#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:24:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181016 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/96/2209671.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_2209671_Fobs loop_ _publ_author_name 'da Silva, Luiz Everson' 'Joussef, Antonio Carlos' 'Foro, Sabine' 'Schmidt, Boris' _publ_section_title ; N-(5,7-Dibromo-8-quinolyl)-3,5-difluorobenzenesulfonamide ; _journal_coeditor_code TK2045 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2630 _journal_page_last o2631 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.560 _cell_angle_gamma 90.000 _cell_length_a 9.7580 _cell_length_b 24.0910 _cell_length_c 9.8510 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8379 _cod_data_source_file tk2045Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LD927 (LE69) P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 34.98 46.77 6.00 o 4 0 0 24916.26 22602.24 165.69 o 6 0 0 551.98 623.00 18.59 o 8 0 0 50.61 27.78 33.98 o 10 0 0 2320.87 2759.85 79.75 o 1 1 0 207.66 197.15 5.20 o 2 1 0 80.61 62.36 5.40 o 3 1 0 1668.78 1425.49 31.98 o 4 1 0 5471.71 4868.91 69.76 o 5 1 0 1084.70 1129.28 31.98 o 6 1 0 181.96 157.90 12.19 o 7 1 0 452.09 478.50 18.79 o 8 1 0 270.25 233.85 17.79 o 9 1 0 1.64 30.78 13.59 o 10 1 0 110.18 153.10 20.39 o 11 1 0 187.65 276.02 17.19 o 0 2 0 5845.52 6282.41 37.78 o 1 2 0 562.56 558.89 22.59 o 2 2 0 11.72 55.56 5.20 o 3 2 0 12203.48 11159.91 90.94 o 4 2 0 260.19 179.09 8.99 o 5 2 0 5006.57 4761.77 79.75 o 6 2 0 65.19 61.36 10.19 o 7 2 0 2928.66 2764.44 82.15 o 8 2 0 261.58 227.86 17.39 o 9 2 0 20.96 3.40 26.58 o 10 2 0 368.45 362.17 23.19 o 11 2 0 83.86 113.73 14.79 o 1 3 0 407.16 434.82 50.57 o 2 3 0 20240.17 18319.36 106.93 o 3 3 0 4006.13 3614.10 50.37 o 4 3 0 10795.18 10062.41 101.54 o 5 3 0 24.47 23.78 7.60 o 6 3 0 7794.21 7067.31 114.13 o 7 3 0 392.81 364.77 18.19 o 8 3 0 5244.76 4954.65 125.52 o 9 3 0 9.41 -22.79 26.18 o 10 3 0 292.25 350.98 22.79 o 11 3 0 382.05 433.52 21.99 o 0 4 0 14752.31 16428.36 89.54 o 1 4 0 256.86 285.65 31.18 o 2 4 0 2670.16 2405.07 37.18 o 3 4 0 4548.48 4263.09 56.56 o 4 4 0 0.56 20.79 6.60 o 5 4 0 77.16 79.95 7.80 o 6 4 0 987.94 986.37 29.38 o 7 4 0 117.87 107.33 11.39 o 8 4 0 126.38 125.52 17.19 o 9 4 0 33.85 38.78 12.99 o 10 4 0 219.84 260.43 18.99 o 11 4 0 41.95 47.97 14.39 o 1 5 0 7779.74 8888.07 684.07 o 2 5 0 4896.25 4577.89 53.17 o 3 5 0 2924.00 2770.84 47.37 o 4 5 0 6427.73 5756.14 78.95 o 5 5 0 162.05 155.70 10.79 o 6 5 0 7529.66 6810.07 114.13 o 7 5 0 888.87 891.03 25.58 o 8 5 0 5870.60 5582.85 132.32 o 9 5 0 5.41 12.79 28.78 o 10 5 0 0.00 -21.79 24.78 o 11 5 0 261.91 340.98 18.59 o 0 6 0 172.63 