#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225475.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_2225475_Fobs loop_ _publ_author_name 'Nirmala, P. G.' 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2,4-Dichloro-N-(4-chlorophenyl)benzenesulfonamide ; _journal_coeditor_code CI5064 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o918 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.510 _cell_angle_beta 77.960 _cell_angle_gamma 77.300 _cell_length_a 6.3925 _cell_length_b 10.5240 _cell_length_c 11.6840 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file ci5064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S108 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.18 _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' 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 1 0 0 132.91 135.19 0.73 o 2 0 0 268.52 284.70 1.58 o 3 0 0 82.96 90.37 0.82 o 4 0 0 82.62 95.32 0.70 o 5 0 0 243.65 241.69 1.75 o 6 0 0 8.00 6.23 0.76 o 7 0 0 11.60 12.17 1.42 o -7 1 0 55.56 57.19 1.31 o -6 1 0 82.37 86.51 1.35 o -5 1 0 40.39 43.44 1.35 o -4 1 0 390.81 389.06 4.22 o -3 1 0 494.05 485.48 3.10 o -2 1 0 241.37 250.67 0.99 o -1 1 0 554.78 588.21 1.84 o 1 1 0 906.75 983.57 8.74 o 2 1 0 5070.53 4932.55 19.18 o 3 1 0 1482.40 1509.05 3.19 o 4 1 0 390.03 401.74 1.52 o 5 1 0 7.05 8.71 0.78 o 6 1 0 6.37 5.44 0.69 o 7 1 0 80.72 79.22 2.12 o -7 2 0 9.53 6.41 0.88 o -6 2 0 137.17 140.32 2.41 o -5 2 0 86.18 94.52 1.98 o -4 2 0 42.83 43.47 1.28 o -3 2 0 175.92 197.16 2.43 o -2 2 0 1.57 5.62 0.50 o -1 2 0 21368.99 19364.20 48.35 o 0 2 0 1.43 4.22 0.21 o 1 2 0 541.36 584.84 3.67 o 2 2 0 2043.84 2059.71 5.97 o 3 2 0 0.03 0.53 0.22 o 4 2 0 41.61 32.82 0.53 o 5 2 0 50.83 40.84 0.59 o 6 2 0 4.12 6.87 0.58 o 7 2 0 30.94 29.42 1.61 o -7 3 0 2.46 2.63 1.30 o -6 3 0 45.84 47.64 1.71 o -5 3 0 1.74 2.61 1.12 o -4 3 0 413.40 439.45 3.33 o -3 3 0 85.11 78.99 1.43 o -2 3 0 1080.06 1191.06 4.12 o -1 3 0 535.96 555.23 2.34 o 0 3 0 229.76 251.43 2.44 o 1 3 0 6456.05 6106.56 32.04 o 2 3 0 2929.54 2958.40 3.69 o 3 3 0 16.95 13.49 0.45 o 4 3 0 36.81 37.86 0.51 o 5 3 0 18.64 17.05 0.55 o 6 3 0 243.44 