#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230618.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_2230618_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Shakuntala, K.' _publ_section_title ; Potassium N-bromo-4-chlorobenzenesulfonamidate monohydrate ; _journal_coeditor_code DS2118 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m962 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.947 _cell_angle_gamma 90.000 _cell_length_a 15.5960 _cell_length_b 10.1880 _cell_length_c 6.7649 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.8005 _[local]_cod_data_source_file ds2118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KC6 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 279.73 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 5075.56 5100.98 7.38 o 4 0 0 4013.11 3938.19 250.18 o 5 0 0 1683.63 2003.37 17.78 o 6 0 0 10798.13 11480.85 225.06 o 7 0 0 66.68 96.09 6.26 o 8 0 0 1215.18 1579.24 13.00 o 9 0 0 6292.16 7977.57 248.82 o 10 0 0 17823.15 23154.42 39.81 o 11 0 0 1784.33 2605.17 14.52 o 12 0 0 2983.40 3561.48 16.86 o 13 0 0 7157.74 9076.58 27.33 o 14 0 0 2698.91 3452.48 18.99 o 15 0 0 255.30 294.74 13.02 o 16 0 0 383.53 558.63 14.56 o 17 0 0 2036.29 2628.58 23.21 o 18 0 0 293.08 357.02 17.06 o 19 0 0 1218.74 1546.37 21.18 o 3 1 0 3772.57 3510.53 133.50 o 4 1 0 1042.74 1197.08 9.70 o 5 1 0 4172.93 4112.28 9.37 o 6 1 0 22.81 66.69 8.50 o 7 1 0 60.65 70.56 5.76 o 8 1 0 2604.52 2835.48 17.13 o 9 1 0 2341.32 2648.76 37.93 o 10 1 0 6.79 36.86 7.37 o 11 1 0 55.98 87.62 5.54 o 12 1 0 0.77 15.14 6.42 o 13 1 0 2041.00 2853.93 119.40 o 14 1 0 61.03 102.09 7.56 o 15 1 0 130.66 164.34 17.50 o 16 1 0 215.87 302.75 9.98 o 17 1 0 30.08 50.96 10.57 o 18 1 0 69.78 93.12 11.07 o 19 1 0 330.24 418.24 13.89 o 0 2 0 34872.14 40202.29 127.24 o 1 2 0 6.16 53.08 10.39 o 2 2 0 11399.32 12315.32 141.77 o 3 2 0 6689.29 7281.89 56.79 o 4 2 0 2476.62 2473.59 40.86 o 5 2 0 1.84 11.57 1.71 o 6 2 0 2304.50 2421.71 53.16 o 7 2 0 212.72 205.93 4.13 o 8 2 0 3683.95 3782.14 25.17 o 9 2 0 37.63 54.78 3.48 o 10 2 0 3136.73 3595.86 134.26 o 11 2 0 53.93 54.16 5.39 o 12 2 0 4886.14 6114.81 538.88 o 13 2 0 1999.01 2409.39 82.66 o 14 2 0 1658.65 2206.27 30.38 o 15 2 0 999.92 1153.41 26.58 o 16 2 0 20.40 47.48 16.72 o 17 2 0 101.31 116.16 