#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/28/2102895.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_2102895_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 26.9964 _cell_length_b 26.9964 _cell_length_c 9.5869 _exptl_crystal_F_000 2556.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bm5045CN~Mesup14.hkl _[local]_cod_data_source_block CN~Me #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.28 _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 5055.93 4602.98 133.94 o -1 5 0 1976.77 1081.03 283.17 o -3 6 0 28213.26 24851.35 552.68 o -5 7 0 51247.86 50423.21 733.19 o -2 7 0 99.74 85.72 24.06 o -7 8 0 583.87 500.05 30.91 o -4 8 0 37091.36 34603.73 556.49 o -1 8 0 475.61 549.07 35.38 o -6 9 0 6424.66 5893.03 131.59 o -3 9 0 2453.96 2383.54 110.20 o 0 9 0 10010.42 9277.90 184.31 o -8 10 0 4031.83 4146.21 526.90 o -5 10 0 51120.08 49537.02 774.90 o -2 10 0 14906.00 14300.62 468.12 o -10 11 0 428.93 659.28 44.21 o -7 11 0 18.35 0.00 38.03 o -4 11 0 16.37 0.00 33.91 o -1 11 0 161.46 100.66 29.75 o -9 12 0 16176.32 17767.16 304.13 o -6 12 0 1130.83 857.06 36.74 o -3 12 0 1697.81 1494.94 62.10 o 0 12 0 7139.90 6604.34 174.53 o -11 13 0 167.74 268.60 37.53 o -5 13 0 7990.07 7953.72 204.49 o -2 13 0 0.23 24.39 29.73 o -13 14 0 7291.34 6979.14 480.96 o -10 14 0 14286.88 15506.61 342.92 o -7 14 0 28304.19 27029.83 439.50 o -4 14 0 8104.62 7960.50 144.39 o -1 14 0 711.58 929.60 89.83 o -12 15 0 0.78 0.00 29.54 o -9 15 0 2015.98 1894.92 66.98 o -6 15 0 314.55 534.34 72.22 o -3 15 0 77.86 0.00 58.05 o 0 15 0 939.96 1006.68 51.00 o -14 16 0 9007.35 9176.69 181.34 o -11 16 0 56.63 102.50 35.79 o -8 16 0 9945.33 10715.41 197.50 o -5 16 0 196.75 158.05 36.45 o -2 16 0 3223.11 3019.29 171.09 o -16 17 0 7790.00 7453.45 157.46 o -13 17 0 8637.57 9374.03 220.72 o -10 17 0 2073.57 1981.70 65.67 o -7 17 0 943.68 983.84 50.75 o -4 17 0 6106.63 6114.08 137.59 o -1 17 0 2021.87 1985.06 77.07 o -15 18 0 194.14 223.28 61.86 o -12 18 0 61.83 0.00 69.14 o -9 18 0 245.93 277.32 30.48 o -6 18 0 6050.33 5665.07 150.45 o -3 18 0 194.16 309.39 46.62 o 0 18 0 406.62 467.22 63.06 o -17 19 0 1689.82 1689.26 80.59 o -14 19 0 13570.55 13145.25 284.09 o -11 19 0 1692.29 2022.91 144.58 o -8 19 0 6473.99 6565.67 123.21 o -5 19 0 5908.58 6356.56 365.40 o -2 19 0 628.09 537.08 72.50 o -19 20 0 401.22 426.35 92.78 o -16 20 0 306.18 191.79 98.40 o -13 20 0 1840.59 1898.77 105.62 o -10 20 0 33.14 95.13 75.84 o -7 20 0 18452.12 18283.42 1217.82 o -4 20 0 1802.83 1737.96 108.50 o -1 20 0 1375.10 1186.69 76.60 o -18 21 0 3074.95 3390.21 150.20 o -15 21 0 2934.44 2828.47 136.22 o -12 21 0 684.84 