.85 o -5 10 0 217888.77 209245.23 1852.21 o -2 10 0 64007.82 62979.40 490.88 o -10 11 0 24295.89 22320.80 264.84 o -7 11 0 34286.42 31599.68 308.06 o -4 11 0 27169.12 25391.43 263.06 o -1 11 0 10.73 0.00 54.02 o -9 12 0 15624.83 17233.44 175.77 o -6 12 0 571.41 591.85 63.34 o -3 12 0 6370.02 6678.32 95.57 o 0 12 0 7989.99 7553.33 127.12 o -11 13 0 88.86 41.77 63.55 o -8 13 0 13606.07 12863.29 189.02 o -5 13 0 43671.44 42052.32 378.67 o -2 13 0 54788.16 52577.61 428.04 o -13 14 0 13356.65 13187.64 206.19 o -10 14 0 9651.33 8221.89 123.78 o -7 14 0 2462.63 2661.45 84.78 o -4 14 0 1627.23 1774.16 78.45 o -1 14 0 1282.85 1350.15 75.78 o -12 15 0 2707.26 2890.28 84.80 o -9 15 0 19929.23 18401.63 239.92 o -6 15 0 8450.03 9390.16 127.25 o -3 15 0 380.92 357.38 69.72 o 0 15 0 916.39 1113.33 96.78 o -14 16 0 36773.52 39062.52 559.10 o -11 16 0 791.13 1142.82 76.02 o -8 16 0 2022.22 1724.73 87.92 o -5 16 0 15634.87 16272.40 185.04 o -2 16 0 3463.81 3052.22 121.73 o -16 17 0 55517.80 58204.98 978.76 o -13 17 0 37969.84 39416.68 527.84 o -10 17 0 2685.42 2873.29 150.86 o -7 17 0 24649.74 25404.37 317.76 o -4 17 0 425.12 533.66 81.81 o -1 17 0 9639.27 9580.88 179.09 o -15 18 0 4773.07 4531.22 115.79 o -12 18 0 31514.35 31657.80 362.46 o -9 18 0 5496.86 6104.27 135.30 o -6 18 0 3966.68 3324.96 97.08 o -3 18 0 5252.12 5614.13 129.18 o 0 18 0 4613.18 4504.26 145.70 o -17 19 0 9120.81 9340.19 174.61 o -14 19 0 397.94 359.56 77.03 o -11 19 0 10309.59 9968.31 192.51 o -8 19 0 1709.57 1437.38 119.80 o -5 19 0 14568.12 16064.81 253.89 o -2 19 0 21.61 0.00 97.84 o -19 20 0 1292.35 1479.77 120.22 o -16 20 0 9.92 55.52 83.17 o -13 20 0 426.33 168.59 85.75 o -10 20 0 3743.54 3869.85 122.77 o -7 20 0 25656.50 25831.40 370.29 o -4 20 0 5571.99 4916.62 154.30 o -1 20 0 10175.13 10327.74 295.67 o -18 21 0 7089.00 7745.92 173.00 o -15 21 0 12515.04 12956.68 231.19 o -12 21 0 5635.31 5653.53 183.46 o -9 21 0 42369.97 44329.15 756.68 o -6 21 0 116.05 3.67 90.35 o -3 21 0 1161.10 1109.45 116.18 o 0 21 0 8775.00 8946.39 235.01 o -20 22 0 8454.37 8224.05 207.51 o -17 22 0 4174.94 3850.96 125.54 o -14 22 0 604.30 547.12 89.91 o -11 22 0 530.64 367.17 102.10 o -8 22 0 12331.97 12466.15 241.74 o -5 22 0 6460.34 6636.30 175.24 o -2 22 0 4066.36 4266.30 170.86 o -22 23 0 3962.04 3609.46 146.73 o -19 23 0 5.67 105.68 101.15 o -16 23 0 1092.90 972.56 101.04 o -13 23 0 1338.82 1625.38 132.87 o -10 23 0 1161.31 1125.30 116.37 o -7 23 0 9300.45 