20.19 o 18 2 0 234.18 298.67 9.86 o 1 3 0 7714.10 8404.05 52.07 o 2 3 0 7034.44 7070.67 116.00 o 3 3 0 16616.03 17228.33 434.99 o 4 3 0 5031.06 5184.60 53.09 o 5 3 0 3164.86 3174.00 15.16 o 6 3 0 1309.74 1357.94 8.27 o 7 3 0 4448.63 4465.12 55.16 o 8 3 0 4349.78 4479.89 37.66 o 9 3 0 7393.60 7617.17 151.65 o 10 3 0 129.58 106.42 8.00 o 11 3 0 385.59 428.88 18.17 o 12 3 0 551.36 615.68 26.18 o 13 3 0 5082.26 5767.88 217.83 o 14 3 0 1230.62 1439.17 28.49 o 15 3 0 916.27 1174.93 23.08 o 16 3 0 233.85 310.11 19.93 o 17 3 0 997.63 1177.21 33.03 o 18 3 0 760.67 963.79 24.04 o 0 4 0 1774.07 1936.43 15.32 o 1 4 0 22.71 73.07 4.46 o 2 4 0 3181.21 3436.51 23.47 o 3 4 0 8.71 26.73 3.93 o 4 4 0 1177.04 1382.08 31.21 o 5 4 0 309.56 360.59 5.89 o 6 4 0 45.34 64.49 2.57 o 7 4 0 704.66 871.71 12.51 o 8 4 0 1054.63 1157.27 22.18 o 9 4 0 321.41 360.15 13.10 o 10 4 0 746.78 779.98 58.56 o 11 4 0 407.25 322.72 30.73 o 12 4 0 457.45 425.37 26.05 o 13 4 0 7.24 11.35 7.40 o 14 4 0 116.53 92.68 7.40 o 15 4 0 1394.97 1699.00 23.41 o 16 4 0 322.98 415.34 11.06 o 17 4 0 1029.63 1137.90 41.95 o 18 4 0 16.26 11.56 12.58 o 1 5 0 7353.55 7925.94 51.51 o 2 5 0 24.16 49.30 4.79 o 3 5 0 1870.86 1815.49 54.72 o 4 5 0 1328.67 1682.02 72.00 o 5 5 0 7837.89 8199.02 129.05 o 6 5 0 841.03 884.30 48.88 o 7 5 0 3058.54 3096.37 21.26 o 8 5 0 781.00 802.85 11.25 o 9 5 0 1857.47 1693.48 108.38 o 10 5 0 600.65 631.88 19.62 o 11 5 0 392.20 422.73 11.23 o 12 5 0 1862.02 1945.22 114.20 o 13 5 0 84.65 113.80 6.00 o 14 5 0 18.36 57.70 13.55 o 15 5 0 2828.19 3383.55 79.97 o 16 5 0 240.66 283.22 9.49 o 17 5 0 1326.57 1438.80 16.53 o 0 6 0 3497.06 2706.40 438.00 o 1 6 0 754.19 681.39 62.45 o 2 6 0 1033.73 1059.55 15.63 o 3 6 0 232.48 298.61 10.54 o 4 6 0 6219.10 6831.05 10.88 o 5 6 0 177.75 243.41 14.27 o 6 6 0 1833.76 1853.25 139.39 o 7 6 0 264.89 315.07 9.88 o 8 6 0 596.49 688.77 67.50 o 9 6 0 69.76 88.12 3.79 o 10 6 0 2208.17 2318.86 9.72 o 11 6 0 15.98 13.51 4.69 o 12 6 0 827.30 955.03 32.54 o 13 6 0 161.18 205.03 7.56 o 14 6 0 649.64 762.31 28.53 o 15 6 0 3.06 25.47 8.68 o 16 6 0 227.45 292.27 13.80 o 1 7 0 24.92 39.31 4.31 o 2 7 0 167.91 154.35 11.90 o 3 7 0 58.81 47.63 3.71 o 4 7 0 2852.66 3077.54 153.62 o 5 7 0 5108.44 5278.78 184.00 o 6 7 0 2525.20 2713.23 14.86 o 7 7 0 1261.86 