#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213705.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_2213705_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Ko\N-bromo-4-chlorobenzenesulfonamidate sesquihydrate ; _journal_coeditor_code BT2373 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1647 _journal_page_last m1648 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7510 _cell_length_b 10.4950 _cell_length_c 30.2860 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.8102 _[local]_cod_data_source_file bt2373Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TG33 in P212121 (#19)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.71 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 14890.15 13281.33 127.70 o 4 0 0 1146.31 1102.27 24.33 o 6 0 0 17114.37 17735.59 88.84 o 8 0 0 7154.45 6925.49 128.78 o 2 1 0 133.90 125.57 6.29 o 3 1 0 5481.74 5278.81 39.19 o 4 1 0 561.81 561.40 11.95 o 5 1 0 56.45 168.17 13.62 o 6 1 0 1.30 20.30 10.48 o 7 1 0 504.07 611.29 36.68 o 8 1 0 96.82 59.36 25.12 o 2 2 0 11609.88 10677.28 93.29 o 3 2 0 34.72 41.59 8.57 o 4 2 0 3514.88 3862.62 37.47 o 5 2 0 406.48 348.55 15.96 o 6 2 0 2881.69 2864.16 65.76 o 7 2 0 411.55 343.23 29.38 o 8 2 0 2701.06 2742.96 193.96 o 1 3 0 24907.82 24419.26 332.20 o 2 3 0 314.12 383.71 31.74 o 3 3 0 607.91 674.13 26.10 o 4 3 0 1005.36 954.90 22.09 o 5 3 0 94.03 151.90 20.07 o 6 3 0 129.02 91.06 19.33 o 7 3 0 1280.48 1098.10 53.57 o 8 3 0 137.75 166.94 38.09 o 0 4 0 6558.95 7813.32 276.02 o 1 4 0 370.27 410.48 13.88 o 2 4 0 270.22 284.84 14.92 o 3 4 0 254.39 265.47 14.06 o 4 4 0 1140.21 1172.98 29.18 o 5 4 0 16.35 48.77 13.73 o 6 4 0 25.33 107.18 29.74 o 7 4 0 49.16 65.85 29.95 o 1 5 0 1412.03 1480.96 40.08 o 2 5 0 1214.30 1355.90 36.85 o 3 5 0 1819.40 1995.44 34.05 o 4 5 0 419.81 406.34 34.59 o 5 5 0 935.96 1007.48 57.28 o 6 5 0 2.75 41.50 24.34 o 7 5 0 104.77 128.72 38.11 o 0 6 0 2743.83 2566.19 114.12 o 1 6 0 1.87 30.07 16.46 o 2 6 0 29748.97 29211.49 378.18 o 3 6 0 1123.07 1079.19 32.35 o 4 6 0 3572.27 3400.35 70.99 o 5 6 0 174.21 171.73 33.39 o 6 6 0 1817.49 1689.52 60.99 o 7 6 0 162.14 195.71 46.94 o 1 7 0 125.92 230.74 22.94 o 2 7 0 455.58 509.24 21.37 o 3 7 0 7.12 94.26 36.37 o 4 7 0 1193.65 1320.28 51.77 o 5 7 0 117.55 121.35 30.39 o 