#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:07:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180824 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015505.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_2015505_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Threlfall, Terence L.' 'Hursthouse, Michael B.' _publ_section_title ; The anilinium chloride adduct of 4-bromo-N-phenylbenzenesulfonamide ; _journal_coeditor_code JZ3025 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o470 _journal_page_last o472 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.137 _cell_angle_beta 81.655 _cell_angle_gamma 77.163 _cell_length_a 5.6705 _cell_length_b 9.9954 _cell_length_c 17.3234 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file jz3025IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.01 _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 59.46 40.20 5.90 o 2 0 0 219.62 233.68 8.51 o 3 0 0 415.28 468.48 16.45 o 4 0 0 116.49 128.11 7.60 o 5 0 0 19.08 18.71 9.88 o 6 0 0 180.06 181.82 17.40 o -6 1 0 120.47 97.13 20.97 o -5 1 0 60.80 53.82 11.20 o -4 1 0 831.08 829.93 25.39 o -3 1 0 1208.86 1252.97 32.66 o -2 1 0 820.66 723.81 18.93 o -1 1 0 2460.52 2364.85 110.04 o 1 1 0 1341.85 1113.61 50.69 o 2 1 0 2502.14 2489.45 46.34 o 3 1 0 11.49 8.97 6.64 o 4 1 0 504.28 547.15 18.46 o 5 1 0 1831.10 2091.38 52.66 o 6 1 0 54.99 47.17 13.67 o -6 2 0 126.67 135.59 23.32 o -5 2 0 188.63 154.08 14.68 o -4 2 0 1.72 7.75 13.18 o -3 2 0 563.50 578.81 20.69 o -2 2 0 22.17 28.86 4.50 o -1 2 0 5088.58 4915.50 117.84 o 0 2 0 633.31 602.13 15.53 o 1 2 0 14873.52 14960.06 300.92 o 2 2 0 1243.68 1207.99 26.68 o 3 2 0 658.17 668.89 17.92 o 4 2 0 76.27 73.42 6.96 o 5 2 0 1466.09 1635.30 49.84 o 6 2 0 64.65 75.07 15.42 o -5 3 0 12.16 2.23 16.77 o -4 3 0 44.06 34.63 11.66 o -3 3 0 3436.53 3776.30 128.38 o -2 3 0 2452.45 2279.23 60.57 o -1 3 0 220.06 197.63 6.99 o 0 3 0 399.92 422.62 12.12 o 1 3 0 3415.81 3532.33 69.45 o 2 3 0 4.43 7.65 3.85 o 3 3 0 531.12 572.92 10.92 o 4 3 0 2336.79 2364.55 63.85 o 5 3 0 95.72 107.22 9.75 o 6 3 0 90.87 93.99 11.50 o -5 4 0 462.08 460.06 26.27 o -4 4 0 1099.26 1164.24 50.63 o -3 4 0 98.16 90.70 8.33 o -2 4 0 1338.97 1343.55 30.31 o -1 4 0 1624.64 1619.26 54.51 o 0 4 0 1687.92 1627.08 46.98 o 1 4 0 600.32 619.44 14.34 o 2 4 0 6870.93 7195.19 137.20 o 3 4 0 631.74 648.13 32.06 o 4 4 0 152.37 142.29 6.96 o 5 4 0 20.60 32.50 9.74 o 6 4 0 117.90 122.65 14.14 o -5 5 0 7.39 7.76 22.26 o -4 5 0 401.03 361.60 26.05 o -3 5 0 432.70 415.77 16.70 o -2 5 0 1708.63 1690.43 49.58 o -1 5 0 229.57 