164.90 6.80 o 1 6 0 18598.03 20850.04 1532.93 o 2 6 0 13275.57 12467.68 97.34 o 3 6 0 925.18 720.54 20.99 o 4 6 0 655.30 670.37 20.19 o 5 6 0 8078.89 8051.48 111.73 o 6 6 0 212.34 224.26 12.99 o 7 6 0 1501.31 1437.49 42.97 o 8 6 0 1318.40 1250.61 37.78 o 9 6 0 39.73 57.16 12.79 o 10 6 0 62.50 79.15 15.19 o 11 6 0 65.36 76.35 13.39 o 1 7 0 27.42 83.15 6.00 o 2 7 0 1970.86 1961.75 39.77 o 3 7 0 6208.79 6019.58 76.55 o 4 7 0 697.07 663.18 18.39 o 5 7 0 177.92 230.25 11.99 o 6 7 0 260.48 318.60 15.39 o 7 7 0 1095.69 1038.14 31.78 o 8 7 0 250.52 261.23 17.59 o 9 7 0 318.73 293.41 18.99 o 10 7 0 11.63 20.79 14.99 o 11 7 0 198.29 254.24 17.19 o 0 8 0 61799.70 67471.34 303.21 o 1 8 0 611.02 563.04 17.59 o 2 8 0 28177.97 27878.69 174.09 o 3 8 0 40.80 24.58 5.80 o 4 8 0 4485.06 4108.79 74.35 o 5 8 0 308.55 311.40 12.79 o 6 8 0 639.03 647.19 20.19 o 7 8 0 670.38 641.59 22.79 o 8 8 0 670.36 681.17 23.78 o 9 8 0 356.91 310.80 18.79 o 10 8 0 1391.57 1470.07 43.57 o 11 8 0 43.71 80.15 11.99 o 1 9 0 1164.44 1114.29 32.38 o 2 9 0 3270.07 3705.65 60.36 o 3 9 0 685.08 560.64 17.39 o 4 9 0 1479.89 1556.21 41.57 o 5 9 0 124.50 130.52 11.79 o 6 9 0 18.68 40.37 10.59 o 7 9 0 1016.12 992.97 31.38 o 8 9 0 17.09 8.99 11.99 o 9 9 0 92.63 112.33 15.59 o 10 9 0 212.70 294.61 19.79 o 0 10 0 19615.00 21225.51 155.30 o 1 10 0 10682.77 11737.94 110.93 o 2 10 0 2495.04 2424.66 51.77 o 3 10 0 1420.90 1366.93 37.18 o 4 10 0 821.06 785.10 24.78 o 5 10 0 4690.20 4405.60 92.54 o 6 10 0 2.09 6.80 20.19 o 7 10 0 853.07 736.93 24.38 o 8 10 0 39.15 58.16 15.39 o 9 10 0 2.20 -24.78 27.78 o 10 10 0 300.74 291.21 21.99 o 1 11 0 3.59 11.59 13.59 o 2 11 0 17986.21 19446.45 162.70 o 3 11 0 636.82 523.87 15.99 o 4 11 0 6626.31 6354.16 103.73 o 5 11 0 13.66 7.80 19.59 o 6 11 0 10795.96 10330.84 163.70 o 7 11 0 486.28 558.84 22.39 o 8 11 0 1022.36 959.39 30.98 o 9 11 0 452.00 453.31 21.39 o 10 11 0 306.52 413.74 20.99 o 0 12 0 466.06 471.30 14.19 o 1 12 0 2993.89 3086.24 62.16 o 2 12 0 90.87 110.33 10.39 o 3 12 0 845.66 841.87 25.18 o 4 12 0 234.89 277.62 13.99 o 5 12 0 316.64 325.39 14.79 o 6 12 0 413.81 437.92 20.19 o 7 12 0 94.08 145.11 14.59 o 8 12 0 254.94 243.25 18.79 o 9 12 0 13.36 -14.99 23.78 o 10 12 0 18.13 14.99 12.39 o 1 13 0 6190.17 6203.66 94.54 o 2 13 0 7555.71 7778.46 110.53 o 3 13 0 1175.09 1124.89 31.98 o 4 13 0 2386.40 2348.91 70.76 o 5 13 0 182.27 185.08 13.59 o 6 13 0 2611.83 2686.09 76.95 o 7 13 0 10.76 -8.99 26.78 o 8 13 0 1386.75 1437.09 43.57 o 9 13 0 582.25 597.42 26.18 o 10 13 0 6.97 20.79 20.79 o 0 14 0 1660.80 1611.18 46.57 o 1 14 0 135.83 144.51 10.59 o 2 14 0 10297.82 10179.13 131.52 o 3 14 0 37.61 47.17 8.99 o 4 14 0 301.15 316.80 14.59 o 5 14 0 85.57 121.12 