#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230845.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_2230845_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Shakuntala, K.' _publ_section_title ; Sodium N-bromo-2-chlorobenzenesulfonamidate sesquihydrate ; _journal_coeditor_code RZ2602 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m870 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.940 _cell_angle_gamma 90.000 _cell_length_a 11.2000 _cell_length_b 6.7280 _cell_length_c 28.3040 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file rz2602Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C3 C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.41 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 179.85 281.63 10.37 o 4 0 0 70399.83 70321.09 157.85 o 6 0 0 76.89 77.99 12.42 o 8 0 0 14599.05 14742.58 157.49 o 10 0 0 2486.24 2282.13 47.93 o 12 0 0 12700.25 12626.99 259.62 o 1 1 0 65.29 265.90 7.64 o 3 1 0 5858.33 6612.13 35.14 o 5 1 0 412.18 676.73 24.61 o 7 1 0 331.68 436.44 25.88 o 9 1 0 10938.99 11315.63 85.20 o 11 1 0 26.54 171.03 37.54 o 13 1 0 696.92 788.64 52.18 o 0 2 0 4891.28 10184.00 42.22 o 2 2 0 1382.83 2550.77 48.26 o 4 2 0 530.00 2354.14 21.66 o 6 2 0 460.81 486.27 25.77 o 8 2 0 3205.39 3237.31 40.53 o 10 2 0 1476.81 1388.21 48.97 o 12 2 0 535.91 588.88 52.50 o 1 3 0 16616.56 15751.60 119.07 o 3 3 0 47767.12 49529.79 411.56 o 5 3 0 11552.58 11797.39 63.83 o 7 3 0 14785.69 15323.99 79.92 o 9 3 0 12034.27 12984.91 143.56 o 11 3 0 340.90 348.62 44.37 o 0 4 0 14708.26 15899.16 60.11 o 2 4 0 5896.08 5824.33 33.55 o 4 4 0 1295.47 1428.56 33.81 o 6 4 0 7598.93 7894.68 62.54 o 8 4 0 294.77 263.19 33.16 o 10 4 0 953.65 965.46 90.58 o 12 4 0 1000.25 964.83 74.86 o 1 5 0 3151.99 3365.26 32.12 o 3 5 0 1231.02 1775.33 52.45 o 5 5 0 0.18 496.80 35.40 o 7 5 0 1491.55 1891.06 50.24 o 9 5 0 101.14 348.95 41.42 o 11 5 0 392.29 413.97 72.65 o 0 6 0 8600.19 10029.41 90.66 o 2 6 0 1954.81 2061.26 56.28 o 4 6 0 1812.61 2254.96 43.36 o 6 6 0 152.60 205.12 33.57 o 8 6 0 524.17 610.30 50.74 o 1 7 0 63.55 142.05 31.01 o 3 7 0 508.81 587.73 40.87 o 5 7 0 1843.67 2090.83 57.02 o 7 7 0 60.16 90.49 41.14 o 0 8 0 3281.40 3433.04 137.75 o 2 8 0 208.69 214.11 62.00 o 4 8 0 2084.76 2391.65 73.10 o -13 1 1 336.98 407.09 52.76 o -11 1 1 5917.84 5734.78 83.51 o -9 1 1 5008.61 4653.65 60.52 o -7 1 1 178.47 210.09 18.13 o -5 1 1 1464.17 1477.19 15.96 o -3 1 1 14834.27 14213.96 140.48 o -1 1 1 3883.17 3462.70 74.91 o 1 1 1 478.91 445.48 17.09 o 3 1 1 8204.04 8109.31 147.84 o 5 1 1 7694.37 8121.04 61.24 o 7 1 1 7858.58 7321.43 43.51 o 9 1 1 2895.74 2809.72 50.74 o 11 1 1 99.67 91.66 31.41 o 13 1 1 71.44 63.09 69.80 o -12 2 1 66.88 78.30 42.65 o -10 2 1 