232.40 2.54 o -6 4 0 96.61 106.59 2.42 o -5 4 0 8.63 8.70 1.15 o -4 4 0 86.51 85.96 1.84 o -3 4 0 0.63 0.75 0.86 o -2 4 0 5161.54 5225.45 9.07 o -1 4 0 116.01 129.96 1.31 o 0 4 0 137.24 134.84 1.93 o 1 4 0 298.17 291.90 1.28 o 2 4 0 552.33 604.77 3.11 o 3 4 0 0.26 1.32 0.32 o 4 4 0 1.65 4.79 3.19 o 5 4 0 45.28 46.23 0.87 o 6 4 0 12.81 14.42 1.00 o 7 4 0 10.43 11.28 1.43 o -6 5 0 28.41 29.11 1.63 o -5 5 0 7.51 6.40 1.25 o -4 5 0 70.35 73.54 1.90 o -3 5 0 65.12 62.74 1.60 o -2 5 0 258.71 267.06 2.32 o -1 5 0 237.74 270.88 2.01 o 0 5 0 632.41 592.62 1.44 o 1 5 0 130.28 105.99 1.39 o 2 5 0 4.74 10.20 4.80 o 3 5 0 840.35 843.25 8.99 o 4 5 0 0.78 0.11 0.48 o 5 5 0 95.16 93.49 1.94 o 6 5 0 97.09 112.60 2.29 o 7 5 0 47.41 52.90 2.01 o -6 6 0 22.63 21.69 1.64 o -5 6 0 7.87 10.25 1.27 o -4 6 0 28.83 22.51 1.41 o -3 6 0 1089.83 1082.49 5.38 o -2 6 0 65.31 63.31 1.36 o -1 6 0 8.31 6.67 0.70 o 0 6 0 42.70 34.45 0.58 o 1 6 0 24.99 34.32 1.86 o 2 6 0 285.00 299.17 1.71 o 3 6 0 104.05 100.26 1.74 o 4 6 0 70.85 69.65 1.76 o 5 6 0 13.92 11.69 1.21 o 6 6 0 11.98 13.46 1.35 o 7 6 0 30.83 32.55 1.89 o -5 7 0 22.94 23.58 1.69 o -4 7 0 17.09 18.61 1.37 o -3 7 0 13.27 12.60 1.17 o -2 7 0 18.30 15.82 1.00 o -1 7 0 362.85 368.69 4.51 o 0 7 0 246.16 242.07 2.06 o 1 7 0 43.68 43.36 0.76 o 2 7 0 110.81 119.10 3.24 o 3 7 0 0.02 0.33 0.56 o 4 7 0 115.17 107.77 2.02 o 5 7 0 193.04 199.85 2.88 o 6 7 0 43.08 48.60 1.93 o 7 7 0 0.01 0.60 1.37 o -5 8 0 3.83 2.82 1.24 o -4 8 0 193.11 199.55 2.96 o -3 8 0 7.99 9.89 1.13 o -2 8 0 3.22 3.15 0.97 o -1 8 0 439.27 437.28 9.50 o 0 8 0 20.80 20.26 1.08 o 1 8 0 112.81 100.20 1.11 o 2 8 0 31.72 37.91 0.86 o 3 8 0 20.69 21.02 1.14 o 4 8 0 14.35 14.45 1.20 o 5 8 0 47.92 53.24 1.79 o 6 8 0 54.86 53.43 2.04 o -4 9 0 0.05 0.83 1.20 o -3 9 0 3.22 1.63 0.99 o -2 9 0 103.79 117.55 5.64 o -1 9 0 25.02 27.71 1.23 o 0 9 0 191.87 168.47 2.31 o 1 9 0 230.58 227.40 2.59 o 2 9 0 50.05 35.80 1.30 o 3 9 0 182.46 167.92 2.41 o 4 9 0 171.39 177.91 2.63 o 5 9 0 17.81 21.71 1.61 o 6 9 0 9.91 13.35 1.53 o -3 10 0 11.15 11.37 1.34 o -2 10 0 11.10 12.21 1.24 o -1 10 0 0.59 0.40 1.02 o 0 10 0 0.21 1.70 0.97 o 1 10 0 