9426.57 251.84 o -4 23 0 34.43 37.15 105.93 o -1 23 0 1937.18 1553.38 138.61 o -21 24 0 12291.64 11114.47 282.04 o -18 24 0 62.04 153.99 93.44 o -15 24 0 1690.24 1838.86 150.37 o -12 24 0 35.36 61.96 146.64 o -9 24 0 950.28 622.85 105.68 o -6 24 0 1077.93 1121.66 127.21 o -3 24 0 3414.49 3646.64 247.47 o 0 24 0 1.93 14.32 122.41 o -23 25 0 2680.21 2705.03 123.40 o -20 25 0 2139.26 2450.75 136.97 o -17 25 0 5841.44 5343.46 155.78 o -14 25 0 3075.23 2873.46 147.73 o -11 25 0 38.28 18.06 114.19 o -8 25 0 350.22 520.07 124.34 o -5 25 0 1014.00 1172.52 140.41 o -2 25 0 21.90 104.48 143.24 o -25 26 0 22.62 22.83 130.67 o -22 26 0 2985.97 3147.54 136.36 o -19 26 0 2229.19 2118.80 112.45 o -16 26 0 3925.08 3954.06 134.76 o -13 26 0 65.48 130.32 110.45 o -10 26 0 3283.82 3922.80 152.76 o -7 26 0 764.12 721.96 132.07 o -4 26 0 9932.25 10732.40 346.87 o -1 26 0 90.16 186.72 121.78 o -24 27 0 861.10 802.55 131.22 o -21 27 0 20.81 0.00 102.72 o -18 27 0 5311.19 5666.53 178.65 o -15 27 0 1245.06 1173.56 111.71 o -12 27 0 474.65 531.42 120.39 o -9 27 0 493.98 750.76 133.65 o -6 27 0 218.08 76.89 120.10 o -3 27 0 1276.45 1243.30 170.33 o 0 27 0 152.79 213.11 138.98 o -26 28 0 230.19 74.49 169.15 o -23 28 0 1819.66 1666.90 121.60 o -20 28 0 699.12 735.29 131.16 o -17 28 0 1080.90 1297.40 128.73 o -14 28 0 89.56 29.52 104.91 o -11 28 0 4394.96 4035.83 226.32 o -8 28 0 83.80 0.00 116.89 o -5 28 0 28.04 186.38 149.05 o -2 28 0 116.31 213.59 136.79 o -28 29 0 514.33 652.36 206.60 o -25 29 0 318.61 168.92 134.58 o -22 29 0 2.94 0.00 108.35 o -19 29 0 12.16 0.00 107.81 o -16 29 0 2130.63 1756.21 144.65 o -13 29 0 1509.67 1960.72 172.19 o -10 29 0 324.67 100.89 132.37 o -7 29 0 1249.28 1245.11 168.23 o -4 29 0 93.63 192.11 281.27 o -1 29 0 8.20 0.00 185.16 o -27 30 0 902.93 747.16 218.99 o -24 30 0 105.57 183.62 137.88 o -21 30 0 5.52 0.00 117.72 o -18 30 0 15.37 115.51 117.75 o -15 30 0 1747.33 2286.87 150.13 o -12 30 0 345.57 765.75 184.27 o -9 30 0 1114.37 1296.08 178.62 o -6 30 0 443.90 453.13 273.45 o -3 30 0 410.27 470.34 190.04 o -26 31 0 4006.73 4505.14 260.02 o -23 31 0 63.05 0.00 144.19 o -20 31 0 366.90 528.42 147.98 o -17 31 0 9.16 125.65 218.99 o -14 31 0 5893.44 5006.69 263.31 o -11 31 0 11.73 0.00 198.72 o -8 31 0 892.86 530.58 252.86 o -5 31 0 190.82 0.00 203.68 o -22 32 0 148.38 0.00 160.34 o -19 32 0 426.70 816.16 160.12 o -16 32 0 707.55 407.42 156.11 o -13 32 0 272.89 0.00 265.36 o -10 32 0 10.15 69.07 211.64 