#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238242.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_2238242_Fobs loop_ _publ_author_name 'Spandana, H. S.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; Potassium N-bromo-4-chloro-2-methylbenzenesulfonamidate monohydrate ; _journal_coeditor_code RZ5069 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m370 _journal_volume 69 _journal_year 2013 _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 101.617 _cell_angle_gamma 90.000 _cell_length_a 15.2650 _cell_length_b 11.4817 _cell_length_c 6.7552 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file rz5069Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KBS14 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 282.59 _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 5967.06 5121.46 147.33 o 4 0 0 3718.19 3450.33 107.82 o 5 0 0 503.81 585.09 12.84 o 6 0 0 8251.63 10104.89 53.36 o 7 0 0 59.29 71.03 12.55 o 8 0 0 597.31 763.06 21.60 o 9 0 0 352.36 501.42 21.08 o 10 0 0 8390.81 10917.91 75.03 o 11 0 0 4594.44 6276.24 59.64 o 12 0 0 129.59 190.45 20.47 o 13 0 0 5398.22 7458.19 68.67 o 14 0 0 107.37 191.03 24.63 o 15 0 0 418.58 623.22 32.25 o 16 0 0 882.98 1189.90 39.99 o 17 0 0 107.61 179.67 30.98 o 18 0 0 0.82 8.32 30.99 o 2 1 0 456.34 471.70 75.77 o 3 1 0 1723.68 2076.12 27.16 o 4 1 0 752.21 738.53 16.43 o 5 1 0 2000.56 1906.86 54.79 o 6 1 0 1153.68 1115.71 38.95 o 7 1 0 0.85 3.35 5.70 o 8 1 0 6252.14 7611.97 328.43 o 9 1 0 81.75 112.40 7.87 o 10 1 0 780.57 1132.97 54.69 o 11 1 0 100.80 145.29 19.42 o 12 1 0 8.60 18.24 13.97 o 13 1 0 360.62 516.47 27.90 o 14 1 0 20.99 45.73 17.06 o 15 1 0 139.99 189.00 18.62 o 16 1 0 120.46 154.41 19.11 o 17 1 0 10.46 24.87 21.80 o 18 1 0 457.68 628.64 51.19 o 0 2 0 28450.78 27537.62 1636.71 o 1 2 0 236.04 330.50 3.54 o 2 2 0 20540.91 20163.83 65.78 o 3 2 0 8330.69 9130.27 171.22 o 4 2 0 2832.33 2820.60 36.65 o 5 2 0 3078.66 3214.37 29.20 o 6 2 0 2029.50 1984.44 54.65 o 7 2 0 110.30 111.80 7.86 o 8 2 0 3092.95 2747.69 190.32 o 9 2 0 2484.34 2977.18 171.39 o 10 2 0 1397.13 1554.71 100.57 o 11 2 0 2052.95 2787.23 263.52 o 12 2 0 1499.10 2010.31 227.05 o 13 2 0 2953.05 4095.02 425.24 o 14 2 0 48.78 89.42 29.28 o 15 2 0 1242.81 1785.10 65.95 o 16 2 0 416.23 504.62 26.32 o 17 2 0 6.45 16.57 