5.11 5.48 1.05 o 2 10 0 5.76 9.03 1.13 o 3 10 0 2.31 1.01 0.69 o 4 10 0 0.57 -1.06 1.06 o 5 10 0 92.25 96.40 2.36 o -2 11 0 56.91 62.89 1.98 o -1 11 0 31.02 29.30 1.50 o 0 11 0 138.99 143.69 2.49 o 1 11 0 3.37 2.88 0.99 o 2 11 0 3.77 2.64 1.03 o 3 11 0 90.46 87.91 2.12 o 4 11 0 9.59 13.14 1.33 o 0 12 0 0.07 -1.14 1.14 o 1 12 0 9.98 6.59 1.22 o 2 12 0 16.62 15.88 1.33 o -4 -11 1 23.93 22.21 1.43 o -3 -11 1 5.14 3.76 1.16 o -2 -11 1 1.43 2.23 1.05 o -1 -11 1 0.48 1.08 0.95 o 0 -11 1 11.44 10.26 1.23 o 1 -11 1 0.21 0.58 1.14 o -5 -10 1 22.22 24.02 1.74 o -4 -10 1 30.94 34.02 1.71 o -3 -10 1 23.37 28.69 1.29 o -2 -10 1 171.63 159.82 2.52 o -1 -10 1 0.77 0.49 0.96 o 0 -10 1 4.60 0.86 0.99 o 1 -10 1 56.52 60.02 1.73 o 2 -10 1 83.87 82.77 2.05 o 3 -10 1 65.95 80.95 2.20 o -5 -9 1 12.85 13.24 1.59 o -4 -9 1 1.81 1.74 1.11 o -3 -9 1 61.50 55.42 1.16 o -2 -9 1 25.83 23.82 0.94 o -1 -9 1 8.51 9.31 1.00 o 0 -9 1 4.47 5.84 1.03 o 1 -9 1 16.45 14.00 1.13 o 2 -9 1 14.05 12.76 0.89 o 3 -9 1 3.61 4.77 1.12 o 4 -9 1 2.45 3.70 1.31 o -6 -8 1 13.62 15.18 1.55 o -5 -8 1 2.49 1.86 1.31 o -4 -8 1 107.92 120.40 2.26 o -3 -8 1 103.23 110.63 3.49 o -2 -8 1 3.95 4.28 0.59 o -1 -8 1 112.86 102.65 1.76 o 0 -8 1 332.10 319.83 2.88 o 1 -8 1 977.96 981.26 6.98 o 2 -8 1 166.24 162.22 2.27 o 3 -8 1 12.62 12.97 1.17 o 4 -8 1 85.17 86.26 2.17 o -6 -7 1 5.68 6.51 1.57 o -5 -7 1 0.29 -1.19 1.19 o -4 -7 1 3.87 7.55 1.08 o -3 -7 1 254.62 243.12 3.45 o -2 -7 1 0.04 1.13 0.89 o -1 -7 1 4.82 4.50 0.51 o 0 -7 1 10.58 7.85 2.06 o 1 -7 1 0.01 0.40 0.91 o 2 -7 1 19.52 17.59 1.06 o 3 -7 1 1.76 1.54 1.00 o 4 -7 1 330.80 332.32 3.56 o 5 -7 1 31.88 32.50 1.70 o -7 -6 1 11.86 8.81 1.60 o -6 -6 1 0.03 -1.30 1.30 o -5 -6 1 31.92 38.67 1.68 o -4 -6 1 97.49 122.45 2.12 o -3 -6 1 5.12 3.20 0.87 o -2 -6 1 306.36 266.26 1.84 o -1 -6 1 1554.75 1468.22 9.75 o 0 -6 1 423.19 411.23 2.73 o 1 -6 1 753.61 706.14 3.57 o 2 -6 1 212.18 199.22 2.22 o 3 -6 1 293.16 289.47 2.96 o 4 -6 1 67.97 66.40 1.79 o 5 -6 1 6.63 5.89 1.24 o 6 -6 1 0.01 -1.35 1.35 o -7 -5 1 10.80 11.10 1.46 o -6 -5 1 25.32 25.16 1.58 o -5 -5 1 50.09 47.78 1.59 o -4 -5 1 395.41 367.92 3.29 o -3 -5 