12.19 o 6 14 0 29.02 8.39 27.78 o 7 14 0 0.02 18.39 27.38 o 8 14 0 235.36 222.46 18.59 o 9 14 0 29.11 -22.39 30.78 o 10 14 0 16.97 -8.39 22.99 o 1 15 0 1555.31 1721.91 49.37 o 2 15 0 1.57 1.80 21.79 o 3 15 0 818.53 827.47 23.98 o 4 15 0 94.70 113.13 13.59 o 5 15 0 4.33 7.80 25.78 o 6 15 0 4.45 11.59 11.59 o 7 15 0 1789.34 1741.69 52.57 o 8 15 0 547.37 545.65 24.18 o 9 15 0 41.85 5.40 29.18 o 0 16 0 18135.38 19878.17 204.67 o 1 16 0 2047.71 2193.81 59.16 o 2 16 0 3751.40 3759.21 90.74 o 3 16 0 649.84 627.00 19.79 o 4 16 0 245.27 234.85 14.59 o 5 16 0 366.31 314.80 19.19 o 6 16 0 629.48 657.98 23.98 o 7 16 0 99.09 120.92 15.59 o 8 16 0 150.87 205.47 17.59 o 9 16 0 256.39 218.46 17.39 o 1 17 0 10.51 -6.40 23.19 o 2 17 0 90.04 121.92 12.79 o 3 17 0 33.42 11.99 21.59 o 4 17 0 1288.06 1275.19 36.78 o 5 17 0 245.15 238.45 17.19 o 6 17 0 149.03 147.31 18.39 o 7 17 0 481.31 526.07 24.38 o 8 17 0 23.72 25.18 11.19 o 9 17 0 167.64 158.50 18.19 o 0 18 0 12120.58 13060.90 180.49 o 1 18 0 363.08 406.34 18.59 o 2 18 0 1.38 4.60 9.39 o 3 18 0 215.57 232.85 15.59 o 4 18 0 187.90 214.06 16.59 o 5 18 0 3429.73 3353.87 92.34 o 6 18 0 119.09 157.30 18.59 o 7 18 0 309.54 308.80 20.79 o 8 18 0 0.48 -5.20 23.78 o 1 19 0 1099.45 998.37 27.78 o 2 19 0 1216.46 1370.13 41.77 o 3 19 0 138.10 179.09 13.39 o 4 19 0 1530.79 1465.67 43.57 o 5 19 0 427.56 421.13 21.19 o 6 19 0 1814.62 1755.68 51.77 o 7 19 0 0.06 -8.59 25.58 o 8 19 0 390.36 367.97 19.59 o 0 20 0 653.22 704.75 23.78 o 1 20 0 1308.89 1223.42 37.78 o 2 20 0 913.90 835.27 24.18 o 3 20 0 289.45 314.00 16.79 o 4 20 0 14.89 23.19 11.59 o 5 20 0 37.44 60.56 15.19 o 6 20 0 27.58 38.38 14.79 o 7 20 0 38.79 13.19 26.58 o 8 20 0 7.91 15.39 24.18 o 1 21 0 764.61 757.72 25.38 o 2 21 0 599.41 637.40 22.99 o 3 21 0 78.49 83.55 14.39 o 4 21 0 194.44 200.27 17.39 o 5 21 0 23.04 11.79 26.58 o 6 21 0 300.74 329.79 19.59 o 7 21 0 5.49 26.98 9.79 o 0 22 0 400.35 292.81 17.19 o 1 22 0 61.66 66.76 14.59 o 2 22 0 624.26 569.24 23.39 o 3 22 0 1026.75 896.03 29.58 o 4 22 0 553.19 500.08 23.59 o 5 22 0 187.60 221.06 16.99 o 6 22 0 7.39 -2.60 20.79 o 7 22 0 101.63 124.12 13.39 o 1 23 0 312.98 408.14 20.39 o 2 23 0 608.82 616.41 26.38 o 3 23 0 304.27 348.78 19.79 o 4 23 0 50.04 54.17 13.59 o 5 23 0 63.66 42.57 13.19 o 6 23 0 17.23 -11.99 23.78 o 0 24 0 1282.34 1216.63 34.18 o 1 24 0 667.93 628.80 25.78 o 2 24 0 2779.38 2742.26 82.35 o 3 24 0 237.79 205.47 15.99 o 4 24 0 42.58 45.17 13.39 o 5 24 0 25.55 46.37 9.79 o 6 24 0 99.08 84.75 12.79 o 1 25 0 86.04 79.35 13.59 o 2 25 0 6.86 -7.99 24.18 o 3 25 0 169.79 175.29 15.79 o 4 25 0 364.30 283.02 16.99 o 5 25 0 0.27 0.00 21.79 o 0 26 0 1023.07 1031.34 30.38 o 1 26 0 411.44 355.77 17.79 o 