6 7 0 38.70 45.22 36.31 o 7 7 0 901.79 908.51 65.17 o 0 8 0 54.21 54.84 25.47 o 1 8 0 14.62 65.07 17.28 o 2 8 0 2543.60 2312.59 46.95 o 3 8 0 3170.75 3195.38 64.45 o 4 8 0 418.01 617.95 46.69 o 5 8 0 1441.42 1432.63 61.68 o 6 8 0 275.57 240.19 48.97 o 1 9 0 6220.28 6145.59 127.03 o 2 9 0 2139.01 2364.94 53.99 o 3 9 0 845.55 874.87 50.54 o 4 9 0 2409.24 2524.22 149.13 o 5 9 0 892.56 690.62 65.13 o 0 10 0 892.25 757.18 42.29 o 1 10 0 84.99 138.25 21.02 o 2 10 0 101.72 254.72 52.20 o 3 10 0 742.98 865.00 50.20 o 4 10 0 10.15 157.10 55.60 o 5 10 0 127.46 114.70 33.58 o 1 11 0 110.18 119.75 32.07 o 2 11 0 208.31 235.76 38.60 o 3 11 0 356.76 313.31 45.53 o 4 11 0 550.38 594.89 56.10 o 1 12 0 7.72 40.97 25.69 o 2 12 0 64.04 57.56 34.87 o 3 12 0 235.85 240.69 41.15 o 2 0 1 9223.22 9419.54 57.17 o 3 0 1 2.03 11.07 5.07 o 4 0 1 1951.39 1970.59 19.21 o 5 0 1 19.00 14.29 7.31 o 6 0 1 3746.73 4185.45 46.11 o 7 0 1 1.44 8.73 19.88 o 8 0 1 111.63 292.03 40.16 o -8 1 1 20.37 32.46 22.61 o -7 1 1 887.69 852.90 31.78 o -6 1 1 335.24 283.06 29.50 o -5 1 1 9383.74 9120.70 74.03 o -4 1 1 339.67 310.28 10.98 o -3 1 1 13665.41 12073.65 96.26 o -2 1 1 19.71 21.70 4.08 o 2 1 1 16.08 25.13 5.02 o 3 1 1 14173.40 12597.57 62.19 o 4 1 1 324.39 273.39 11.01 o 5 1 1 8887.14 8808.58 48.23 o 6 1 1 356.52 303.90 17.14 o 7 1 1 790.10 792.98 33.85 o 8 1 1 15.59 55.64 24.46 o -8 2 1 1832.75 1755.82 130.98 o -7 2 1 302.46 279.52 26.60 o -6 2 1 1463.36 1433.90 34.39 o -5 2 1 644.90 624.70 19.55 o -4 2 1 13529.25 13167.20 107.95 o -3 2 1 92.50 109.17 8.65 o -2 2 1 32000.19 30501.49 150.93 o 2 2 1 34130.86 32666.68 225.80 o 3 2 1 115.65 138.42 9.94 o 4 2 1 12992.13 12852.54 93.35 o 5 2 1 593.05 540.30 21.47 o 6 2 1 2044.67 2003.34 59.39 o 7 2 1 267.73 240.90 25.93 o 8 2 1 1933.32 1836.67 57.43 o -8 3 1 67.04 55.60 27.19 o -7 3 1 218.16 302.46 37.77 o -6 3 1 310.66 285.13 22.48 o -5 3 1 3488.25 3268.98 109.94 o -4 3 1 394.39 393.56 15.63 o -3 3 1 5697.53 5747.57 77.39 o -2 3 1 5437.85 5361.16 44.76 o -1 3 1 11363.75 11372.16 248.74 o 0 3 1 873.72 773.90 30.57 o 1 3 1 13206.48 13450.54 237.00 o 2 3 1 5798.73 5905.00 141.70 o 3 3 1 4395.84 4591.30 39.96 o 4 3 1 359.09 367.68 16.10 o 5 3 1 3453.91 3332.37 58.93 o 6 3 1 259.84 244.04 23.22 o 7 3 1 271.68 372.50 33.22 o 8 3 1 93.91 