1366.10 12.78 o 8 7 0 427.47 507.95 11.44 o 9 7 0 157.71 235.21 11.00 o 10 7 0 353.85 370.65 10.89 o 11 7 0 234.03 258.32 10.96 o 12 7 0 9.38 29.76 11.26 o 13 7 0 318.60 347.39 12.63 o 14 7 0 482.44 575.87 14.23 o 15 7 0 1247.97 1494.57 19.31 o 16 7 0 45.01 81.16 14.46 o 0 8 0 3664.52 3771.23 15.13 o 1 8 0 529.94 563.51 5.66 o 2 8 0 7016.17 7313.74 140.58 o 3 8 0 71.95 77.97 4.55 o 4 8 0 1966.52 1946.34 24.12 o 5 8 0 400.74 450.43 8.83 o 6 8 0 602.86 633.56 10.95 o 7 8 0 487.60 550.81 10.29 o 8 8 0 2779.06 2959.28 17.40 o 9 8 0 92.57 106.34 10.01 o 10 8 0 913.90 978.20 14.33 o 11 8 0 94.52 102.27 11.17 o 12 8 0 964.75 862.10 13.75 o 13 8 0 523.78 523.30 13.13 o 14 8 0 844.34 851.66 16.22 o 1 9 0 1067.74 1212.00 45.67 o 2 9 0 1899.89 1969.63 15.66 o 3 9 0 2.75 2.80 4.87 o 4 9 0 54.09 58.49 8.51 o 5 9 0 97.73 113.11 9.07 o 6 9 0 0.40 0.13 9.30 o 7 9 0 264.39 249.19 11.17 o 8 9 0 57.72 106.29 11.57 o 9 9 0 709.12 846.13 14.81 o 10 9 0 96.85 106.71 11.07 o 11 9 0 1099.85 1183.38 17.18 o 12 9 0 458.91 428.96 15.01 o 13 9 0 50.62 25.55 13.90 o 0 10 0 811.25 829.32 11.01 o 1 10 0 1.65 4.69 5.74 o 2 10 0 2545.50 2735.02 64.77 o 3 10 0 123.84 121.26 9.98 o 4 10 0 304.36 310.05 10.70 o 5 10 0 56.83 60.64 10.07 o 6 10 0 58.48 59.18 10.04 o 7 10 0 327.88 331.30 12.19 o 8 10 0 863.80 944.30 14.55 o 9 10 0 1.69 16.30 11.43 o 10 10 0 480.42 502.65 14.09 o 11 10 0 61.94 95.28 13.89 o 1 11 0 977.98 1105.38 8.80 o 2 11 0 204.91 238.40 11.40 o 3 11 0 206.50 256.92 11.60 o 4 11 0 14.49 22.35 11.74 o 5 11 0 552.66 619.84 13.88 o 6 11 0 212.73 222.99 11.78 o 7 11 0 150.42 186.49 11.85 o 8 11 0 16.75 9.42 11.34 o 9 11 0 188.03 173.12 12.94 o 0 12 0 408.91 433.87 11.81 o 1 12 0 212.64 201.39 11.51 o 2 12 0 5.74 -3.22 11.83 o 3 12 0 8.61 7.74 11.47 o 4 12 0 1.37 5.32 12.85 o 5 12 0 8.17 11.32 13.45 o -19 1 1 10.08 31.06 11.59 o -18 1 1 2557.38 3216.40 39.91 o -17 1 1 15.37 48.11 10.68 o -16 1 1 3947.50 5261.16 41.78 o -15 1 1 3285.76 3744.28 15.30 o -14 1 1 24.02 88.27 43.91 o -13 1 1 1890.14 2306.18 79.17 o -12 1 1 2444.94 2873.18 277.81 o -11 1 1 1238.62 1129.22 61.52 o -10 1 1 109.79 823.60 5.80 o -9 1 1 5869.42 5345.15 96.69 o -8 1 1 4430.03 4384.15 73.29 o -7 1 1 7637.96 7788.69 55.72 o -6 1 1 16693.68 16572.47 429.61 o -5 1 1 23246.06 22889.78 838.12 o -4 1 1 