2 26 0 56.44 69.76 12.39 o 3 26 0 0.57 -21.39 21.39 o 4 26 0 4.79 14.19 20.39 o 1 27 0 273.47 187.68 15.99 o 2 27 0 3.93 4.40 11.19 o 3 27 0 0.71 18.79 10.39 o 0 28 0 447.61 319.60 17.79 o 1 28 0 8.35 6.00 19.79 o 2 28 0 42.35 38.18 11.39 o -11 0 1 334.71 375.36 18.39 o -9 0 1 2512.87 2808.82 82.35 o -7 0 1 5567.28 5949.02 140.51 o -5 0 1 12382.53 12202.85 154.90 o -3 0 1 65815.51 57351.56 304.81 o -1 0 1 5903.70 4938.69 170.49 o 1 0 1 23135.04 22267.07 1339.95 o 3 0 1 4161.86 4107.19 54.97 o 5 0 1 2881.97 2874.37 60.96 o 7 0 1 5735.13 5257.46 110.33 o 9 0 1 2244.65 2314.53 74.15 o 11 0 1 843.91 997.37 30.98 o -11 1 1 55.83 70.76 11.79 o -10 1 1 184.40 273.23 21.59 o -9 1 1 2.36 -24.58 36.78 o -8 1 1 132.98 142.31 18.19 o -7 1 1 3.12 2.80 28.98 o -6 1 1 66.22 2.20 28.38 o -5 1 1 431.53 500.68 16.19 o -4 1 1 1771.52 1689.73 47.37 o -3 1 1 17149.58 15770.18 127.72 o -2 1 1 6111.98 5654.61 62.36 o -1 1 1 23453.69 20403.38 895.23 o 0 1 1 1858.07 1745.03 169.39 o 1 1 1 1235.91 1203.90 26.08 o 2 1 1 11268.42 10675.82 81.75 o 3 1 1 1814.58 1540.22 34.58 o 4 1 1 82.46 80.35 7.40 o 5 1 1 20.12 82.15 7.40 o 6 1 1 1168.84 1086.91 34.18 o 7 1 1 183.49 162.10 12.59 o 8 1 1 830.43 745.33 22.79 o 9 1 1 445.95 420.33 22.59 o 10 1 1 61.21 88.34 13.39 o 11 1 1 82.81 95.94 15.19 o -11 2 1 0.42 9.59 11.99 o -10 2 1 705.25 895.83 32.78 o -9 2 1 24.08 40.17 15.99 o -8 2 1 224.99 209.67 17.39 o -7 2 1 317.64 295.81 19.19 o -6 2 1 7668.27 7455.26 126.92 o -5 2 1 4091.54 3688.26 76.75 o -4 2 1 1543.33 1505.64 43.37 o -3 2 1 23995.93 21938.86 147.71 o -2 2 1 891.50 924.01 24.98 o -1 2 1 10.23 38.12 7.70 o 0 2 1 21943.44 21263.01 2103.26 o 1 2 1 28437.97 27049.85 1042.54 o 2 2 1 4338.23 3887.13 48.17 o 3 2 1 1200.73 1226.82 32.18 o 4 2 1 25353.85 23526.05 166.69 o 5 2 1 297.48 231.05 11.39 o 6 2 1 775.21 729.74 23.19 o 7 2 1 1058.79 875.44 25.58 o 8 2 1 354.90 343.78 17.99 o 9 2 1 474.90 409.74 22.39 o 10 2 1 39.19 50.17 13.19 o 11 2 1 150.16 193.48 14.99 o -11 3 1 286.83 324.59 19.19 o -10 3 1 117.68 109.53 18.19 o -9 3 1 1527.72 1799.66 50.97 o -8 3 1 148.21 172.29 16.99 o -7 3 1 7650.50 7551.20 148.11 o -6 3 1 2999.47 3246.14 82.95 o -5 3 1 4414.46 4452.57 82.55 o -4 3 1 1351.75 1168.46 32.38 o -3 3 1 2041.06 2110.46 41.97 o -2 3 1 9394.91 7512.43 67.56 o -1 3 1 6929.94 7660.52 1067.42 o 0 3 1 219.16 302.93 39.18 o 1 3 1 22329.12 22654.36 817.78 o 2 3 1 3738.61 3359.27 45.77 o 3 3 1 33340.59 31754.43 183.68 o 4 3 1 4885.59 4999.62 72.35 o 5 3 1 8679.39 8288.33 107.53 o 6 3 1 48.32 38.98 8.39 o 7 3 1 2092.91 1856.42 58.36 o 8 3 1 831.53 749.52 23.19 o 9 3 1 50.56 33.58 11.19 o 10 3 1 2.59 7.80 23.39 o 11 3 1 50.66 73.95 12.59 o -11 4 1 43.04 87.34 14.19 o -10 4 1 