227.98 8.67 o 0 5 0 533.15 526.03 12.35 o 1 5 0 440.88 420.39 12.06 o 2 5 0 151.22 139.70 9.03 o 3 5 0 1090.63 1107.62 25.73 o 4 5 0 640.05 653.00 20.81 o 5 5 0 586.44 586.85 24.50 o 6 5 0 64.14 54.73 19.09 o -4 6 0 480.10 517.89 32.57 o -3 6 0 127.39 125.96 11.87 o -2 6 0 208.29 203.02 12.29 o -1 6 0 59.25 67.22 10.09 o 0 6 0 11.13 9.84 4.82 o 1 6 0 1872.62 1929.63 38.70 o 2 6 0 1445.22 1469.29 32.74 o 3 6 0 165.38 168.33 8.16 o 4 6 0 19.71 35.73 7.04 o 5 6 0 1.67 6.42 13.14 o 6 6 0 13.26 24.02 23.00 o -4 7 0 22.12 36.53 8.56 o -3 7 0 752.46 772.29 36.68 o -2 7 0 112.60 113.42 8.21 o -1 7 0 589.68 582.01 21.41 o 0 7 0 851.88 852.29 28.00 o 1 7 0 5.03 9.03 4.47 o 2 7 0 530.51 544.34 16.43 o 3 7 0 866.22 928.26 25.21 o 4 7 0 18.49 18.39 10.47 o 5 7 0 25.59 31.80 11.35 o 6 7 0 353.71 366.74 77.58 o -3 8 0 5.43 25.20 12.04 o -2 8 0 431.99 453.08 23.03 o -1 8 0 126.12 127.77 10.22 o 0 8 0 273.22 272.53 17.39 o 1 8 0 386.93 370.19 16.29 o 2 8 0 578.96 631.04 20.65 o 3 8 0 1.22 2.77 7.40 o 4 8 0 36.46 27.80 9.73 o 5 8 0 217.49 254.46 19.31 o -3 9 0 125.41 113.76 14.78 o -2 9 0 421.23 404.82 19.11 o -1 9 0 420.44 418.32 16.20 o 0 9 0 1941.87 2058.29 91.74 o 1 9 0 2.56 7.96 6.90 o 2 9 0 22.11 15.62 6.66 o 3 9 0 346.88 284.52 16.83 o 4 9 0 25.49 24.63 11.36 o 5 9 0 115.29 115.69 15.18 o -2 10 0 4.04 0.00 10.69 o -1 10 0 64.48 58.80 9.32 o 0 10 0 364.02 361.86 29.08 o 1 10 0 51.45 41.52 10.36 o 2 10 0 237.12 214.98 20.14 o 3 10 0 121.04 126.66 12.32 o 4 10 0 255.90 191.35 28.99 o -1 11 0 583.34 558.16 26.90 o 0 11 0 7.50 12.20 9.82 o 1 11 0 1.10 4.26 13.67 o 2 11 0 83.39 99.28 13.78 o 3 11 0 1.97 19.42 15.77 o -3 -11 1 46.42 48.23 16.19 o -2 -11 1 11.66 15.08 11.53 o -1 -11 1 2.16 0.57 12.58 o 0 -11 1 72.47 54.44 16.59 o 1 -11 1 7.00 5.67 11.58 o -4 -10 1 12.07 27.35 10.57 o -3 -10 1 29.35 33.15 10.87 o -2 -10 1 283.56 294.52 19.04 o -1 -10 1 308.77 319.18 21.81 o 0 -10 1 62.66 58.30 11.00 o 1 -10 1 64.82 73.75 8.01 o 2 -10 1 0.43 0.00 21.09 o -5 -9 1 96.38 93.86 13.54 o -4 -9 1 84.36 74.83 11.93 o -3 -9 1 269.12 236.29 20.32 o -2 -9 1 157.55 176.05 11.65 o -1 -9 1 18.39 17.83 10.77 o 0 -9 1 382.59 373.98 17.43 o 1 -9 1 353.96 341.91 18.71 o 2 -9 1 463.20 453.47 22.90 o 3 -9 1 180.73 135.74 22.79 o -5 -8 1 51.29 71.48 15.58 o -4 -8 1 54.43 57.89 8.84 o -3 -8 1 399.80 437.36 21.82 o -2 -8 1 742.83 753.14 20.72 o -1 -8 1 260.60 244.62 15.16 o 0 -8 1 437.77 403.60 19.97 o 1 -8 1 62.62 60.24 8.47 o 2 -8 1 51.34 49.92 6.81 o 3 -8 1 338.91 354.54 18.49 o -6 -7 1 28.58 43.86 24.12 o -5 -7 1 112.97 91.55 12.16 o -4 -7 1 609.17 647.39 20.48 