o -18 33 0 474.06 576.17 182.06 o -15 33 0 170.37 81.80 178.97 o -3 2 1 4393.90 4256.51 121.96 o -5 3 1 783486.75 863312.13 14458.61 o -2 3 1 2528.37 2383.60 449.53 o 1 3 1 168168.44 45859.53 59693.61 o -7 4 1 64.32 101.49 42.53 o -4 4 1 6013.75 5495.24 133.41 o -1 4 1 247.17 139.34 28.26 o 2 4 1 35348.79 31522.66 415.40 o -9 5 1 40799.18 38606.72 357.90 o -6 5 1 59736.57 56091.02 647.81 o -3 5 1 52788.66 50928.88 661.56 o 0 5 1 82096.22 77873.80 857.52 o 3 5 1 92546.58 91548.41 979.02 o -11 6 1 158530.08 155705.31 1513.40 o -8 6 1 17341.30 17674.17 253.47 o -5 6 1 199837.70 195825.83 2308.64 o -2 6 1 7547.06 7062.25 92.01 o 1 6 1 102.30 124.92 42.16 o 4 6 1 2655.05 3108.77 69.80 o -13 7 1 9407.53 8893.93 116.74 o -10 7 1 4447.92 4097.96 118.17 o -7 7 1 82314.25 80258.99 818.11 o -4 7 1 29052.66 29358.13 304.12 o -1 7 1 20689.20 17814.93 174.68 o 2 7 1 134200.95 134217.92 1447.98 o 5 7 1 94.46 157.17 65.02 o -15 8 1 25087.67 25298.05 290.97 o -12 8 1 10593.36 11192.46 163.01 o -9 8 1 2514.47 2151.10 59.66 o -6 8 1 75526.42 71196.09 685.17 o -3 8 1 104401.52 99306.56 883.72 o 0 8 1 132054.20 131977.88 1097.56 o 3 8 1 44232.44 42055.52 445.62 o 6 8 1 85478.93 85820.76 947.44 o -17 9 1 2356.33 2165.04 94.91 o -14 9 1 334.53 444.98 77.92 o -11 9 1 299.77 498.72 79.67 o -8 9 1 55394.34 53847.42 596.73 o -5 9 1 5791.59 6215.24 77.23 o -2 9 1 6079.56 6151.52 79.80 o 1 9 1 2765.83 2512.99 69.65 o 4 9 1 93678.89 97626.06 855.46 o 7 9 1 2292.01 2437.20 89.39 o -19 10 1 2103.44 2397.85 110.32 o -16 10 1 4344.19 4216.39 112.44 o -13 10 1 313.46 322.30 76.06 o -10 10 1 285.10 216.52 89.59 o -7 10 1 46753.17 47441.30 447.18 o -4 10 1 47250.74 48350.88 496.01 o -1 10 1 17907.31 15725.41 191.40 o 2 10 1 2967.27 3302.73 100.50 o 5 10 1 21274.59 23900.43 296.41 o 8 10 1 22961.90 24416.54 310.25 o -21 11 1 637.31 465.65 112.58 o -18 11 1 4930.26 5084.38 134.78 o -15 11 1 71004.33 75391.49 926.87 o -12 11 1 56972.61 57703.92 567.43 o -9 11 1 11950.94 11066.88 115.68 o -6 11 1 80.24 78.75 40.70 o -3 11 1 144.00 219.87 50.26 o 0 11 1 34508.39 33851.84 304.63 o 3 11 1 27401.48 27171.14 309.06 o 6 11 1 5048.51 5595.27 110.37 o 9 11 1 2330.07 2642.98 129.32 o -23 12 1 104.80 0.00 109.29 o -20 12 1 8806.09 8330.10 183.73 o -17 12 1 846.16 1037.15 93.58 o -14 12 1 42344.91 40316.98 382.90 o -11 12 1 68.67 108.33 82.45 o -8 12 1 43500.55 43571.71 493.97 o -5 12 1 4031.69 3702.02 91.39 o -2 12 1 32845.89 32157.90 276.06 o 1 12 1 