661.98 83.37 o -9 21 0 11786.48 12318.80 227.93 o -6 21 0 4161.02 4049.81 214.44 o -3 21 0 3412.26 3389.50 111.08 o 0 21 0 15566.50 17179.22 564.98 o -20 22 0 4525.56 4534.05 221.65 o -17 22 0 1122.87 1273.10 101.94 o -14 22 0 91.25 0.00 153.03 o -11 22 0 3961.54 3837.74 190.44 o -8 22 0 698.22 770.53 57.20 o -5 22 0 2523.87 2722.33 148.94 o -2 22 0 280.64 229.05 63.34 o -22 23 0 6176.49 6182.82 209.83 o -19 23 0 109.71 32.21 99.68 o -16 23 0 11450.08 11510.97 335.16 o -13 23 0 4824.05 3953.86 422.25 o -10 23 0 5473.09 5218.19 561.50 o -7 23 0 6086.05 6388.11 176.13 o -4 23 0 15572.53 16485.88 380.90 o -1 23 0 621.88 616.43 82.43 o -21 24 0 7420.48 7512.00 256.66 o -18 24 0 62.13 0.00 109.67 o -15 24 0 323.64 380.75 91.72 o -12 24 0 1468.92 1604.98 304.86 o -9 24 0 180.68 124.78 57.69 o -6 24 0 243.00 96.11 72.98 o -3 24 0 6788.09 7067.27 234.24 o 0 24 0 3175.36 2978.81 142.34 o -23 25 0 762.81 503.97 119.88 o -20 25 0 135.46 141.72 123.84 o -17 25 0 3856.48 3342.04 177.37 o -14 25 0 3379.42 3307.76 167.23 o -11 25 0 144.02 51.35 111.38 o -8 25 0 2269.35 2204.23 87.35 o -5 25 0 365.42 456.01 81.61 o -2 25 0 486.94 540.07 91.36 o -25 26 0 4.78 22.38 137.57 o -22 26 0 748.23 679.85 121.39 o -19 26 0 716.90 763.96 122.59 o -16 26 0 5888.60 5937.27 218.16 o -13 26 0 917.22 1004.03 151.10 o -10 26 0 1934.86 1779.85 155.80 o -7 26 0 60.99 0.00 58.68 o -4 26 0 189.36 278.33 94.93 o -1 26 0 1013.86 982.64 110.31 o -24 27 0 5630.39 6082.44 381.72 o -21 27 0 4931.80 5067.17 268.57 o -18 27 0 277.87 258.07 121.75 o -15 27 0 713.33 624.97 117.33 o -12 27 0 9121.18 9570.62 320.06 o -9 27 0 766.08 413.03 123.60 o -6 27 0 259.00 180.38 106.74 o -3 27 0 4365.31 4739.73 308.66 o 0 27 0 3246.07 2923.25 286.96 o -26 28 0 7817.78 7608.60 405.45 o -23 28 0 10650.11 11568.28 768.98 o -20 28 0 853.58 726.58 140.17 o -17 28 0 0.05 0.00 106.27 o -14 28 0 9567.75 10425.90 427.77 o -11 28 0 1649.42 1787.85 170.50 o -8 28 0 3555.76 3690.14 158.49 o -5 28 0 2386.85 2287.80 158.67 o -2 28 0 1975.93 2002.84 206.90 o -28 29 0 404.86 438.51 238.00 o -25 29 0 3056.11 3444.76 388.56 o -22 29 0 803.97 560.77 168.38 o -19 29 0 71.52 210.63 156.60 o -16 29 0 329.70 388.67 126.36 o -13 29 0 3831.21 3704.93 303.53 o -10 29 0 37.47 0.00 118.99 o -7 29 0 422.32 463.87 100.55 o -4 29 0 1901.50 1618.67 241.45 o -1 29 0 1982.29 2013.66 232.82 o -27 30 0 565.56 441.29 213.96 o -24 30 0 6.06 0.00 182.28 o -21 30 0 1462.30 1075.59 187.08 o -18 30 0 182.13 226.41 152.52 o -15 30 0 241.98 434.53 125.90 o -12 30 0 6.31 147.87 210.36 o -9 30 0 436.31 225.20 257.86 o -6 30 0 234.03 288.10 180.37 o -3 30 0 948.19 225.72 253.09 o -26 31 0 401.37 282.05 249.13 o -23 31 0 18.37 0.00 248.21 o -20 31 0 768.20 573.94 188.90 o -17 31 0 220.16 298.83 186.86 o -14 31 0 105.55 32.09 189.98 o -11 31 0 26.25 0.00 131.79 o -8 31 0 717.17 523.11 210.02 o -5 31 0 756.49 347.79 282.91 o -22 32 0 1014.38 533.29 204.80 o -19 32 0 877.08 563.23 223.50 o -16 32 0 151.34 57.12 242.83 o -13 32 0 561.40 725.14 160.78 o -10 32 0 1405.29 1309.02 334.05 o -18 33 0 36.95 99.13 315.66 o -15 33 0 259.68 252.40 167.81 o -7 4 1 5756.49 4874.42 661.60 o -4 4 1 34745.69 31140.61 779.99 o -1 4 1 229.09 186.40 28.66 o 2 4 1 23723.44 23608.50 583.12 o -9 5 1 3574.36 3264.63 121.66 o -6 5 1 18165.21 16556.21 308.67 o -3 5 1 98825.43 86857.72 5025.63 o 0 5 1 64292.96 62069.65 733.87 o 3 5 1 37232.70 35753.55 832.59 o -11 6 1 12743.22 12767.85 4646.66 o -8 6 1 3390.84 3161.40 93.69 o -5 6 1 354.36 356.63 56.46 o -2 6 1 5662.04 5601.59 107.05 o 1 6 1 12939.94 13534.47 160.93 o 4 6 1 11.34 0.00 28.25 o -13 7 1 4387.42 4541.83 101.46 o -10 7 1 345.34 428.40 52.00 o -7 7 1 26895.33 23076.50 4111.17 o -4 7 1 14064.58 13418.16 330.25 o -1 7 1 79.88 9.97 23.23 o 2 7 1 80130.08 68827.93 9357.16 o 5 7 1 120.87 186.02 56.86 o -15 8 1 467.37 529.93 46.68 o -12 8 1 7681.75 7871.61 296.89 o -9 8 1 919.53 640.58 70.82 o -6 8 1 50969.03 42738.72 7193.07 o -3 8 1 6595.03 6772.43 125.40 o 0 8 1 6369.09 6581.07 117.68 o 3 8 1 64051.33 65238.07 2048.00 o 6 8 1 24170.23 25302.05 392.52 o -17 9 1 3301.66 3104.84 99.70 o -14 9 1 16903.84 16741.95 361.82 o -11 9 1 6216.58 6264.77 246.29 o -8 9 1 298.00 248.31 58.33 o -5 9 1 7.81 0.00 36.51 o -2 9 1 1444.54 1235.82 36.89 o 1 9 1 12389.18 12674.17 194.17 o 4 9 1 26947.19 30377.15 1365.97 o 7 9 1 13881.17 14034.41 247.69 o -19 10 1 128.52 92.88 52.13 o -16 10 1 175.19 211.40 47.74 o -13 10 1 136.39 57.25 55.21 o -10 10 1 9448.08 9948.80 165.62 o -7 10 1 3184.71 3479.52 97.36 o -4 10 1 194.41 74.93 21.39 o -1 10 1 4223.01 3783.22 115.15 o 2 10 1 298.03 245.78 33.70 o 5 10 1 884.24 1157.18 61.97 o 8 10 1 12295.12 13213.36 292.64 o -21 11 1 1355.58 1327.23 66.15 o -18 11 1 10.07 60.05 55.95 o -15 11 1 2536.53 2623.97 89.57 o -12 11 1 3262.41 3462.88 93.74 o -9 11 1 10500.03 10973.73 230.75 o -6 11 1 771.39 581.85 90.05 o -3 11 1 11481.90 11665.13 142.04 o 0 11 1 2533.41 2635.72 55.61 o 3 11 1 777.29 777.29 55.98 o 6 11 1 29882.52 33546.58 569.14 o 9 11 1 2131.72 1970.44 73.23 o -23 12 1 7630.42 7393.97 266.48 o -20 12 1 878.44 882.37 63.25 o -17 12 1 546.42 524.82 90.12 o -14 12 1 8725.21 8206.13 156.18 o -11 12 1 2081.53 2406.71 72.24 o -8 12 1 8738.72 9189.94 429.21 o -5 12 1 8987.62 9379.69 194.78 o -2 12 1 2046.22 