1 334.60 321.75 2.72 o -2 -5 1 4.21 4.65 0.36 o -1 -5 1 456.39 500.29 7.62 o 0 -5 1 12.13 10.01 0.38 o 1 -5 1 503.93 496.81 2.78 o 2 -5 1 4.38 5.22 0.79 o 3 -5 1 1848.95 1816.27 6.56 o 4 -5 1 202.56 204.70 2.66 o 5 -5 1 77.61 82.84 2.06 o 6 -5 1 50.55 54.59 2.01 o -7 -4 1 10.41 8.46 1.44 o -6 -4 1 25.90 26.38 1.45 o -5 -4 1 18.51 25.53 1.26 o -4 -4 1 2.63 2.14 0.41 o -3 -4 1 638.19 598.58 6.85 o -2 -4 1 2768.19 2767.32 4.52 o -1 -4 1 2409.09 2479.02 4.33 o 0 -4 1 466.71 440.49 2.06 o 1 -4 1 9.57 6.10 0.49 o 2 -4 1 0.21 0.00 0.89 o 3 -4 1 640.63 654.48 3.82 o 4 -4 1 2.70 2.30 1.01 o 5 -4 1 34.30 36.37 1.49 o 6 -4 1 54.29 54.54 2.01 o -7 -3 1 0.78 0.59 1.18 o -6 -3 1 24.95 30.65 1.46 o -5 -3 1 52.33 46.57 1.95 o -4 -3 1 86.03 84.08 1.42 o -3 -3 1 0.01 0.49 0.32 o -2 -3 1 134.43 138.47 0.78 o -1 -3 1 16.39 14.21 0.39 o 0 -3 1 1860.93 1861.43 7.46 o 1 -3 1 933.87 998.94 9.01 o 2 -3 1 2705.79 2705.61 6.23 o 3 -3 1 276.52 281.32 2.43 o 4 -3 1 494.05 481.66 3.51 o 5 -3 1 109.59 110.23 2.11 o 6 -3 1 47.15 43.72 1.67 o 7 -3 1 3.33 2.69 1.19 o -7 -2 1 5.68 2.45 1.13 o -6 -2 1 4.11 1.57 0.74 o -5 -2 1 60.86 59.79 0.89 o -4 -2 1 384.16 356.53 1.72 o -3 -2 1 4386.33 4390.66 7.07 o -2 -2 1 3580.73 3600.53 11.02 o -1 -2 1 2858.17 2850.53 2.61 o 0 -2 1 193.07 215.75 1.42 o 1 -2 1 291.60 339.95 4.16 o 2 -2 1 955.64 966.53 6.24 o 3 -2 1 379.59 405.18 2.66 o 4 -2 1 35.10 35.78 1.12 o 5 -2 1 659.79 735.13 4.54 o 6 -2 1 8.43 8.79 1.22 o 7 -2 1 16.12 15.30 0.98 o -7 -1 1 18.91 19.41 1.39 o -6 -1 1 38.76 33.80 0.93 o -5 -1 1 85.45 87.56 1.09 o -4 -1 1 37.77 38.56 0.49 o -3 -1 1 294.05 262.78 1.06 o -2 -1 1 972.65 958.97 3.31 o -1 -1 1 2553.36 2572.54 12.39 o 0 -1 1 127.44 133.81 0.77 o 1 -1 1 6905.66 6682.64 40.66 o 2 -1 1 109.26 117.18 1.12 o 3 -1 1 40.88 33.99 0.92 o 4 -1 1 553.67 516.47 3.19 o 5 -1 1 92.09 90.39 1.75 o 6 -1 1 2.35 3.02 1.49 o 7 -1 1 7.46 7.55 0.93 o -7 0 1 16.64 16.93 0.94 o -6 0 1 86.71 93.79 1.33 o -5 0 1 400.37 391.21 2.41 o -4 0 1 1410.96 1398.94 5.54 o -3 0 1 663.84 688.89 2.05 o -2 0 1 231.98 253.45 1.45 o -1 0 1 207.51 203.44 0.97 o 1 0 1 1445.61 1449.58 1.78 o 2 0 1 703.99 756.66 3.40 o 3 