3440.06 3360.49 60.69 o -8 2 1 3348.86 3165.08 70.18 o -6 2 1 28577.74 28000.97 246.64 o -4 2 1 23185.68 22865.69 185.98 o -2 2 1 54053.64 52837.45 84.99 o 0 2 1 41822.55 36797.43 451.67 o 2 2 1 395.79 366.15 8.39 o 4 2 1 10411.55 10261.67 78.65 o 6 2 1 12357.81 12109.56 96.17 o 8 2 1 6575.34 6177.35 99.86 o 10 2 1 256.08 255.12 40.38 o 12 2 1 5065.43 4875.33 78.60 o -11 3 1 72.86 93.87 43.25 o -9 3 1 6712.63 6340.73 72.28 o -7 3 1 3728.99 3505.85 44.79 o -5 3 1 2125.77 1946.26 31.63 o -3 3 1 9261.09 8894.46 108.78 o -1 3 1 388.78 196.25 10.75 o 1 3 1 908.70 1092.73 17.40 o 3 3 1 38675.96 35162.05 233.51 o 5 3 1 1649.00 1401.84 22.73 o 7 3 1 7143.91 6681.17 131.05 o 9 3 1 275.69 308.61 36.32 o 11 3 1 960.96 928.16 68.55 o -12 4 1 52.82 58.70 73.29 o -10 4 1 1378.67 1297.57 51.59 o -8 4 1 3.38 23.97 32.88 o -6 4 1 48.37 67.28 27.76 o -4 4 1 507.78 525.49 28.16 o -2 4 1 12994.72 11728.36 154.89 o 0 4 1 718.17 794.86 22.19 o 2 4 1 29.31 47.25 14.50 o 4 4 1 3688.27 3471.84 45.19 o 6 4 1 346.12 309.37 29.39 o 8 4 1 256.19 319.94 35.24 o 10 4 1 31.13 1.52 60.01 o 12 4 1 353.57 299.77 74.60 o -11 5 1 86.35 131.84 62.97 o -9 5 1 9500.80 9009.98 95.96 o -7 5 1 13.13 43.85 37.48 o -5 5 1 14263.85 13843.91 90.60 o -3 5 1 1893.05 1966.92 67.23 o -1 5 1 19328.14 18183.93 157.75 o 1 5 1 97.55 149.01 17.53 o 3 5 1 30093.94 27724.82 177.95 o 5 5 1 898.31 874.35 39.14 o 7 5 1 9942.44 9370.32 144.56 o 9 5 1 15.73 41.65 40.28 o -8 6 1 120.28 136.79 64.68 o -6 6 1 6506.41 5863.82 88.39 o -4 6 1 4336.84 3915.57 52.76 o -2 6 1 4567.17 4352.47 54.71 o 0 6 1 17495.33 15874.36 123.21 o 2 6 1 1918.61 1684.90 41.98 o 4 6 1 4763.87 4171.65 65.51 o 6 6 1 2939.12 2858.59 53.90 o 8 6 1 1633.42 1432.00 63.54 o -7 7 1 305.03 319.61 40.43 o -5 7 1 3349.61 3143.50 72.81 o -3 7 1 0.29 19.31 37.16 o -1 7 1 1489.04 1429.14 53.15 o 1 7 1 1329.41 1207.29 36.84 o 3 7 1 853.61 745.57 45.56 o 5 7 1 254.87 182.18 45.87 o 7 7 1 2516.09 2449.54 65.38 o -4 8 1 2791.42 2654.84 69.90 o -2 8 1 2104.97 1992.83 61.29 o 0 8 1 2180.45 1955.84 113.09 o 2 8 1 3938.03 3760.09 93.61 o 4 8 1 3243.70 3092.70 89.03 o -12 0 2 777.52 847.70 63.11 o -10 0 2 5979.32 6282.37 117.99 o -8 0 2 31.60 52.21 34.35 o -6 0 2 57395.10 61000.89 118.99 o -4 0 2 1617.55 2318.98 133.25 o -2 0 2 109447.63 107092.42 635.61 o 2 0 2 92478.88 89079.78 495.23 o 4 0 2 431.10 402.85 13.28 o 6 0 2 66076.92 65993.23 270.56 o 8 0 2 8044.60 8666.48 66.58 o 10 0 2 13761.62 13802.66 93.96 o 12 0 2 1184.56 1172.08 95.79 o -13 1 2 1623.81 1401.94 49.76 o -11 1 2 1754.24 1936.41 52.26 o -9 1 2 4817.14 4643.57 60.33 o -7 1 2 5645.19 5999.43 48.42 o -5 1 2 1982.03 2515.44 19.23 o -3 1 2 55068.60 59569.09 72.89 o -1 1 2 3328.43 3695.50 26.62 o 1 1 2 3980.66 3947.76 