13855.67 13304.89 87.23 o -3 1 1 20991.48 21030.33 597.58 o -2 1 1 21.43 33.84 3.54 o -1 1 1 2567.12 2667.21 15.58 o 0 1 1 687.09 898.16 26.00 o 1 1 1 1708.25 1682.27 24.76 o 2 1 1 6356.59 6484.20 45.79 o 3 1 1 235.25 296.20 9.52 o 4 1 1 5350.26 5103.42 17.53 o 5 1 1 17726.54 17000.96 117.42 o 6 1 1 4590.73 4846.08 120.47 o 7 1 1 8152.81 8096.58 14.54 o 8 1 1 1906.50 2007.47 153.87 o 9 1 1 16424.23 17831.40 594.61 o 10 1 1 306.97 341.09 30.56 o 11 1 1 4694.72 4762.44 181.26 o 12 1 1 3637.28 3919.13 227.99 o 13 1 1 316.23 319.51 21.89 o 14 1 1 944.07 1207.73 180.81 o 15 1 1 378.53 578.28 41.70 o 16 1 1 412.12 495.67 9.85 o 17 1 1 3342.56 4180.52 63.85 o 18 1 1 554.57 614.15 25.88 o -19 2 1 250.71 354.61 33.42 o -18 2 1 2026.49 2580.85 16.94 o -17 2 1 475.61 596.71 11.07 o -16 2 1 160.42 166.56 23.22 o -15 2 1 138.61 287.69 21.69 o -14 2 1 886.39 900.52 33.32 o -13 2 1 3149.34 2889.94 12.41 o -12 2 1 1071.24 793.35 28.08 o -11 2 1 14.56 107.97 6.06 o -10 2 1 620.44 597.12 37.50 o -9 2 1 6029.95 5786.85 17.22 o -8 2 1 6004.36 6103.38 76.10 o -7 2 1 561.90 522.21 3.02 o -6 2 1 4818.99 4555.46 49.24 o -5 2 1 29.83 78.32 5.93 o -4 2 1 2021.84 2003.82 11.06 o -3 2 1 15406.64 14780.31 160.74 o -2 2 1 4085.25 4089.60 61.87 o -1 2 1 196.55 212.52 1.81 o 0 2 1 16474.90 16597.36 1127.55 o 1 2 1 19294.91 18763.28 1225.85 o 2 2 1 2032.54 1892.38 6.58 o 3 2 1 353.33 392.13 5.21 o 4 2 1 18777.17 17174.75 25.86 o 5 2 1 361.00 380.54 36.42 o 6 2 1 66.05 81.16 2.74 o 7 2 1 1858.21 1812.71 77.46 o 8 2 1 3710.72 4079.22 253.08 o 9 2 1 240.92 293.60 28.72 o 10 2 1 3276.87 3616.82 325.59 o 11 2 1 96.51 137.10 38.90 o 12 2 1 1506.11 1790.08 227.47 o 13 2 1 20.67 54.56 7.77 o 14 2 1 4805.05 5194.12 476.62 o 15 2 1 342.13 407.78 75.58 o 16 2 1 66.43 102.78 9.79 o 17 2 1 88.79 187.31 12.23 o 18 2 1 825.51 916.29 55.86 o -18 3 1 1430.37 1691.65 187.01 o -17 3 1 524.37 577.91 11.44 o -16 3 1 107.37 151.43 8.44 o -15 3 1 120.31 134.60 24.94 o -14 3 1 569.48 439.90 12.07 o -13 3 1 381.02 344.43 54.97 o -12 3 1 247.43 238.36 6.64 o -11 3 1 17.14 79.01 5.03 o -10 3 1 77.60 164.75 13.19 o -9 3 1 469.08 456.59 16.44 o -8 3 1 2471.16 2347.07 26.17 o -7 3 1 3341.64 3207.28 16.10 o -6 3 1 152.06 126.69 4.82 o -5 3 1 26.92 35.25 3.97 o -4 3 1 1746.26 1491.63 71.80 o -3 3 1 9546.12 