o -3 -7 1 193.98 198.14 12.80 o -2 -7 1 928.22 1009.74 24.09 o -1 -7 1 155.66 150.03 9.34 o 0 -7 1 294.17 271.26 12.78 o 1 -7 1 135.52 119.34 8.28 o 2 -7 1 1383.81 1375.23 54.71 o 3 -7 1 525.10 559.68 33.96 o 4 -7 1 16.91 13.98 11.75 o -6 -6 1 270.51 230.95 22.14 o -5 -6 1 52.59 63.51 13.62 o -4 -6 1 680.02 703.73 25.86 o -3 -6 1 22.08 24.70 6.83 o -2 -6 1 1474.12 1581.79 37.66 o -1 -6 1 703.77 619.05 15.19 o 0 -6 1 2321.93 2407.39 68.76 o 1 -6 1 59.94 57.10 5.45 o 2 -6 1 477.95 458.86 22.15 o 3 -6 1 54.42 40.20 7.15 o 4 -6 1 104.61 58.13 16.87 o -6 -5 1 165.90 172.91 17.68 o -5 -5 1 159.93 210.01 18.65 o -4 -5 1 379.09 363.50 15.44 o -3 -5 1 453.47 483.78 13.60 o -2 -5 1 39.54 56.05 5.16 o -1 -5 1 3530.79 3755.37 81.03 o 0 -5 1 341.39 337.44 10.50 o 1 -5 1 505.60 473.92 33.26 o 2 -5 1 501.90 518.82 23.83 o 3 -5 1 417.87 384.32 16.97 o 4 -5 1 383.89 397.58 28.67 o 5 -5 1 2.98 22.95 10.80 o -6 -4 1 6.23 2.68 12.93 o -5 -4 1 33.03 29.39 13.23 o -4 -4 1 29.61 58.05 13.74 o -3 -4 1 154.60 152.03 7.16 o -2 -4 1 47.47 63.21 4.57 o -1 -4 1 8422.45 8507.27 164.77 o 0 -4 1 3817.04 3663.76 92.93 o 1 -4 1 113.04 119.63 6.23 o 2 -4 1 52.79 58.92 5.49 o 3 -4 1 50.98 49.99 8.86 o 4 -4 1 14.53 0.00 9.05 o 5 -4 1 135.19 113.88 14.81 o -6 -3 1 31.92 64.20 14.01 o -5 -3 1 32.69 49.44 10.08 o -4 -3 1 663.33 673.98 20.74 o -3 -3 1 243.15 224.74 6.97 o -2 -3 1 4444.22 4374.25 87.15 o -1 -3 1 3159.00 3067.43 64.78 o 0 -3 1 364.48 294.43 8.65 o 1 -3 1 773.90 735.93 24.99 o 3 -3 1 998.80 1038.13 39.27 o 4 -3 1 927.30 996.73 51.18 o 5 -3 1 244.15 298.95 22.77 o -6 -2 1 88.02 105.17 20.30 o -5 -2 1 1.55 6.79 13.36 o -4 -2 1 74.74 69.88 16.81 o -3 -2 1 11.57 10.25 5.81 o -2 -2 1 2630.57 2465.64 45.85 o -1 -2 1 3026.98 3034.42 62.60 o 0 -2 1 3623.84 3462.24 91.23 o 1 -2 1 1630.35 1387.74 56.18 o 2 -2 1 1014.99 1086.98 42.14 o 3 -2 1 1924.64 1959.48 114.81 o 4 -2 1 615.46 640.43 26.17 o 5 -2 1 403.12 383.15 25.86 o 6 -2 1 3.87 0.00 19.83 o -6 -1 1 3.07 0.00 10.65 o -5 -1 1 8.44 0.00 12.57 o -4 -1 1 329.65 345.84 13.99 o -3 -1 1 2599.96 2451.57 65.72 o -2 -1 1 397.93 394.28 9.09 o -1 -1 1 22.44 21.59 1.71 o 1 -1 1 1228.77 1029.42 23.30 o 2 -1 1 217.48 241.98 12.98 o 3 -1 1 2232.44 2132.16 80.51 o 4 -1 1 376.94 376.73 13.74 o 5 -1 1 140.29 150.78 14.56 o 6 -1 1 214.66 155.39 18.54 o -6 0 1 38.81 34.78 13.88 o -5 0 1 902.33 1002.87 34.18 o -4 0 1 802.11 803.52 33.16 o -3 0 1 2827.06 2892.67 59.60 o -2 0 1 2757.12 2674.39 90.81 o -1 0 1 85.03 89.47 3.37 o 1 0 1 619.58 526.27 91.41 o 2 0 1 7314.43 7103.95 199.57 o 3 0 1 12.48 0.00 11.53 o 4 0 1 226.65 