46.26 o 3 1 2 5051.15 5641.92 25.89 o 5 1 2 128.26 237.62 9.89 o 7 1 2 277.04 527.40 18.62 o 9 1 2 4190.37 4061.68 66.50 o 11 1 2 424.89 501.13 40.99 o 13 1 2 1.30 0.49 66.75 o -12 2 2 375.44 616.18 51.51 o -10 2 2 3098.05 3437.25 61.61 o -8 2 2 808.51 1223.99 43.22 o -6 2 2 12524.59 14354.97 102.05 o -4 2 2 385.48 372.96 22.14 o -2 2 2 5021.13 7612.65 43.59 o 0 2 2 16360.69 17483.94 71.83 o 2 2 2 31175.27 31822.21 159.19 o 4 2 2 2263.10 2597.11 19.86 o 6 2 2 8418.94 10175.34 65.93 o 8 2 2 175.73 316.14 33.80 o 10 2 2 1136.94 1080.76 47.18 o 12 2 2 23.21 67.94 42.92 o -11 3 2 226.43 341.41 47.54 o -9 3 2 7854.52 8043.97 66.77 o -7 3 2 10653.26 11139.24 93.53 o -5 3 2 319.52 510.95 24.44 o -3 3 2 7246.96 7460.54 41.57 o -1 3 2 26336.25 25489.90 93.99 o 1 3 2 3508.90 3937.32 38.77 o 3 3 2 40105.37 41341.23 148.78 o 5 3 2 4735.34 4844.03 36.02 o 7 3 2 19501.99 19325.63 148.12 o 9 3 2 3168.70 3232.00 74.21 o 11 3 2 3645.84 4138.49 322.98 o -12 4 2 3365.27 3602.38 101.10 o -10 4 2 1965.96 1987.57 56.13 o -8 4 2 9452.58 9625.69 117.06 o -6 4 2 18324.46 18580.83 97.78 o -4 4 2 3673.71 3811.05 45.43 o -2 4 2 3882.86 4129.51 45.02 o 0 4 2 4729.46 4244.57 29.23 o 2 4 2 8614.00 9060.67 50.13 o 4 4 2 2725.13 2691.88 41.50 o 6 4 2 3525.56 3772.86 50.29 o 8 4 2 1167.52 1314.52 40.69 o 10 4 2 165.70 160.54 62.60 o -11 5 2 5.90 90.69 70.92 o -9 5 2 433.67 579.54 43.75 o -7 5 2 1863.14 2092.88 51.98 o -5 5 2 690.54 937.13 32.75 o -3 5 2 31.58 1250.69 35.01 o -1 5 2 204.78 661.78 19.97 o 1 5 2 1.23 442.29 20.58 o 3 5 2 62.98 1125.97 30.28 o 5 5 2 1731.65 1920.04 61.08 o 7 5 2 1803.19 2059.18 53.01 o 9 5 2 43.61 330.54 52.74 o -8 6 2 280.57 341.34 45.36 o -6 6 2 1210.94 1662.36 48.24 o -4 6 2 313.14 360.03 29.87 o -2 6 2 2014.10 2303.40 45.43 o 0 6 2 31.12 116.18 24.80 o 2 6 2 3213.92 3860.00 52.86 o 4 6 2 434.51 512.82 34.46 o 6 6 2 887.91 1275.74 42.78 o 8 6 2 498.83 566.48 63.86 o -7 7 2 3770.58 4186.51 90.25 o -5 7 2 242.32 313.87 40.02 o -3 7 2 4814.86 4786.94 78.36 o -1 7 2 73.33 95.71 30.45 o 1 7 2 3473.68 3544.34 62.12 o 3 7 2 1020.35 1220.75 76.82 o 5 7 2 257.57 244.14 63.39 o 7 7 2 1276.59 1614.51 60.35 o -4 8 2 644.02 726.83 53.01 o -2 8 2 1108.24 1500.95 57.19 o 0 8 2 3.16 25.05 46.80 o 2 8 2 770.17 1030.54 69.45 o 4 8 2 127.50 146.85 61.35 o -13 1 3 957.02 1042.45 51.51 o -11 1 3 2286.13 2151.61 59.51 o -9 1 3 13359.68 12375.26 147.29 o -7 1 3 2989.78 2498.34 27.95 o -5 1 3 3429.76 3074.37 28.26 o -3 1 3 42887.98 41366.39 318.52 o -1 1 3 1477.14 1397.19 32.05 o 1 1 3 273.41 255.08 11.96 o 3 1 3 12415.98 11571.15 121.91 o 5 1 3 9888.11 9440.68 55.74 o 7 1 3 105.02 133.89 14.48 o 9 1 3 1194.92 1090.54 43.98 o 11 1 3 1959.80 1977.18 46.27 o 13 1 3 17.03 47.14 65.63 o -12 2 3 