8798.21 70.01 o -2 3 1 278.49 321.12 4.63 o -1 3 1 1329.75 1261.36 23.68 o 0 3 1 468.65 485.51 15.86 o 1 3 1 2360.04 2412.06 23.84 o 2 3 1 9642.30 9191.10 127.30 o 3 3 1 7905.25 7433.87 23.79 o 4 3 1 606.50 666.60 9.17 o 5 3 1 32.17 40.46 2.73 o 6 3 1 69.11 150.33 3.91 o 7 3 1 707.98 704.33 24.92 o 8 3 1 1280.91 1199.31 18.26 o 9 3 1 3343.30 3522.31 261.62 o 10 3 1 2138.91 2160.80 165.74 o 11 3 1 98.98 99.68 16.14 o 12 3 1 4.70 29.64 15.86 o 13 3 1 163.96 262.26 7.12 o 14 3 1 18.24 51.28 7.83 o 15 3 1 159.06 226.75 11.33 o 16 3 1 142.64 167.03 25.28 o 17 3 1 224.50 338.53 54.91 o 18 3 1 55.78 89.71 11.52 o -18 4 1 1075.38 1245.80 147.91 o -17 4 1 325.93 318.70 69.44 o -16 4 1 42.44 54.75 9.15 o -15 4 1 191.74 306.04 28.24 o -14 4 1 458.28 413.85 42.07 o -13 4 1 3161.90 3042.40 103.62 o -12 4 1 4192.65 3849.70 121.45 o -11 4 1 1720.09 1884.87 31.82 o -10 4 1 6088.66 5889.48 127.04 o -9 4 1 4951.48 5201.51 113.48 o -8 4 1 4087.07 3648.43 202.13 o -7 4 1 684.31 685.27 28.81 o -6 4 1 3362.55 3321.44 33.65 o -5 4 1 1736.84 2038.54 98.96 o -4 4 1 3007.12 2699.55 85.66 o -3 4 1 18928.07 19005.03 295.65 o -2 4 1 4841.83 4600.60 43.14 o -1 4 1 447.25 426.39 13.16 o 0 4 1 8704.65 8646.35 30.02 o 1 4 1 2011.87 1775.77 35.26 o 2 4 1 6918.19 6615.81 138.17 o 3 4 1 474.92 595.80 16.19 o 4 4 1 16711.03 16626.52 108.08 o 5 4 1 304.88 330.83 33.71 o 6 4 1 2955.95 2891.32 42.70 o 7 4 1 1338.68 1403.62 61.86 o 8 4 1 5545.88 5450.92 23.03 o 9 4 1 40.70 290.39 24.24 o 10 4 1 5213.12 5131.68 188.53 o 11 4 1 1231.26 1613.18 62.72 o 12 4 1 3762.83 3443.71 210.58 o 13 4 1 312.15 319.97 6.91 o 14 4 1 2861.30 3029.41 276.21 o 15 4 1 96.59 116.01 8.07 o 16 4 1 175.87 196.68 26.33 o 17 4 1 321.83 386.56 41.87 o -17 5 1 59.37 64.58 13.83 o -16 5 1 228.74 225.11 79.33 o -15 5 1 221.67 235.46 7.91 o -14 5 1 37.01 80.18 7.45 o -13 5 1 8.77 50.05 5.31 o -12 5 1 1361.07 1241.85 64.11 o -11 5 1 57.68 113.58 9.49 o -10 5 1 254.52 251.05 5.26 o -9 5 1 2038.21 1997.97 19.28 o -8 5 1 834.49 798.04 9.75 o -7 5 1 27.26 40.94 4.18 o -6 5 1 8.73 33.96 6.21 o -5 5 1 2047.61 1896.86 25.51 o -4 5 1 4.39 3.49 1.38 o -3 5 1 116.54 126.67 3.61 o -2 5 1 341.16 400.55 17.20 o -1 5 1 2138.00 2334.55 14.12 o 0 5 1 2028.93 1873.46 21.79 o 1 5 1 4703.54 4747.38 43.33 o 2 5 1 265.17 267.61 4.15 