1870.84 50.78 o 1 12 1 2242.22 1931.25 54.37 o 4 12 1 1678.37 1431.59 63.74 o 7 12 1 1238.84 1170.63 75.39 o 10 12 1 598.26 654.89 60.70 o -25 13 1 10088.14 9801.95 240.92 o -22 13 1 1859.94 1993.34 104.82 o -19 13 1 43.47 0.00 52.69 o -16 13 1 2272.94 1977.73 73.97 o -13 13 1 3045.18 3010.97 97.10 o -10 13 1 49039.35 51603.75 707.82 o -7 13 1 413.62 404.61 75.75 o -4 13 1 15912.98 16466.15 257.65 o -1 13 1 1124.45 1373.56 51.08 o 2 13 1 1010.63 1102.05 54.68 o 5 13 1 2411.96 2492.94 96.09 o 8 13 1 2946.72 3290.31 118.09 o 11 13 1 2729.97 2857.92 130.69 o -27 14 1 1637.85 875.17 181.84 o -24 14 1 2925.35 3094.13 134.99 o -21 14 1 28635.30 28895.79 890.92 o -18 14 1 93.93 123.21 55.76 o -15 14 1 1311.01 1298.26 61.31 o -12 14 1 4628.43 4599.32 135.34 o -9 14 1 4571.65 4068.65 192.26 o -6 14 1 143.34 130.22 48.55 o -3 14 1 20762.90 22028.04 300.00 o 0 14 1 363.46 410.35 40.66 o 3 14 1 2999.89 3277.09 107.94 o 6 14 1 883.28 837.10 84.05 o 9 14 1 859.10 801.60 64.58 o 12 14 1 1396.69 1270.38 72.96 o -29 15 1 4753.80 4991.12 226.25 o -26 15 1 139.42 106.86 44.84 o -23 15 1 305.10 245.84 58.97 o -20 15 1 16766.54 17119.00 350.17 o -17 15 1 1192.91 1110.06 78.20 o -14 15 1 1513.83 1426.48 114.71 o -11 15 1 8322.22 7529.57 825.44 o -8 15 1 6121.49 6688.32 193.94 o -5 15 1 2381.81 2267.52 125.66 o -2 15 1 31646.23 33487.46 496.61 o 1 15 1 1906.22 1643.54 67.62 o 4 15 1 118.17 134.65 62.32 o 7 15 1 173.84 107.44 48.10 o 10 15 1 8146.52 8895.18 357.97 o 13 15 1 141.25 145.00 129.05 o -31 16 1 3230.17 3066.29 289.31 o -28 16 1 1357.06 1284.17 54.67 o -25 16 1 781.61 495.20 114.75 o -22 16 1 1998.75 1976.21 107.66 o -19 16 1 867.66 561.06 241.73 o -16 16 1 13834.92 14105.15 243.12 o -13 16 1 10723.36 11596.63 235.35 o -10 16 1 3.99 32.51 95.64 o -7 16 1 4925.40 5597.19 166.88 o -4 16 1 3404.86 3123.60 77.46 o -1 16 1 9784.40 10144.92 201.03 o 2 16 1 583.21 648.46 54.15 o 5 16 1 8221.83 7989.73 239.77 o 8 16 1 1264.09 1084.21 68.60 o 11 16 1 4722.10 4189.41 256.03 o 14 16 1 306.69 0.00 141.84 o -33 17 1 1957.12 1550.45 328.88 o -30 17 1 747.45 592.29 147.61 o -27 17 1 9006.91 9946.29 281.88 o -24 17 1 3615.78 3523.95 132.84 o -21 17 1 17271.60 15260.75 1748.73 o -18 17 1 25970.90 27193.18 442.37 o -15 17 1 9186.46 9162.17 183.13 o -12 17 1 30727.50 31076.02 443.40 o -9 17 1 3520.88 4059.84 150.94 o -6 17 1 8346.77 7974.40 161.72 o -3 17 1 3803.84 3922.80 109.59 o 0 17 1 440.35 431.83 47.16 o 3 17 1 3411.97 2572.37 328.45 o 6 17 1 4184.44 4202.17 149.59 o 9 17 1 6992.78 7059.03 275.05 o 12 17 1 12.56 0.00 143.51 o 15 17 1 2144.20 1838.64 370.07 o -32 18 1 704.53 666.78 227.75 o -29 18 1 29.91 