138.93 31.34 o -7 4 1 288.71 276.16 36.38 o -6 4 1 2577.09 2636.53 103.88 o -5 4 1 1216.77 1147.69 30.35 o -4 4 1 3806.45 3836.80 38.11 o -3 4 1 173.82 184.82 11.84 o -2 4 1 13883.85 13549.52 127.25 o -1 4 1 2373.46 2258.31 54.40 o 0 4 1 10624.41 10242.08 235.54 o 1 4 1 2409.31 2327.03 78.74 o 2 4 1 13075.18 12650.49 228.04 o 3 4 1 128.98 197.96 33.24 o 4 4 1 3767.62 3713.58 43.05 o 5 4 1 1324.55 1292.25 32.77 o 6 4 1 2505.24 2323.82 42.05 o 7 4 1 272.07 286.28 47.97 o -7 5 1 786.44 723.36 55.94 o -6 5 1 159.54 233.95 48.97 o -5 5 1 1800.18 1932.71 59.03 o -4 5 1 986.13 943.38 28.68 o -3 5 1 5513.01 5439.10 167.20 o -2 5 1 2093.60 2077.26 22.12 o -1 5 1 4249.61 4055.50 71.57 o 0 5 1 202.98 215.55 15.45 o 1 5 1 4942.46 4751.13 106.95 o 2 5 1 1990.33 2082.88 66.30 o 3 5 1 5155.70 5297.68 37.81 o 4 5 1 872.18 859.86 47.61 o 5 5 1 1991.44 2152.14 45.12 o 6 5 1 169.98 211.37 81.44 o 7 5 1 1125.31 994.33 58.21 o -7 6 1 298.11 339.02 52.53 o -6 6 1 494.40 509.25 54.94 o -5 6 1 503.11 487.55 59.64 o -4 6 1 403.84 769.83 71.00 o -3 6 1 945.73 988.80 31.77 o -2 6 1 1430.36 1756.68 43.86 o -1 6 1 1176.80 1188.04 31.53 o 0 6 1 2518.05 2549.95 67.88 o 1 6 1 1157.20 1169.84 24.54 o 2 6 1 2337.74 2886.91 143.48 o 3 6 1 1044.56 1089.82 32.96 o 4 6 1 325.49 570.88 124.71 o 5 6 1 520.07 506.96 44.72 o 6 6 1 332.10 343.67 45.69 o 7 6 1 287.50 297.54 50.28 o -7 7 1 459.11 571.92 89.53 o -6 7 1 145.94 118.99 36.63 o -5 7 1 1189.06 1267.45 71.01 o -4 7 1 432.71 408.60 42.71 o -3 7 1 3043.26 3045.43 60.34 o -2 7 1 2360.68 2309.04 60.11 o -1 7 1 8143.88 8317.58 140.37 o 0 7 1 898.56 849.79 22.62 o 1 7 1 7751.11 7809.11 101.88 o 2 7 1 2298.71 2305.93 40.29 o 3 7 1 3433.80 3377.08 49.30 o 4 7 1 433.76 403.96 55.56 o 5 7 1 1147.34 1241.43 130.94 o 6 7 1 174.82 192.03 44.00 o 7 7 1 404.80 562.00 89.11 o -6 8 1 426.12 459.62 55.75 o -5 8 1 293.74 296.36 41.63 o -4 8 1 3977.02 4132.16 75.62 o -3 8 1 305.88 377.32 100.74 o -2 8 1 4557.74 4599.68 71.30 o -1 8 1 1546.09 1455.97 30.70 o 0 8 1 48.31 34.90 11.95 o 1 8 1 1527.96 1539.18 33.07 o 2 8 1 4021.29 3958.01 64.39 o 3 8 1 447.96 418.77 32.84 o 4 8 1 3805.52 3808.22 76.18 o 5 8 1 247.90 286.78 50.09 o 6 8 1 492.69 471.36 82.83 o -5 9 1 60.80 92.22 36.45 o -4 9 1 15.75 72.06 49.76 o -3 9 1 281.61 266.51 40.80 o -2 9 1 1674.72 1788.62 58.76 o -1 9 1 1856.82 1921.31 37.44 o 0 9 1 1650.63 1690.84 42.04 o 1 9 1 1793.38 1891.51 79.67 o 2 9 1 1472.71 1569.86 42.46 o 3 9 1 553.96 565.14 49.46 o 4 9 1 19.74 77.40 47.33 o 5 9 1 41.50 79.24 36.05 o -5 10 1 106.59 115.59 41.88 o -4 10 1 1372.18 1381.74 112.51 o -3 10 1 393.21 403.66 99.37 o -2 10 1 2366.04 2219.76 68.73 o -1 10 1 583.64 586.13 32.78 o 0 10 1 2.11 21.98 13.58 o 1 10 1 498.08 500.23 27.85 o 2 10 1 2464.58 2282.98 61.62 o 3 10 1 422.20 371.77 48.63 o 4 10 1 1360.17 1362.24 62.05 o 5 10 1 96.78 92.39 37.04 o -4 11 1 207.00 182.76 46.05 o -3 11 1 120.19 104.19 37.56 o -2 11 1 626.86 619.65 53.89 o -1 11 1 503.13 388.63 40.45 o 0 11 1 593.30 605.33 28.69 o 1 11 1 407.32 314.72 35.30 o 2 11 1 586.04 619.89 50.64 o 3 11 1 126.19 106.11 32.08 o 4 11 1 236.33 179.26 42.28 o -3 12 1 267.18 258.48 59.24 o -2 12 1 15.55 35.46 25.65 o -1 12 1 126.27 170.73 36.69 o 0 12 1 19.89 38.93 26.13 o 1 12 1 111.72 123.91 32.27 o 2 12 1 31.98 35.08 38.14 o 3 12 1 284.23 282.82 43.32 o 2 0 2 23462.41 22047.84 73.23 o 3 0 2 303.47 330.69 8.68 o 4 0 2 3.28 24.51 6.80 o 5 0 2 17.95 15.07 7.15 o 6 0 2 3310.45 3046.12 31.66 o 7 0 2 2.94 -4.79 14.61 o 8 0 2 8.68 30.84 27.23 o -8 1 2 40.05 16.23 18.51 o -7 1 2 1478.80 1400.13 38.43 o -6 1 2 439.40 389.82 23.06 o -5 1 2 3889.35 3769.82 38.36 o -4 1 2 334.02 299.10 11.08 o -3 1 2 5964.70 5690.69 59.16 o -2 1 2 107.07 78.44 5.37 o 2 1 2 101.78 89.43 6.10 o 3 1 2 5209.13 5107.46 37.65 o 4 1 2 361.50 325.82 11.34 o 5 1 2 3799.26 3761.13 40.54 o 6 1 2 447.46 371.31 19.95 o 7 1 2 1279.67 1224.78 38.51 o 8 1 2 32.39 62.56 31.43 o -8 2 2 17.26 113.08 34.55 o -7 2 2 84.88 61.97 20.93 o -6 2 2 670.32 717.70 36.72 o -5 2 2 58.89 60.53 10.12 o -4 2 2 4411.05 4063.65 49.03 o -3 2 2 882.61 867.59 12.58 o -2 2 2 12553.47 12233.19 120.64 o -1 2 2 5722.30 5575.72 21.19 o 1 2 2 5343.90 5250.91 161.98 o 2 2 2 10719.56 10881.08 101.81 o 3 2 2 899.14 916.83 16.10 o 4 2 2 3396.16 3181.83 39.54 o 5 2 2 53.17 42.89 10.09 o 6 2 2 743.86 815.74 32.22 o 7 2 2 68.12 51.94 20.44 o 8 2 2 27.12 165.67 28.39 o -8 3 2 82.64 93.20 33.18 o -7 3 2 687.38 819.74 43.88 o -6 3 2 135.07 114.32 16.82 o -5 3 2 13657.75 13455.52 169.63 o -4 3 2 365.35 381.47 17.13 o -3 3 2 25952.59 24098.63 166.60 o -2 3 2 