8044.33 7661.24 92.84 o -10 2 3 491.59 467.07 40.26 o -8 2 3 7698.00 7359.30 55.64 o -6 2 3 2895.95 3160.63 82.59 o -4 2 3 21797.84 20416.89 179.90 o -2 2 3 21536.94 21791.43 172.06 o 0 2 3 139379.56 134136.55 730.80 o 2 2 3 16891.24 15700.55 118.20 o 4 2 3 16216.72 14885.26 155.29 o 6 2 3 8928.80 8161.52 67.24 o 8 2 3 50.36 67.33 24.81 o 10 2 3 1001.88 987.15 43.29 o 12 2 3 1418.64 1295.43 83.98 o -13 3 3 991.63 884.95 58.23 o -11 3 3 23.32 35.78 45.73 o -9 3 3 337.94 336.05 33.44 o -7 3 3 7089.09 6547.11 50.54 o -5 3 3 6235.02 6457.99 48.20 o -3 3 3 7550.69 6820.10 40.26 o -1 3 3 6732.44 6345.88 73.92 o 1 3 3 3914.34 4160.97 47.46 o 3 3 3 366.95 333.74 14.73 o 5 3 3 11516.49 10815.11 78.47 o 7 3 3 246.39 299.30 26.70 o 9 3 3 6833.85 6657.30 113.99 o 11 3 3 789.93 772.87 64.68 o -12 4 3 1627.26 1447.51 103.48 o -10 4 3 727.54 555.67 44.97 o -8 4 3 668.12 630.84 36.06 o -6 4 3 1392.23 1221.05 34.73 o -4 4 3 2089.75 1843.01 31.09 o -2 4 3 6811.13 6178.81 56.24 o 0 4 3 2953.13 2536.29 35.87 o 2 4 3 37.47 27.07 15.63 o 4 4 3 89.96 45.34 25.73 o 6 4 3 61.15 59.25 29.38 o 8 4 3 169.55 210.57 46.48 o 10 4 3 1243.47 1129.47 65.26 o -11 5 3 2261.13 2072.93 83.24 o -9 5 3 261.73 300.22 40.71 o -7 5 3 8146.56 7599.64 75.81 o -5 5 3 11.47 21.73 25.78 o -3 5 3 29545.54 27475.34 358.52 o -1 5 3 1.34 15.05 18.27 o 1 5 3 18041.00 16953.26 99.03 o 3 5 3 1019.45 912.97 29.01 o 5 5 3 13795.92 12995.48 91.19 o 7 5 3 249.95 265.02 50.79 o 9 5 3 8849.50 8478.70 117.27 o -8 6 3 108.70 70.21 39.30 o -6 6 3 1291.93 1216.11 40.52 o -4 6 3 1904.91 1620.06 39.07 o -2 6 3 1663.24 1584.93 36.40 o 0 6 3 4416.22 4117.89 46.54 o 2 6 3 12204.88 10996.55 149.96 o 4 6 3 116.17 106.40 30.81 o 6 6 3 4076.76 3927.71 180.18 o 8 6 3 789.89 778.93 66.24 o -7 7 3 6.21 36.01 45.53 o -5 7 3 251.25 245.73 42.00 o -3 7 3 129.64 130.65 35.73 o -1 7 3 6.43 30.36 29.66 o 1 7 3 1671.70 1645.44 70.32 o 3 7 3 1256.68 1137.13 91.66 o 5 7 3 1498.71 1352.23 55.17 o 7 7 3 741.96 674.60 49.86 o -4 8 3 1427.71 1303.49 67.59 o -2 8 3 4609.59 4338.98 76.99 o 0 8 3 3043.82 2773.60 102.82 o 2 8 3 2939.42 2712.32 91.99 o -12 0 4 1532.22 1612.43 75.60 o -10 0 4 22.13 17.95 34.01 o -8 0 4 130.16 130.33 36.89 o -6 0 4 19655.50 20759.89 234.74 o -4 0 4 102952.78 108911.16 2060.74 o -2 0 4 200.93 259.66 14.56 o 0 0 4 84540.33 75084.65 869.44 o 2 0 4 42167.83 42316.50 107.28 o 4 0 4 3975.17 3740.84 27.78 o 6 0 4 667.29 567.19 16.54 o 8 0 4 14585.36 14597.10 128.67 o 10 0 4 1838.92 1539.61 88.79 o 12 0 4 13816.29 12510.65 213.17 o -13 1 4 588.39 820.64 51.48 o -11 1 4 215.48 222.88 39.17 o -9 1 4 564.90 1730.70 62.01 o -7 1 4 16898.14 17241.92 179.96 o -5 1 4 1747.62 2065.90 28.17 o -3 1 4 15044.26 15101.62 139.16 o -1 1 4 110.31 282.96 