0 1 95.66 98.47 0.64 o 4 0 1 1.87 1.90 0.32 o 5 0 1 14.89 18.67 0.62 o 6 0 1 236.95 230.53 11.24 o 7 0 1 12.81 15.55 1.60 o -7 1 1 21.38 20.55 1.02 o -6 1 1 4.84 1.66 0.84 o -5 1 1 3.68 4.18 0.92 o -4 1 1 977.58 976.14 2.85 o -3 1 1 559.89 554.49 2.38 o -2 1 1 1869.17 1859.80 4.20 o -1 1 1 290.67 322.16 1.37 o 1 1 1 2431.01 2402.05 9.05 o 2 1 1 915.87 891.15 2.57 o 3 1 1 278.97 221.10 0.85 o 4 1 1 155.87 173.70 1.80 o 5 1 1 84.70 77.73 0.74 o 6 1 1 10.92 11.63 0.64 o 7 1 1 41.63 46.92 1.81 o -7 2 1 10.83 12.51 0.92 o -6 2 1 170.57 176.46 2.64 o -5 2 1 1219.53 1209.05 5.69 o -4 2 1 153.24 148.53 1.99 o -3 2 1 6.35 6.02 0.36 o -2 2 1 627.60 651.90 2.73 o -1 2 1 1508.69 1584.16 3.43 o 0 2 1 2894.91 2962.82 13.85 o 1 2 1 99.67 128.61 0.93 o 2 2 1 458.88 448.46 2.11 o 3 2 1 3.91 5.51 0.24 o 4 2 1 56.66 55.69 0.53 o 5 2 1 363.86 355.77 1.57 o 6 2 1 6.42 6.28 0.58 o 7 2 1 26.44 21.63 1.53 o -7 3 1 8.22 8.91 0.97 o -6 3 1 18.45 20.19 1.45 o -5 3 1 500.68 534.56 4.02 o -4 3 1 204.78 197.39 2.31 o -3 3 1 1275.77 1264.60 4.79 o -2 3 1 1143.65 1311.55 4.34 o -1 3 1 561.63 591.37 2.37 o 0 3 1 411.11 436.89 2.04 o 1 3 1 1252.50 1233.79 3.35 o 2 3 1 2859.49 2754.02 12.64 o 3 3 1 719.72 750.67 2.36 o 4 3 1 116.47 126.97 0.85 o 5 3 1 91.43 90.37 1.18 o 6 3 1 193.87 191.42 1.42 o 7 3 1 3.84 1.58 1.00 o -6 4 1 112.88 108.48 2.40 o -5 4 1 0.15 0.36 1.04 o -4 4 1 150.57 162.86 2.19 o -3 4 1 226.96 247.66 2.36 o -2 4 1 14.77 8.52 0.86 o -1 4 1 43.44 54.90 0.90 o 0 4 1 498.22 533.82 4.11 o 1 4 1 283.79 332.12 1.32 o 2 4 1 112.79 113.46 1.33 o 3 4 1 142.37 136.06 1.03 o 4 4 1 1245.95 1244.38 3.34 o 5 4 1 15.55 19.68 1.02 o 6 4 1 46.93 48.29 1.01 o 7 4 1 74.82 71.72 1.32 o -6 5 1 41.95 47.08 1.92 o -5 5 1 82.15 83.40 2.02 o -4 5 1 629.43 624.60 4.29 o -3 5 1 374.78 387.55 3.15 o -2 5 1 26.30 28.25 1.02 o -1 5 1 133.66 135.52 1.43 o 0 5 1 115.97 107.65 0.84 o 1 5 1 1164.89 1124.20 1.76 o 2 5 1 116.92 124.60 2.12 o 3 5 1 0.65 0.60 0.43 o 4 5 1 6.25 9.56 3.73 o 5 5 1 27.92 26.19 0.77 o 6 5 1 4.52 5.81 0.69 o 7 5 1 0.24 0.06 1.28 o -6 6 1 0.13 -1.08 1.55 o -5 6 1 0.61 0.94 1.15 o -4 6 1 67.43 70.69 1.74 o -3 6 1 62.02 69.75 