3605.56 3570.21 101.50 o 4 12 1 13976.86 12872.68 162.08 o 7 12 1 26657.38 24864.49 342.60 o 10 12 1 22.89 0.00 90.33 o -25 13 1 9928.56 10330.49 287.95 o -22 13 1 925.87 884.95 108.67 o -19 13 1 1739.99 1493.98 185.10 o -16 13 1 3308.47 3137.47 114.10 o -13 13 1 16298.54 16402.94 241.56 o -10 13 1 132974.63 136738.88 1235.18 o -7 13 1 21256.54 22114.83 226.62 o -4 13 1 109086.89 107857.05 775.79 o -1 13 1 4959.93 4117.13 87.38 o 2 13 1 88.41 150.22 76.00 o 5 13 1 2717.34 2688.37 93.80 o 8 13 1 22.10 0.80 103.75 o 11 13 1 839.85 941.30 106.80 o -27 14 1 2713.10 2910.32 156.20 o -24 14 1 1.40 0.00 136.79 o -21 14 1 2970.85 3063.25 121.68 o -18 14 1 16032.58 15503.66 264.48 o -15 14 1 5527.40 5169.45 175.98 o -12 14 1 3409.47 3661.32 81.47 o -9 14 1 2996.32 2646.62 120.82 o -6 14 1 2600.27 2678.31 81.94 o -3 14 1 32428.34 33386.89 299.64 o 0 14 1 1594.93 2059.15 129.79 o 3 14 1 3146.99 3317.46 135.94 o 6 14 1 767.29 803.25 83.39 o 9 14 1 4000.27 3427.85 156.89 o 12 14 1 1182.99 1498.62 142.97 o -29 15 1 394.41 459.12 114.75 o -26 15 1 6196.91 6162.98 186.55 o -23 15 1 10036.21 10030.49 277.95 o -20 15 1 21.67 63.37 101.43 o -17 15 1 1244.50 1491.67 112.42 o -14 15 1 2769.49 2509.15 108.55 o -11 15 1 102.12 46.77 75.83 o -8 15 1 18393.61 18329.96 244.54 o -5 15 1 116.24 82.76 92.77 o -2 15 1 45510.49 46395.25 480.08 o 1 15 1 18492.82 18907.69 335.88 o 4 15 1 4529.05 4210.61 150.98 o 7 15 1 7564.50 8385.26 175.90 o 10 15 1 1462.20 1504.34 106.71 o 13 15 1 178.45 0.00 114.69 o -31 16 1 137.41 0.00 256.22 o -28 16 1 4.77 81.59 142.81 o -25 16 1 13216.99 13179.64 309.75 o -22 16 1 3517.64 3781.95 143.21 o -19 16 1 1168.12 1104.42 111.90 o -16 16 1 17523.80 17763.74 356.11 o -13 16 1 13219.09 14842.26 188.69 o -10 16 1 34685.97 33188.80 429.78 o -7 16 1 18151.58 16673.06 219.22 o -4 16 1 450.65 503.91 78.90 o -1 16 1 91.89 143.20 95.91 o 2 16 1 806.65 578.57 86.54 o 5 16 1 4665.64 4541.49 128.03 o 8 16 1 3152.28 2992.57 123.14 o 11 16 1 1078.76 993.56 114.09 o 14 16 1 0.57 0.00 134.26 o -33 17 1 348.84 638.68 184.61 o -30 17 1 1081.37 1223.90 168.87 o -27 17 1 4325.19 4946.38 263.36 o -24 17 1 2242.53 2278.04 144.11 o -21 17 1 6876.70 6851.61 183.88 o -18 17 1 23550.50 23638.81 451.83 o -15 17 1 1226.80 1259.86 130.73 o -12 17 1 20271.27 20190.01 263.94 o -9 17 1 4430.53 4883.55 166.49 o -6 17 1 22412.94 20884.15 264.09 o -3 17 1 324.02 349.38 77.50 o 0 17 1 445.44 348.73 103.32 o 3 17 1 1583.20 1568.91 96.07 o 6 