23.31 o 1 1 4 47316.93 45640.39 960.65 o 3 1 4 27674.59 30267.17 113.62 o 5 1 4 34320.66 36658.05 177.74 o 7 1 4 5184.63 5218.76 49.85 o 9 1 4 5691.88 6065.22 74.88 o 11 1 4 192.33 197.87 41.34 o 13 1 4 38.49 55.31 63.76 o -12 2 4 5.15 98.16 44.84 o -10 2 4 1701.91 1997.34 53.04 o -8 2 4 1366.75 1358.25 32.13 o -6 2 4 14159.83 16477.48 84.67 o -4 2 4 18596.38 20732.08 132.32 o -2 2 4 24406.99 26165.89 75.81 o 0 2 4 37360.87 40365.22 135.26 o 2 2 4 439.69 542.62 10.89 o 4 2 4 29107.71 30628.33 218.95 o 6 2 4 4753.78 5025.26 46.22 o 8 2 4 6709.77 6861.65 57.30 o 10 2 4 36.84 56.24 36.25 o 12 2 4 1345.67 1679.25 106.91 o -13 3 4 3156.78 3284.16 80.38 o -11 3 4 12.68 16.14 44.15 o -9 3 4 10458.02 10924.99 82.86 o -7 3 4 4972.44 5794.51 57.39 o -5 3 4 11055.85 11571.33 82.78 o -3 3 4 285.13 479.00 14.08 o -1 3 4 4937.51 5391.48 37.65 o 1 3 4 1201.48 1376.35 19.48 o 3 3 4 18915.55 19922.36 51.13 o 5 3 4 20718.02 22105.64 122.00 o 7 3 4 303.44 296.84 26.55 o 9 3 4 9376.53 9657.25 364.77 o 11 3 4 12.32 7.85 56.19 o -12 4 4 819.27 805.78 72.71 o -10 4 4 1767.55 1889.30 55.63 o -8 4 4 917.33 1009.72 47.76 o -6 4 4 7180.22 7842.98 94.23 o -4 4 4 19515.45 19683.75 112.57 o -2 4 4 265.54 411.68 15.30 o 0 4 4 51175.95 50889.51 231.09 o 2 4 4 34.78 85.57 16.46 o 4 4 4 3885.89 3890.42 68.08 o 6 4 4 3707.98 3805.59 90.79 o 8 4 4 3589.78 3513.35 70.49 o 10 4 4 463.34 415.75 66.35 o -11 5 4 87.34 193.38 71.39 o -9 5 4 3196.66 3604.85 67.78 o -7 5 4 252.74 281.98 35.73 o -5 5 4 1187.94 1268.37 45.18 o -3 5 4 2691.85 2998.17 48.32 o -1 5 4 20.50 541.64 25.35 o 1 5 4 6307.39 7123.42 63.76 o 3 5 4 271.66 698.58 35.72 o 5 5 4 642.30 1439.40 73.83 o 7 5 4 809.82 1076.74 60.67 o 9 5 4 172.72 533.47 129.99 o -8 6 4 2357.43 2321.53 56.69 o -6 6 4 1668.90 1641.78 42.46 o -4 6 4 2761.63 3227.76 58.44 o -2 6 4 2630.91 2618.72 40.65 o 0 6 4 1654.54 2316.68 43.85 o 2 6 4 1495.70 1747.90 69.00 o 4 6 4 1215.35 1310.59 45.26 o 6 6 4 7.80 6.13 50.12 o 8 6 4 34.32 287.46 60.88 o -7 7 4 675.57 675.47 58.53 o -5 7 4 3023.22 3487.50 60.07 o -3 7 4 118.30 86.52 36.91 o -1 7 4 4971.46 5115.56 73.16 o 1 7 4 1935.65 1983.55 76.10 o 3 7 4 7459.81 7800.13 242.00 o 5 7 4 1684.03 1704.11 57.74 o 7 7 4 1367.46 1280.47 62.46 o -4 8 4 625.47 856.13 57.19 o -2 8 4 6.53 73.34 46.50 o 0 8 4 605.26 995.92 76.07 o 2 8 4 303.87 295.76 65.13 o -13 1 5 3757.42 3521.53 92.83 o -11 1 5 906.92 912.42 44.78 o -9 1 5 17674.36 16526.39 103.06 o -7 1 5 13896.51 13355.91 131.83 o -5 1 5 2986.95 2520.49 44.25 o -3 1 5 42355.14 40836.17 97.88 o -1 1 5 7757.83 7964.18 41.43 o 1 1 5 10197.77 9890.20 101.55 o 3 1 5 46130.68 44041.14 197.71 o 5 1 5 6863.76 7399.87 57.22 o 7 1 5 2210.24 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