1.66 o -2 6 1 7.69 7.68 0.84 o -1 6 1 537.59 533.00 2.93 o 0 6 1 53.40 58.50 0.53 o 1 6 1 41.98 35.77 0.62 o 2 6 1 17.43 26.62 1.05 o 3 6 1 1564.75 1537.79 5.11 o 4 6 1 488.23 491.24 3.86 o 5 6 1 155.67 142.76 2.26 o 6 6 1 35.27 36.24 1.62 o 7 6 1 4.04 3.59 1.40 o -5 7 1 106.79 112.46 2.48 o -4 7 1 54.01 57.60 1.75 o -3 7 1 113.57 113.64 2.01 o -2 7 1 98.28 104.18 1.76 o -1 7 1 545.41 559.14 2.32 o 0 7 1 207.38 197.23 2.55 o 1 7 1 15.32 13.30 1.66 o 2 7 1 31.43 29.05 1.63 o 3 7 1 8.36 12.27 0.97 o 4 7 1 92.86 88.87 1.81 o 5 7 1 205.94 193.48 2.76 o 6 7 1 16.82 21.03 1.52 o 7 7 1 117.36 127.65 2.77 o -5 8 1 1.30 -0.18 1.27 o -4 8 1 3.69 5.06 1.17 o -3 8 1 8.04 7.46 1.21 o -2 8 1 191.40 184.39 2.35 o -1 8 1 27.86 23.79 1.47 o 0 8 1 25.36 29.62 1.16 o 1 8 1 11.88 7.23 0.56 o 2 8 1 1084.91 1050.41 18.83 o 3 8 1 1.01 1.56 0.64 o 4 8 1 24.99 17.97 1.16 o 5 8 1 6.58 12.70 1.32 o 6 8 1 3.26 5.50 1.49 o -4 9 1 7.53 5.55 1.22 o -3 9 1 0.56 -0.19 0.92 o -2 9 1 87.01 89.12 2.39 o -1 9 1 4.36 5.68 0.92 o 0 9 1 94.36 105.45 1.84 o 1 9 1 1.77 0.73 0.96 o 2 9 1 0.83 4.65 1.27 o 3 9 1 11.82 14.62 0.80 o 4 9 1 56.96 47.97 1.60 o 5 9 1 33.19 36.76 1.64 o 6 9 1 80.53 86.68 2.35 o -3 10 1 59.25 64.30 3.44 o -2 10 1 5.26 2.37 1.08 o -1 10 1 0.09 0.19 0.99 o 0 10 1 0.09 0.53 0.93 o 1 10 1 580.01 573.18 4.25 o 2 10 1 40.37 44.67 1.58 o 3 10 1 12.58 7.68 0.74 o 4 10 1 9.82 12.05 1.28 o 5 10 1 0.02 2.70 1.39 o -2 11 1 32.99 34.92 1.58 o -1 11 1 0.02 0.40 1.06 o 0 11 1 0.18 2.30 1.13 o 1 11 1 38.38 37.71 1.47 o 2 11 1 1.63 1.92 0.99 o 3 11 1 39.12 42.65 2.85 o 4 11 1 22.44 20.78 1.50 o 5 11 1 44.45 47.02 1.87 o -1 12 1 14.87 10.64 1.32 o 0 12 1 111.56 116.80 2.39 o 1 12 1 38.61 41.10 1.63 o 2 12 1 6.12 5.82 1.16 o 3 12 1 23.68 21.35 1.46 o -3 -11 2 2.57 3.98 1.23 o -2 -11 2 0.83 0.25 1.05 o -1 -11 2 0.96 1.10 1.02 o 0 -11 2 1.28 -0.87 1.18 o 1 -11 2 30.02 32.41 1.56 o -4 -10 2 30.23 23.27 1.66 o -3 -10 2 4.18 2.15 0.79 o -2 -10 2 114.83 117.58 2.28 o -1 -10 2 9.11 8.48 1.12 o 0 -10 2 10.23 11.01 1.15 o 1 -10 2 13.39 12.40 1.22 o 2 -10 2 0.89 1.87 1.15 o -5 -9 2 0.24 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