28.44 o 18 2 0 16.64 45.78 28.34 o 1 3 0 41.47 66.34 2.48 o 2 3 0 7729.21 8014.98 12.29 o 3 3 0 6073.66 6815.85 60.60 o 4 3 0 4063.16 4684.38 57.75 o 5 3 0 83.56 54.21 4.20 o 6 3 0 295.67 320.25 8.10 o 7 3 0 335.02 322.16 18.12 o 8 3 0 4016.82 3954.11 216.90 o 9 3 0 277.68 274.27 14.99 o 10 3 0 192.68 169.52 11.62 o 11 3 0 1934.95 1960.33 118.95 o 12 3 0 142.31 172.44 23.73 o 13 3 0 56.37 95.81 11.36 o 14 3 0 201.58 314.86 33.48 o 15 3 0 41.50 115.97 29.21 o 16 3 0 2.67 42.84 27.11 o 17 3 0 9.04 35.87 31.01 o 18 3 0 766.71 1094.47 29.30 o 0 4 0 2263.52 2296.15 47.15 o 1 4 0 628.35 684.45 5.04 o 2 4 0 20879.10 20179.24 98.34 o 3 4 0 260.17 315.86 3.70 o 4 4 0 46.87 95.63 8.92 o 5 4 0 1106.46 1283.39 9.02 o 6 4 0 4253.69 4287.18 80.76 o 7 4 0 2249.23 2323.55 32.47 o 8 4 0 3384.23 3088.92 48.16 o 9 4 0 2313.87 2410.65 148.38 o 10 4 0 441.88 352.35 61.07 o 11 4 0 569.19 492.61 73.70 o 12 4 0 2722.10 2539.27 317.93 o 13 4 0 2713.21 3389.66 469.85 o 14 4 0 110.42 121.89 13.32 o 15 4 0 847.99 1154.62 214.42 o 16 4 0 42.63 78.66 18.53 o 17 4 0 7.79 14.69 25.00 o 1 5 0 1999.37 2041.85 20.09 o 2 5 0 918.84 998.28 6.88 o 3 5 0 22.79 26.43 3.33 o 4 5 0 1845.69 2014.30 9.15 o 5 5 0 3712.82 3642.21 53.26 o 6 5 0 6721.10 6807.59 80.23 o 7 5 0 68.69 58.51 7.95 o 8 5 0 150.30 136.28 9.91 o 9 5 0 13.44 14.07 6.95 o 10 5 0 3535.36 3032.12 237.53 o 11 5 0 5.68 -3.24 9.00 o 12 5 0 933.82 661.78 118.02 o 13 5 0 531.50 390.05 54.93 o 14 5 0 3.27 3.83 10.99 o 15 5 0 718.62 672.56 32.68 o 16 5 0 671.24 690.65 42.70 o 17 5 0 12.34 7.58 18.11 o 0 6 0 6712.73 7213.70 99.90 o 1 6 0 37.48 36.94 2.30 o 2 6 0 3073.50 3165.24 25.64 o 3 6 0 152.54 213.42 3.97 o 4 6 0 2205.73 2145.56 20.73 o 5 6 0 34.55 34.90 4.17 o 6 6 0 1845.79 1868.56 19.88 o 7 6 0 872.45 900.02 26.96 o 8 6 0 1288.45 1353.69 46.03 o 9 6 0 736.44 735.05 36.66 o 10 6 0 71.14 65.58 8.36 o 11 6 0 1293.33 1106.44 101.47 o 12 6 0 170.65 113.75 18.60 o 13 6 0 119.25 77.35 12.47 o 14 6 0 292.66 235.06 71.62 o 15 6 0 225.04 192.21 35.48 o 16 6 0 4.51 2.99 13.24 o 1 7 0 1371.88 1407.46 33.39 o 2 7 0 192.24 210.48 5.54 o 3 7 0 4572.67 4757.31 161.05 o 4 7 0 102.02 128.60 8.43 o 5 7 0 3050.34 3251.14 73.57 o 6 7 0 2885.09 2879.51 59.02 o 7 7 0 600.47 572.07 11.32 o 8 7 0 343.84 373.19 13.66 o 9 7 0 61.12 68.96 8.27 o 10 7 0 1825.48 