90.99 82.77 10.31 o -1 3 2 12752.24 12264.00 194.52 o 0 3 2 7742.99 7639.40 181.34 o 1 3 2 11570.09 11193.94 254.19 o 2 3 2 61.27 89.81 12.34 o 3 3 2 26343.15 24631.08 243.20 o 4 3 2 393.43 405.78 16.63 o 5 3 2 12771.60 12693.24 140.96 o 6 3 2 149.49 148.11 20.01 o 7 3 2 753.16 819.48 37.54 o 8 3 2 97.00 105.49 38.75 o -7 4 2 740.07 764.07 42.30 o -6 4 2 2147.36 2362.71 74.24 o -5 4 2 298.55 257.92 28.00 o -4 4 2 9729.71 9397.91 131.50 o -3 4 2 1525.45 1430.03 19.00 o -2 4 2 11426.85 11468.34 197.81 o -1 4 2 2161.04 2209.04 60.09 o 0 4 2 58.71 169.87 49.14 o 1 4 2 2421.21 2640.82 121.12 o 2 4 2 9659.01 9916.33 187.16 o 3 4 2 1351.02 1359.42 38.35 o 4 4 2 11009.14 10812.03 115.27 o 5 4 2 240.57 255.37 31.10 o 6 4 2 1972.63 2179.71 49.11 o 7 4 2 752.10 770.63 60.18 o -7 5 2 460.18 529.85 42.40 o -6 5 2 303.56 352.09 37.38 o -5 5 2 4224.70 4187.94 60.40 o -4 5 2 110.00 144.97 21.37 o -3 5 2 13897.99 13572.56 125.00 o -2 5 2 2108.35 2082.50 30.08 o -1 5 2 2034.56 2041.68 64.39 o 0 5 2 7383.57 7267.50 106.99 o 1 5 2 1745.51 1734.65 25.65 o 2 5 2 2476.25 2650.52 93.97 o 3 5 2 11692.25 11747.62 219.63 o 4 5 2 112.09 151.95 28.62 o 5 5 2 4334.14 4129.13 77.17 o 6 5 2 316.30 343.53 47.58 o 7 5 2 482.35 540.95 74.72 o -7 6 2 280.97 293.50 50.08 o -6 6 2 2074.82 2173.85 75.68 o -5 6 2 377.07 406.24 63.50 o -4 6 2 10205.63 10016.95 88.77 o -3 6 2 166.03 190.60 21.87 o -2 6 2 8358.80 8578.87 167.17 o -1 6 2 2291.25 2225.42 64.95 o 0 6 2 2304.52 2420.36 88.19 o 1 6 2 2153.14 2058.61 54.74 o 2 6 2 8818.95 9177.46 115.79 o 3 6 2 126.42 135.53 23.43 o 4 6 2 9216.77 9090.51 214.41 o 5 6 2 316.35 416.12 76.33 o 6 6 2 1945.85 1982.12 65.24 o 7 6 2 355.22 327.73 46.60 o -6 7 2 267.12 247.19 36.89 o -5 7 2 612.23 645.16 48.01 o -4 7 2 178.48 185.65 37.76 o -3 7 2 389.26 537.02 48.28 o -2 7 2 1670.53 1729.24 62.73 o -1 7 2 866.38 1278.00 84.95 o 0 7 2 3649.17 3605.13 68.49 o 2 7 2 1550.47 1588.36 27.60 o 3 7 2 133.92 173.65 24.75 o 4 7 2 181.69 190.86 31.51 o 5 7 2 972.12 930.28 73.25 o 6 7 2 257.64 302.75 48.21 o -6 8 2 361.10 343.28 49.88 o -5 8 2 112.63 101.48 32.94 o -4 8 2 1458.05 1665.39 59.87 o -3 8 2 14.21 26.99 18.53 o -2 8 2 2503.97 2570.14 42.77 o -1 8 2 84.33 53.09 14.46 o 0 8 2 250.20 270.59 22.68 o 1 8 2 39.71 69.08 18.65 o 2 8 2 2407.46 2392.98 