6.21 14.59 14.59 o -9 4 1 2495.38 2776.64 84.55 o -8 4 1 839.79 933.61 29.78 o -7 4 1 201.10 237.05 15.59 o -6 4 1 947.39 929.81 29.38 o -5 4 1 239.71 172.49 9.99 o -4 4 1 168.66 125.52 8.39 o -3 4 1 1143.75 1036.94 30.58 o -2 4 1 2500.74 2585.16 39.37 o -1 4 1 3038.96 3376.02 529.06 o 0 4 1 1635.39 1673.14 183.98 o 1 4 1 29048.78 30508.80 1025.05 o 2 4 1 2532.03 2613.14 42.37 o 3 4 1 16.63 7.80 14.79 o 4 4 1 104.99 137.91 8.19 o 5 4 1 8028.12 7184.04 102.14 o 6 4 1 84.18 148.31 10.39 o 7 4 1 48.48 30.78 10.99 o 8 4 1 408.87 307.80 18.19 o 9 4 1 44.24 11.19 30.78 o 10 4 1 0.25 -23.19 23.19 o 11 4 1 71.67 89.14 12.39 o -11 5 1 300.83 334.79 20.79 o -10 5 1 31.84 24.98 17.79 o -9 5 1 1011.45 1109.10 37.78 o -8 5 1 1733.96 1647.75 49.37 o -7 5 1 7457.59 6797.08 138.11 o -6 5 1 11.12 23.59 9.79 o -5 5 1 2317.32 1852.62 53.77 o -4 5 1 1809.32 1582.39 42.57 o -3 5 1 2616.86 2479.82 46.17 o -2 5 1 845.62 710.35 20.19 o -1 5 1 1565.04 1746.99 222.96 o 0 5 1 5651.36 6662.00 554.05 o 1 5 1 68507.90 69885.02 548.35 o 2 5 1 1268.48 1217.23 31.18 o 3 5 1 21590.26 20251.93 145.51 o 4 5 1 1798.31 1822.64 46.37 o 5 5 1 7212.44 6648.98 99.34 o 6 5 1 823.07 840.07 25.18 o 7 5 1 1295.16 1209.83 36.18 o 8 5 1 21.49 5.20 10.59 o 9 5 1 294.99 245.44 16.79 o 10 5 1 360.72 324.19 17.79 o 11 5 1 293.15 336.19 18.19 o -11 6 1 111.49 140.51 15.59 o -10 6 1 282.97 359.77 24.38 o -9 6 1 27.01 55.96 14.99 o -8 6 1 1698.00 1527.03 49.37 o -7 6 1 691.50 750.12 23.78 o -6 6 1 4219.57 3969.68 94.54 o -5 6 1 4011.97 3671.27 76.55 o -4 6 1 1448.23 1283.78 35.78 o -3 6 1 15418.26 15208.34 123.32 o -2 6 1 5305.99 5259.26 61.56 o -1 6 1 14269.09 16138.78 1990.14 o 0 6 1 9262.50 10393.57 804.79 o 1 6 1 2182.36 2582.64 71.95 o 2 6 1 3.85 -3.00 13.19 o 3 6 1 1189.00 1302.17 36.18 o 4 6 1 2247.66 2059.29 50.37 o 5 6 1 7617.12 7657.33 110.33 o 6 6 1 2554.49 2561.17 73.15 o 7 6 1 362.28 313.20 16.19 o 8 6 1 763.05 680.97 24.18 o 9 6 1 767.37 697.56 25.18 o 10 6 1 226.70 216.86 17.59 o 11 6 1 72.23 117.73 13.79 o -11 7 1 97.10 119.32 14.99 o -10 7 1 107.07 115.73 20.39 o -9 7 1 89.13 128.72 18.39 o -8 7 1 4.00 23.19 29.78 o -7 7 1 1.93 2.60 26.98 o -6 7 1 642.33 605.02 20.79 o -5 7 1 0.57 7.80 17.39 o -4 7 1 7391.94 6789.69 93.94 o -3 7 1 9288.70 9024.07 96.14 o -2 7 1 3176.69 2776.24 47.37 o -1 7 1 5259.73 4936.46 58.36 o 0 7 1 3161.97 3386.64 142.81 o 1 7 1 1740.95 1810.85 38.18 o 2 7 1 102.02 117.73 7.40 o 3 7 1 1412.06 1721.71 43.37 o 4 7 1 1023.69 1055.73 33.18 o 5 7 1 2892.02 2671.50 66.96 o 6 7 1 2758.55 2890.96 78.15 o 7 7 1 1166.78 1056.53 30.98 o 8 7 1 221.24 226.26 16.39 o 9 7 1 378.24 328.79 19.59 o 10 7 1 10.35 27.38 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