1597.03 20.17 o 11 7 0 91.03 91.52 18.76 o 12 7 0 166.96 128.66 23.49 o 13 7 0 0.19 -13.25 13.25 o 14 7 0 21.04 7.20 19.55 o 15 7 0 81.40 134.20 55.94 o 16 7 0 548.21 674.28 155.04 o 0 8 0 1266.03 1298.31 89.59 o 1 8 0 6.83 10.68 5.06 o 2 8 0 834.93 883.08 15.95 o 3 8 0 954.33 981.24 19.49 o 4 8 0 3838.05 3854.59 209.19 o 5 8 0 91.01 88.47 9.87 o 6 8 0 3354.91 3424.55 165.55 o 7 8 0 3604.80 3447.38 92.00 o 8 8 0 129.60 124.57 11.12 o 9 8 0 355.70 348.65 14.28 o 10 8 0 61.94 42.54 13.47 o 11 8 0 254.27 233.44 29.54 o 12 8 0 150.53 124.67 29.90 o 13 8 0 68.81 30.95 15.45 o 14 8 0 632.35 580.52 28.44 o 15 8 0 13.87 -25.80 27.29 o 1 9 0 4398.42 4521.13 47.16 o 2 9 0 176.03 187.58 8.45 o 3 9 0 4037.96 4281.30 26.05 o 4 9 0 1400.58 1443.49 26.50 o 5 9 0 234.44 225.33 11.33 o 6 9 0 65.46 67.12 13.27 o 7 9 0 1135.84 1102.77 46.24 o 8 9 0 614.16 647.04 16.98 o 9 9 0 205.82 226.97 14.46 o 10 9 0 110.34 96.68 13.84 o 11 9 0 17.34 17.29 13.56 o 12 9 0 765.45 689.73 34.83 o 13 9 0 29.00 32.62 14.94 o 14 9 0 637.99 554.04 28.91 o 0 10 0 452.34 502.79 43.03 o 1 10 0 1204.69 1192.14 42.82 o 2 10 0 108.89 118.52 7.26 o 3 10 0 226.68 273.54 12.27 o 4 10 0 242.74 231.63 23.05 o 5 10 0 119.38 117.58 16.18 o 6 10 0 776.98 782.57 50.09 o 7 10 0 287.90 309.92 25.64 o 8 10 0 140.14 120.86 17.40 o 9 10 0 691.59 612.16 17.39 o 10 10 0 378.90 349.52 17.16 o 11 10 0 47.38 44.30 15.09 o 12 10 0 15.66 32.91 15.53 o 13 10 0 1.75 21.16 15.75 o 1 11 0 2314.38 2235.83 96.64 o 2 11 0 257.87 279.73 16.32 o 3 11 0 1539.04 1511.78 104.92 o 4 11 0 784.95 764.27 31.16 o 5 11 0 82.29 83.82 13.16 o 6 11 0 7.82 13.55 12.33 o 7 11 0 141.09 161.59 15.67 o 8 11 0 74.95 63.80 14.39 o 9 11 0 722.21 705.72 29.60 o 10 11 0 486.50 487.57 27.88 o 11 11 0 157.50 133.10 16.83 o 12 11 0 670.54 522.70 30.03 o 0 12 0 153.88 151.96 12.75 o 1 12 0 135.83 139.66 10.09 o 2 12 0 202.97 200.48 14.74 o 3 12 0 1.69 8.66 16.35 o 4 12 0 16.16 25.87 13.38 o 5 12 0 30.09 48.03 15.26 o 6 12 0 146.29 147.40 14.66 o 7 12 0 31.49 50.04 31.49 o 8 12 0 173.36 176.05 41.04 o 9 12 0 67.33 91.51 18.00 o 10 12 0 83.81 73.13 16.56 o 1 13 0 1345.18 1348.35 105.98 o 2 13 0 286.43 295.20 52.72 o 3 13 0 172.49 200.86 28.36 o 4 13 0 6.91 18.54 29.55 o 5 13 0 479.62 518.56 58.28 o 6 13 0 659.50 618.54 42.69 o 7 13 0 3.42 0.26 15.35 o 0 