210.48 12.60 o 5 0 1 147.84 168.05 11.64 o 6 0 1 20.84 15.88 15.00 o -6 1 1 0.80 0.00 15.47 o -5 1 1 160.11 168.76 15.86 o -4 1 1 1943.22 2000.57 49.75 o -3 1 1 805.11 786.79 19.72 o -2 1 1 2813.12 2682.61 110.08 o -1 1 1 4996.42 4968.83 182.84 o 1 1 1 2352.53 2071.98 108.72 o 2 1 1 5886.14 5536.67 144.62 o 3 1 1 186.71 178.72 7.92 o 4 1 1 492.42 474.57 22.89 o 5 1 1 231.66 265.28 22.59 o 6 1 1 40.56 52.86 13.84 o -6 2 1 361.91 387.85 36.31 o -5 2 1 281.33 287.37 40.83 o -4 2 1 56.34 63.48 7.74 o -3 2 1 335.97 342.72 11.51 o -2 2 1 478.98 426.27 24.45 o -1 2 1 521.47 515.15 10.67 o 0 2 1 1182.24 1125.00 26.78 o 1 2 1 17112.46 18030.97 307.05 o 2 2 1 993.29 965.45 22.11 o 3 2 1 218.69 206.71 8.48 o 4 2 1 183.10 170.19 10.23 o 5 2 1 74.42 86.35 14.50 o 6 2 1 34.21 48.99 16.55 o -5 3 1 111.16 91.75 15.35 o -4 3 1 805.59 819.53 36.25 o -3 3 1 800.14 812.22 56.84 o -2 3 1 249.93 270.35 20.22 o -1 3 1 4413.12 4121.84 79.54 o 0 3 1 614.44 560.35 13.08 o 1 3 1 7362.93 7784.24 133.32 o 2 3 1 481.10 474.44 10.81 o 3 3 1 4027.61 4208.21 80.14 o 4 3 1 947.65 896.80 36.91 o 5 3 1 27.08 25.93 11.57 o 6 3 1 280.98 266.76 21.01 o -5 4 1 298.16 272.40 17.85 o -4 4 1 215.74 212.69 9.78 o -3 4 1 92.26 77.96 8.36 o -2 4 1 378.72 358.76 13.14 o -1 4 1 222.50 186.64 6.36 o 0 4 1 2693.28 2648.35 63.44 o 1 4 1 46.18 38.18 8.87 o 2 4 1 1957.95 2008.43 36.89 o 3 4 1 46.76 48.31 5.75 o 4 4 1 1680.03 1831.74 44.55 o 5 4 1 169.57 155.72 21.12 o 6 4 1 582.55 607.47 26.43 o -5 5 1 230.23 225.03 18.72 o -4 5 1 313.33 298.32 14.23 o -3 5 1 515.00 554.84 25.80 o -2 5 1 1699.97 1646.72 70.79 o -1 5 1 399.31 357.08 9.81 o 0 5 1 426.52 349.87 10.56 o 1 5 1 155.01 172.93 6.04 o 2 5 1 2784.34 3004.70 53.63 o 3 5 1 3.45 1.64 6.87 o 4 5 1 1532.16 1657.85 46.71 o 5 5 1 36.31 31.94 9.51 o 6 5 1 20.46 12.88 15.73 o -4 6 1 372.00 385.57 24.69 o -3 6 1 561.14 535.93 33.24 o -2 6 1 121.25 118.93 12.34 o -1 6 1 1786.59 1785.58 43.04 o 0 6 1 1714.22 1672.75 43.80 o 1 6 1 150.41 167.67 6.20 o 2 6 1 10.62 18.57 5.97 o 3 6 1 1154.68 1225.75 28.62 o 4 6 1 4.68 0.00 14.63 o 5 6 1 99.92 91.01 19.24 o 6 6 1 172.55 142.72 22.33 o -4 7 1 136.80 124.90 13.93 o -3 7 1 692.44 717.17 29.74 o -2 7 1 860.57 855.63 44.39 o -1 7 1 975.79 966.58 31.90 o 0 7 1 233.21 239.08 9.16 o 1 7 1 54.28 59.43 7.52 o 2 7 1 500.25 522.27 14.01 o 3 7 1 319.43 361.98 18.92 o 4 7 1 443.96 435.91 26.18 o 5 7 1 298.20 299.43 14.61 o 6 7 1 18.89 15.61 21.35 o -3 8 1 130.73 138.70 13.84 o -2 8 1 16.46 0.00 7.69 o -1 8 1 196.96 186.07 10.11 o 0 8 1 35.25 41.41 5.11 o 1 8 1 753.99 724.32 29.03 o 2 8 1 263.34 297.82 