o 3 5 1 69.52 95.65 2.91 o 4 5 1 1.70 5.62 2.79 o 5 5 1 659.59 632.84 14.41 o 6 5 1 327.62 317.57 2.94 o 7 5 1 272.34 313.26 15.04 o 8 5 1 943.06 915.76 9.06 o 9 5 1 286.64 256.61 29.04 o 10 5 1 1892.85 1747.92 163.34 o 11 5 1 138.03 191.17 41.77 o 12 5 1 737.27 766.90 11.90 o 13 5 1 1550.96 1596.66 59.77 o 14 5 1 128.03 113.95 15.41 o 15 5 1 53.40 73.38 21.71 o 16 5 1 0.79 12.14 12.26 o 17 5 1 92.55 77.34 10.15 o -17 6 1 17.38 19.14 11.76 o -16 6 1 158.59 116.54 11.51 o -15 6 1 285.53 258.25 8.20 o -14 6 1 3.64 2.38 6.62 o -13 6 1 153.92 292.51 49.61 o -12 6 1 10.10 44.66 9.64 o -11 6 1 5179.14 4816.56 39.03 o -10 6 1 6642.47 6169.74 128.35 o -9 6 1 36.45 39.60 7.30 o -8 6 1 1641.83 1593.94 11.87 o -7 6 1 198.82 467.55 9.10 o -6 6 1 1197.13 1116.91 7.95 o -5 6 1 1092.54 1204.75 35.72 o -4 6 1 2127.26 2003.54 51.70 o -3 6 1 81.61 61.19 2.84 o -2 6 1 122.56 111.97 2.63 o -1 6 1 13234.96 13487.51 61.44 o 0 6 1 6739.10 6901.02 27.67 o 1 6 1 134.61 135.65 2.73 o 2 6 1 6273.53 6322.19 9.45 o 3 6 1 3.67 8.13 3.11 o 4 6 1 933.62 945.78 14.53 o 5 6 1 376.04 404.27 14.99 o 6 6 1 6040.89 5571.37 203.43 o 7 6 1 702.00 857.13 9.76 o 8 6 1 163.28 163.56 7.82 o 9 6 1 1579.99 1747.47 13.00 o 10 6 1 1476.96 1921.73 14.60 o 11 6 1 965.51 1002.52 12.95 o 12 6 1 3372.86 3475.88 19.54 o 13 6 1 12.44 62.50 38.18 o 14 6 1 383.12 400.12 37.15 o 15 6 1 11.04 40.54 8.85 o 16 6 1 1270.59 1379.51 84.34 o -16 7 1 274.91 259.16 14.16 o -15 7 1 140.87 111.32 12.79 o -14 7 1 796.40 735.86 8.97 o -13 7 1 1149.84 1011.59 9.08 o -12 7 1 245.23 253.72 11.16 o -11 7 1 158.54 144.36 10.19 o -10 7 1 422.79 559.57 11.11 o -9 7 1 477.21 473.64 10.37 o -8 7 1 2692.84 2631.10 15.35 o -7 7 1 1346.32 1368.97 40.49 o -6 7 1 291.58 457.79 63.09 o -5 7 1 1773.95 1630.42 37.27 o -4 7 1 994.14 1022.86 54.10 o -3 7 1 1310.31 1246.64 35.09 o -2 7 1 1201.18 1130.31 36.21 o -1 7 1 2159.56 2034.08 112.79 o 0 7 1 129.77 184.01 5.00 o 1 7 1 1852.73 1836.76 9.26 o 2 7 1 16.56 23.68 4.03 o 3 7 1 2450.31 2541.28 69.54 o 4 7 1 25.17 45.35 9.80 o 5 7 1 2083.59 1975.22 50.05 o 6 7 1 229.41 237.50 41.41 o 7 7 1 1591.86 1622.51 13.60 o 8 7 1 0.92 15.17 8.53 o 9 7 1 3422.81 3187.22 18.38 o 10 7 1 2.46 1.20 10.63 o 11 7 1 960.09 1032.12 14.51 o 12 7 1 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