14 0 18.99 49.31 21.28 o 1 14 0 27.79 37.67 21.15 o 2 14 0 50.31 35.30 21.47 o 3 14 0 43.40 66.78 30.27 o 4 14 0 14.21 48.28 24.21 o -18 1 1 530.33 753.23 42.31 o -17 1 1 1296.35 1807.19 43.32 o -16 1 1 1736.17 2610.60 86.06 o -15 1 1 64.55 117.23 14.67 o -14 1 1 855.76 1363.89 36.99 o -13 1 1 27.99 40.35 15.22 o -12 1 1 1333.48 1918.04 73.43 o -11 1 1 19.56 4.80 12.16 o -10 1 1 1315.10 1457.37 113.68 o -9 1 1 1737.88 1862.48 21.76 o -8 1 1 5419.71 5634.33 152.19 o -7 1 1 10256.63 11089.88 254.26 o -6 1 1 21843.83 23045.83 298.51 o -5 1 1 11067.98 10438.83 93.21 o -4 1 1 21384.38 22129.10 130.58 o -3 1 1 16845.95 16553.52 23.57 o -2 1 1 293.15 319.55 10.89 o -1 1 1 1782.12 1620.68 9.49 o 0 1 1 897.77 1048.16 7.89 o 1 1 1 414.75 377.03 20.63 o 2 1 1 5400.93 6168.56 56.63 o 3 1 1 1522.85 1622.26 28.40 o 4 1 1 1955.11 1937.09 63.72 o 5 1 1 21773.51 21450.14 82.53 o 6 1 1 27.12 52.06 4.74 o 7 1 1 5632.79 5477.46 145.85 o 8 1 1 5475.98 4988.82 84.22 o 9 1 1 12268.40 12215.34 71.56 o 10 1 1 2024.41 2240.53 22.20 o 11 1 1 310.46 339.92 13.61 o 12 1 1 3299.94 3397.06 409.05 o 13 1 1 172.53 202.14 16.24 o 14 1 1 186.00 202.71 16.70 o 15 1 1 549.34 736.28 23.55 o 16 1 1 394.19 583.36 38.11 o 17 1 1 195.15 318.46 20.67 o 18 1 1 767.43 1043.80 94.65 o -18 2 1 178.34 212.89 24.69 o -17 2 1 103.98 136.79 20.73 o -16 2 1 26.33 47.13 19.51 o -15 2 1 483.20 734.59 45.51 o -14 2 1 226.85 303.11 17.81 o -13 2 1 2684.31 3388.20 219.29 o -12 2 1 2.51 8.87 13.11 o -11 2 1 307.52 363.95 65.86 o -10 2 1 26.47 31.44 8.65 o -9 2 1 3623.23 4260.31 473.81 o -8 2 1 554.11 684.25 13.35 o -7 2 1 11.49 29.41 8.12 o -6 2 1 2353.90 2613.67 64.18 o -5 2 1 1898.20 1863.22 21.51 o -4 2 1 2581.57 2646.47 37.68 o -3 2 1 12868.52 11909.23 200.55 o -2 2 1 5.33 12.67 2.79 o -1 2 1 2057.94 1902.81 197.55 o 0 2 1 6224.38 5852.81 20.21 o 1 2 1 19528.76 20312.65 148.59 o 2 2 1 691.84 747.84 16.54 o 3 2 1 7169.80 7713.49 46.36 o 4 2 1 2932.66 2939.85 54.35 o 5 2 1 1040.70 1078.59 35.92 o 6 2 1 1863.45 1874.98 13.70 o 7 2 1 923.98 927.22 35.55 o 8 2 1 1020.31 913.53 26.82 o 9 2 1 465.65 425.82 36.73 o 10 2 1 2.18 0.23 7.75 o 11 2 1 748.62 654.97 104.25 o 12 2 1 732.02 696.37 59.17 o 13 2 1 1331.30 1304.96 88.63 o 14 2 1 215.90 247.88 19.49 o 15 2 1 133.29 153.47 16.99 o 16 2 1 539.50 689.20 117.97 o 