37.00 89.96 o -26 18 1 1515.75 1651.31 87.50 o -23 18 1 1826.11 1851.30 135.81 o -20 18 1 248.45 194.34 54.85 o -17 18 1 3368.02 3410.07 96.95 o -14 18 1 430.06 470.01 74.98 o -11 18 1 221.91 385.12 98.66 o -8 18 1 8373.15 8987.91 266.44 o -5 18 1 273.47 177.40 40.52 o -2 18 1 4955.32 5140.71 119.15 o 1 18 1 7014.70 6897.16 177.73 o 4 18 1 4786.17 4678.72 211.46 o 7 18 1 239.91 263.86 108.69 o 10 18 1 2191.23 2413.31 164.40 o 13 18 1 1016.29 1025.27 344.38 o -31 19 1 227.60 115.22 134.28 o -28 19 1 1091.40 934.96 90.36 o -25 19 1 215.95 238.28 129.83 o -22 19 1 1529.81 1520.59 111.67 o -19 19 1 34307.97 35422.07 790.86 o -16 19 1 6463.66 6545.93 138.70 o -13 19 1 3187.22 3265.20 102.86 o -10 19 1 9003.56 9188.60 313.74 o -7 19 1 289.34 129.58 64.55 o -4 19 1 0.14 6.69 41.75 o -1 19 1 3050.04 2911.38 89.65 o 2 19 1 1466.34 1493.59 132.62 o 5 19 1 0.52 0.00 92.11 o 8 19 1 4001.85 4253.72 217.34 o 11 19 1 268.96 301.69 212.19 o 14 19 1 1753.08 845.89 754.30 o -30 20 1 1330.91 1508.32 133.12 o -27 20 1 54.99 0.00 78.65 o -24 20 1 526.14 595.68 77.15 o -21 20 1 2913.03 3104.53 124.72 o -18 20 1 9417.75 9807.23 206.74 o -15 20 1 12.97 0.00 69.61 o -12 20 1 1200.44 1207.90 82.77 o -9 20 1 4267.19 4155.23 132.83 o -6 20 1 3211.16 2933.16 91.25 o -3 20 1 2343.21 2485.17 97.14 o 0 20 1 1035.71 1041.72 114.23 o 3 20 1 5075.72 5681.09 221.26 o 6 20 1 122.67 51.61 120.39 o 9 20 1 35.54 0.00 126.76 o 12 20 1 836.82 847.65 205.89 o -32 21 1 1664.39 1103.56 299.25 o -29 21 1 1962.72 1642.66 141.17 o -26 21 1 51.73 118.54 99.19 o -23 21 1 149.26 108.39 82.87 o -20 21 1 4.78 0.00 50.68 o -17 21 1 2135.80 2205.22 105.19 o -14 21 1 7149.87 7267.85 337.95 o -11 21 1 3643.64 3799.41 128.76 o -8 21 1 8331.90 8670.11 187.52 o -5 21 1 4.73 136.52 66.99 o -2 21 1 32.38 2.96 48.09 o 1 21 1 1175.47 1079.44 86.52 o 4 21 1 211.35 204.67 83.42 o 7 21 1 3484.06 3425.58 223.52 o 10 21 1 139.52 0.00 161.62 o -31 22 1 38.25 137.93 162.64 o -28 22 1 14.40 0.00 94.19 o -25 22 1 5512.45 5699.87 211.01 o -22 22 1 2172.83 2389.37 121.73 o -19 22 1 610.07 810.06 108.25 o -16 22 1 3.81 25.20 72.59 o -13 22 1 16036.45 16333.22 376.35 o -10 22 1 1268.58 1137.56 88.37 o -7 22 1 946.79 1050.50 52.38 o -4 22 1 5467.94 5468.49 157.39 o -1 22 1 5015.94 4999.91 268.68 o 2 22 1 390.65 522.65 113.58 o 5 22 1 2131.50 1972.49 191.93 o 8 22 1 624.22 658.19 248.74 o -30 23 1 536.30 480.83 187.36 o -27 23 1 4.49 19.26 95.38 o -24 23 1 3867.14 4059.58 172.01 o -21 23 1 3358.09 3504.16 312.52 o -18 23 1 1.56 0.00 112.41 o -15 23 1 58.82 136.80 84.83 o -12 23 1 1.00 0.00 84.45 o -9 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