46.61 o 3 8 2 21.53 14.81 14.36 o 4 8 2 1350.48 1536.02 60.34 o 5 8 2 133.07 96.04 41.71 o 6 8 2 408.16 439.30 49.14 o -5 9 2 301.47 243.59 48.23 o -4 9 2 21.93 17.89 29.53 o -3 9 2 542.80 437.87 43.91 o -2 9 2 53.86 75.86 25.44 o -1 9 2 657.87 664.83 29.36 o 0 9 2 472.56 435.93 25.69 o 1 9 2 662.00 687.09 31.07 o 2 9 2 68.22 94.30 23.43 o 3 9 2 572.65 539.32 37.74 o 4 9 2 20.80 30.27 24.36 o 5 9 2 317.74 268.11 46.14 o -5 10 2 113.60 116.62 42.53 o -4 10 2 179.78 216.52 45.00 o -3 10 2 55.56 79.18 43.78 o -2 10 2 675.87 644.65 65.31 o -1 10 2 525.54 521.09 61.19 o 0 10 2 8.08 14.79 14.02 o 1 10 2 505.67 449.15 26.53 o 2 10 2 825.63 869.48 49.89 o 3 10 2 67.35 82.67 30.46 o 4 10 2 189.60 219.20 51.55 o 5 10 2 141.88 105.77 34.49 o -4 11 2 2.17 39.47 25.95 o -3 11 2 101.22 71.27 32.13 o -2 11 2 391.24 348.31 42.45 o -1 11 2 38.14 57.57 29.37 o 0 11 2 788.68 801.65 48.14 o 1 11 2 65.64 53.02 19.59 o 2 11 2 373.38 388.08 43.80 o 3 11 2 44.27 52.53 26.58 o 4 11 2 2.94 33.95 38.82 o -3 12 2 61.62 107.06 41.19 o -2 12 2 366.06 299.22 44.29 o -1 12 2 441.08 406.00 43.85 o 0 12 2 0.97 28.14 23.64 o 1 12 2 420.87 398.68 56.94 o 2 12 2 358.82 283.38 39.58 o 3 12 2 74.92 130.80 40.27 o 2 0 3 59373.84 52563.18 203.19 o 3 0 3 0.13 10.78 4.58 o 4 0 3 12640.41 11780.78 40.53 o 5 0 3 172.82 139.97 11.93 o 6 0 3 1569.73 1593.01 26.78 o 7 0 3 0.73 17.84 14.16 o 8 0 3 61.62 97.64 27.07 o -8 1 3 89.50 98.45 35.36 o -7 1 3 13.69 87.63 28.19 o -6 1 3 44.07 31.56 11.47 o -5 1 3 5298.78 5100.75 37.27 o -4 1 3 267.82 254.18 12.22 o -3 1 3 3046.94 2582.47 24.13 o -2 1 3 1604.68 1554.00 13.41 o 2 1 3 1660.78 1645.09 16.09 o 3 1 3 2433.04 2063.11 15.76 o 4 1 3 263.89 252.37 10.82 o 5 1 3 5652.82 5390.11 32.33 o 6 1 3 34.74 23.62 10.38 o 7 1 3 42.83 156.79 23.73 o 8 1 3 96.64 98.53 37.37 o -8 2 3 2184.56 2243.35 104.53 o -7 2 3 35.24 35.36 21.29 o -6 2 3 6475.98 6403.57 62.81 o -5 2 3 365.86 354.05 19.95 o -4 2 3 2018.77 1785.25 28.80 o -3 2 3 2438.19 2377.73 25.50 o -2 2 3 44022.01 40351.13 208.38 o -1 2 3 6617.21 6408.24 37.93 o 1 2 3 6949.48 7112.59 253.32 o 2 2 3 47965.71 44691.01 482.80 o 3 2 3 2478.08 2464.60 21.50 o 4 2 3 1443.26 1341.99 25.11 o 5 2 3 395.91 362.80 15.39 o 6 2 3 6549.54 6286.33 93.78 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