17 2 1 2.53 24.93 19.13 o -18 3 1 479.66 715.67 26.81 o -17 3 1 7.33 5.72 18.34 o -16 3 1 536.00 917.99 68.85 o -15 3 1 247.88 305.25 23.11 o -14 3 1 854.35 1154.04 40.22 o -13 3 1 155.54 129.98 24.71 o -12 3 1 167.81 180.04 13.22 o -11 3 1 453.02 465.08 32.05 o -10 3 1 1081.24 1200.24 21.91 o -9 3 1 818.38 893.40 26.68 o -8 3 1 4453.20 4818.91 29.61 o -7 3 1 6568.47 6905.72 30.12 o -6 3 1 4826.83 4654.42 62.45 o -5 3 1 467.51 492.95 14.73 o -4 3 1 5906.19 5874.92 19.85 o -3 3 1 25777.45 23980.02 36.49 o -2 3 1 2658.66 2647.66 88.22 o -1 3 1 9683.26 9888.21 155.52 o 0 3 1 192.83 232.24 8.05 o 1 3 1 2528.32 2743.13 48.24 o 2 3 1 7643.24 8188.04 52.71 o 3 3 1 27139.83 26718.32 179.79 o 4 3 1 668.11 829.70 16.79 o 5 3 1 773.52 819.10 13.97 o 6 3 1 58.21 72.84 4.98 o 7 3 1 7561.40 7252.80 149.55 o 8 3 1 82.16 80.56 8.63 o 9 3 1 2546.76 2418.34 216.84 o 10 3 1 3689.86 3168.98 346.28 o 11 3 1 652.83 560.73 83.60 o 12 3 1 89.34 69.29 11.34 o 13 3 1 8.86 6.10 10.22 o 14 3 1 1050.29 951.22 78.66 o 15 3 1 4.27 -0.38 14.88 o 16 3 1 30.67 50.48 18.28 o 17 3 1 372.84 521.46 111.27 o -18 4 1 15.70 61.75 34.37 o -17 4 1 384.25 481.27 22.42 o -16 4 1 384.39 506.97 23.57 o -15 4 1 8.57 21.11 16.76 o -14 4 1 328.61 392.88 18.96 o -13 4 1 345.12 367.35 31.63 o -12 4 1 88.90 103.85 10.81 o -11 4 1 1521.69 1690.63 17.85 o -10 4 1 1729.08 1749.92 19.29 o -9 4 1 1031.66 1113.57 43.18 o -8 4 1 700.13 757.95 20.81 o -7 4 1 8.64 9.71 5.38 o -6 4 1 265.71 313.34 9.73 o -5 4 1 1583.49 1820.00 18.04 o -4 4 1 145.50 179.85 9.73 o -3 4 1 6487.10 7617.07 102.71 o -2 4 1 1321.10 1583.02 55.55 o -1 4 1 4186.61 4311.48 16.54 o 0 4 1 7089.54 7726.73 79.08 o 1 4 1 579.15 699.44 8.87 o 2 4 1 3209.42 3253.34 38.86 o 3 4 1 314.71 313.48 4.68 o 4 4 1 3103.58 3405.76 52.85 o 5 4 1 1.30 6.16 4.07 o 6 4 1 1776.06 1921.81 30.13 o 7 4 1 24.01 24.71 4.75 o 8 4 1 71.85 88.79 8.47 o 9 4 1 29.29 43.73 7.31 o 10 4 1 1176.44 1088.33 100.06 o 11 4 1 56.17 69.72 11.11 o 12 4 1 438.03 354.01 79.65 o 13 4 1 17.82 -0.59 10.53 o 14 4 1 10.38 -5.23 11.11 o 15 4 1 399.05 335.20 29.59 o 16 4 1 189.70 191.16 45.41 o 17 4 1 83.10 92.88 30.96 o -17 5 1 106.98 185.32 16.76 o -16 5 1 160.32 272.79 20.57 o -15 5 1 474.12 563.46 23.42 o -14 5 1 205.61 293.00 18.46 o -13 5 1 25.23 25.13 10.52 o -12 5 1 1094.74 1182.39 