13.56 o 3 8 1 351.68 342.52 14.73 o 4 8 1 0.64 1.47 9.54 o 5 8 1 335.29 328.52 17.24 o -3 9 1 442.94 426.76 29.80 o -2 9 1 881.61 918.00 37.48 o -1 9 1 37.93 37.12 6.73 o 0 9 1 87.32 84.87 8.23 o 1 9 1 44.01 35.80 7.90 o 2 9 1 137.97 138.81 12.19 o 3 9 1 90.66 77.66 10.95 o 4 9 1 331.72 376.50 19.85 o 5 9 1 6.04 10.82 12.16 o -2 10 1 44.89 37.53 10.08 o -1 10 1 121.84 139.18 16.49 o 0 10 1 38.15 32.96 9.52 o 1 10 1 466.15 479.42 23.01 o 2 10 1 307.87 317.96 13.49 o 3 10 1 50.42 41.74 12.23 o 4 10 1 100.93 72.09 13.22 o -1 11 1 209.01 172.97 12.50 o 0 11 1 145.30 149.62 12.39 o 1 11 1 763.60 817.56 46.33 o 2 11 1 186.65 175.85 17.37 o 3 11 1 135.56 114.00 15.72 o -3 -11 2 1.22 22.78 19.01 o -2 -11 2 262.61 251.59 17.47 o -1 -11 2 19.09 15.06 14.90 o 0 -11 2 198.69 188.85 12.89 o -4 -10 2 83.84 63.41 13.67 o -3 -10 2 0.50 0.00 13.27 o -2 -10 2 151.71 141.80 14.00 o -1 -10 2 161.31 138.66 14.76 o 0 -10 2 184.07 174.41 11.57 o 1 -10 2 115.86 89.78 17.62 o 2 -10 2 303.20 313.54 24.32 o -5 -9 2 1.73 0.00 14.28 o -4 -9 2 3.97 7.55 12.18 o -3 -9 2 326.61 284.72 14.32 o -2 -9 2 291.37 269.09 14.18 o -1 -9 2 28.60 44.03 9.14 o 0 -9 2 455.44 528.57 23.48 o 1 -9 2 257.85 274.21 14.56 o 2 -9 2 17.13 14.12 6.73 o 3 -9 2 480.59 461.84 24.73 o -5 -8 2 0.78 0.00 11.55 o -4 -8 2 46.13 31.61 11.64 o -3 -8 2 54.40 54.13 9.46 o -2 -8 2 455.52 468.94 15.06 o -1 -8 2 1399.62 1480.87 48.78 o 0 -8 2 255.71 253.45 11.71 o 1 -8 2 1.29 0.00 7.79 o 2 -8 2 106.26 100.44 9.18 o 3 -8 2 30.65 20.68 13.73 o -5 -7 2 5.47 21.31 11.85 o -4 -7 2 397.08 380.50 16.00 o -3 -7 2 3.20 1.39 7.15 o -2 -7 2 1523.20 1614.93 39.74 o -1 -7 2 846.12 857.89 25.05 o 0 -7 2 173.30 166.40 9.75 o 1 -7 2 73.56 63.89 7.40 o 2 -7 2 546.40 563.45 20.29 o 3 -7 2 341.75 403.90 24.51 o 4 -7 2 100.83 94.64 13.46 o -6 -6 2 11.37 36.94 17.85 o -5 -6 2 97.42 81.37 17.29 o -4 -6 2 45.31 45.28 17.39 o -3 -6 2 569.10 591.67 15.39 o -2 -6 2 2866.86 3066.73 74.21 o -1 -6 2 186.12 174.00 8.35 o 0 -6 2 942.76 1024.26 31.94 o 1 -6 2 431.01 429.42 13.97 o 2 -6 2 471.58 436.42 23.80 o 3 -6 2 79.66 80.53 9.73 o 4 -6 2 1256.96 1351.68 59.33 o -6 -5 2 14.91 0.00 15.99 o -5 -5 2 38.72 51.68 22.20 o -4 -5 2 1188.22 1265.16 37.18 o -3 -5 2 627.14 593.01 19.47 o -2 -5 2 567.05 582.75 14.98 o -1 -5 2 462.13 503.99 19.59 o 0 -5 2 165.54 190.39 10.98 o 1 -5 2 504.11 505.18 17.59 o 2 -5 2 844.96 799.72 32.94 o 3 -5 2 1999.17 2028.86 95.60 o 4 -5 2 77.73 70.64 11.67 o 5 -5 2 86.93 90.70 11.96 o -6 -4 2 1.25 0.00 12.30 o -5 -4 2 1846.21 1885.46 58.32 o -4 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