17 1 10869.58 11095.98 248.37 o 9 17 1 424.01 601.98 99.09 o 12 17 1 5568.42 5777.06 273.01 o 15 17 1 615.61 265.81 185.60 o -32 18 1 33.86 123.04 238.00 o -29 18 1 478.98 654.73 167.65 o -26 18 1 670.91 527.26 124.53 o -23 18 1 2647.75 3045.90 148.78 o -20 18 1 1031.49 998.33 126.84 o -17 18 1 18.96 0.00 88.37 o -14 18 1 7301.20 6715.82 133.20 o -11 18 1 2061.40 2509.63 100.58 o -8 18 1 4765.95 5638.67 125.35 o -5 18 1 4424.57 4956.09 137.96 o -2 18 1 609.12 866.88 117.95 o 1 18 1 5433.17 5827.11 169.98 o 4 18 1 11218.05 11647.42 265.24 o 7 18 1 1.83 0.00 95.73 o 10 18 1 372.21 441.91 125.04 o 13 18 1 1106.56 1352.16 165.02 o -31 19 1 4.13 35.06 152.02 o -28 19 1 5154.40 4871.62 192.17 o -25 19 1 2525.86 2254.26 143.91 o -22 19 1 3324.92 3615.38 155.05 o -19 19 1 26050.72 26622.43 588.05 o -16 19 1 690.21 642.68 84.30 o -13 19 1 15855.42 17223.81 255.34 o -10 19 1 13332.39 14904.72 263.22 o -7 19 1 5890.35 5238.68 130.67 o -4 19 1 8987.58 9727.90 166.95 o -1 19 1 150.83 50.83 103.95 o 2 19 1 2580.89 2524.90 112.73 o 5 19 1 604.76 560.49 104.39 o 8 19 1 777.25 682.40 110.63 o 11 19 1 2703.88 1993.12 154.02 o 14 19 1 135.19 42.02 178.56 o -33 20 1 73.85 37.14 174.23 o -30 20 1 649.70 642.38 163.04 o -27 20 1 1.27 0.00 138.06 o -24 20 1 56.61 87.78 123.31 o -21 20 1 8184.17 8171.63 333.26 o -18 20 1 10204.91 10546.36 195.14 o -15 20 1 1282.74 1363.89 89.45 o -12 20 1 3566.11 3390.03 107.23 o -9 20 1 838.72 702.37 82.65 o -6 20 1 1352.10 1477.56 83.97 o -3 20 1 3828.40 3863.93 120.10 o 0 20 1 40.80 0.00 125.88 o 3 20 1 7190.39 7458.39 210.43 o 6 20 1 1191.28 886.30 113.13 o 9 20 1 93.54 301.55 136.18 o 12 20 1 989.40 1446.98 312.38 o -32 21 1 206.83 76.08 310.60 o -29 21 1 2430.63 2393.45 153.71 o -26 21 1 184.16 201.67 134.93 o -23 21 1 1003.63 882.42 124.53 o -20 21 1 9191.55 9431.23 223.78 o -17 21 1 3729.32 3528.55 118.76 o -14 21 1 1529.03 1434.55 93.34 o -11 21 1 533.39 828.21 98.70 o -8 21 1 231.78 259.57 93.77 o -5 21 1 2718.51 3112.11 109.09 o -2 21 1 12831.55 13298.30 323.89 o 1 21 1 1475.40 1327.59 114.23 o 4 21 1 2497.16 2650.42 130.14 o 7 21 1 706.82 723.08 151.72 o 10 21 1 1298.83 1595.57 272.92 o -31 22 1 28.94 0.00 220.78 o -28 22 1 271.31 455.86 182.71 o -25 22 1 32.15 143.09 136.32 o -22 22 1 622.26 493.18 113.35 o -19 22 1 4523.11 4696.43 136.90 o -16 22 1 95.53 186.56 78.02 o -13 22 1 20810.62 20338.95 369.25 o -10 22 1 7175.59 7812.79 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