38.39 o -11 5 1 1659.33 1778.84 22.26 o -10 5 1 2788.40 2869.68 30.24 o -9 5 1 17.25 20.54 6.62 o -8 5 1 1292.82 1278.36 41.41 o -7 5 1 1289.27 1239.29 12.61 o -6 5 1 2668.12 2774.84 41.42 o -5 5 1 204.71 270.60 6.97 o -4 5 1 5448.55 6523.80 138.25 o -3 5 1 5827.92 6255.73 52.37 o -2 5 1 3659.15 3670.40 103.70 o -1 5 1 991.16 900.07 16.06 o 0 5 1 33.60 30.55 2.75 o 1 5 1 1633.03 1546.87 29.61 o 2 5 1 100.19 80.81 4.36 o 3 5 1 11643.10 11808.37 105.33 o 4 5 1 467.00 543.71 6.24 o 5 5 1 2219.00 2367.03 35.10 o 6 5 1 1.03 8.40 4.12 o 7 5 1 4164.18 4131.74 54.49 o 8 5 1 21.34 38.23 5.68 o 9 5 1 1207.89 1176.10 27.09 o 10 5 1 1050.28 965.42 37.61 o 11 5 1 1647.78 1355.86 132.06 o 12 5 1 151.08 121.40 20.34 o 13 5 1 205.21 169.40 36.98 o 14 5 1 312.78 224.65 46.12 o 15 5 1 9.09 -12.42 12.42 o 16 5 1 244.93 220.79 41.23 o -17 6 1 177.20 300.61 39.35 o -16 6 1 204.59 210.02 29.01 o -15 6 1 558.97 648.71 20.87 o -14 6 1 263.64 264.12 12.59 o -13 6 1 4.59 2.05 10.18 o -12 6 1 361.37 377.12 35.97 o -11 6 1 3183.16 3405.00 168.08 o -10 6 1 681.72 720.80 51.30 o -9 6 1 41.83 42.21 7.27 o -8 6 1 1399.02 1355.56 15.46 o -7 6 1 883.96 948.29 10.06 o -6 6 1 183.61 194.40 5.80 o -5 6 1 2012.33 2304.58 28.60 o -4 6 1 1038.10 1073.29 33.19 o -3 6 1 11.38 11.46 6.03 o -2 6 1 314.69 338.30 5.74 o -1 6 1 16086.23 15915.25 119.19 o 0 6 1 8943.02 9441.22 59.38 o 1 6 1 1103.45 1158.57 20.60 o 2 6 1 6629.00 6748.80 44.07 o 3 6 1 14.13 11.93 3.04 o 4 6 1 224.32 220.33 6.18 o 5 6 1 26.28 27.22 4.56 o 6 6 1 3739.90 3901.61 45.48 o 7 6 1 1084.17 1056.44 20.36 o 8 6 1 7.30 13.02 5.92 o 9 6 1 812.62 797.81 11.39 o 10 6 1 1079.71 1023.98 13.54 o 11 6 1 356.96 305.66 12.82 o 12 6 1 392.61 361.00 32.25 o 13 6 1 336.89 245.94 50.91 o 14 6 1 1.13 -10.89 11.55 o 15 6 1 637.30 425.38 90.49 o 16 6 1 0.33 -12.68 12.68 o -16 7 1 67.10 97.79 16.66 o -15 7 1 6.70 13.44 16.95 o -14 7 1 77.32 93.63 16.80 o -13 7 1 158.20 170.60 15.12 o -12 7 1 1035.70 1093.72 72.94 o -11 7 1 0.40 7.05 11.60 o -10 7 1 2197.20 2240.48 67.03 o -9 7 1 4330.48 4529.01 89.07 o -8 7 1 190.75 214.09 9.85 o -7 7 1 31.34 32.32 13.41 o -6 7 1 576.35 588.20 12.60 o -5 7 1 1338.30 1246.43 19.67 o -4 7 1 509.72 597.55 8.30 o -3 7 1 9.61 14.40 4.91 o -2 7 1 1477.93 1553.78 15.75 o 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