#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:57:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181207 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228666.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_2228666_Fobs loop_ _publ_author_name 'Suchetan, P. A.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; 4-Chloro-N-(2-methylbenzoyl)benzenesulfonamide ; _journal_coeditor_code BT5427 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o22 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.780 _cell_angle_beta 73.840 _cell_angle_gamma 84.620 _cell_length_a 6.4328 _cell_length_b 10.3430 _cell_length_c 11.2070 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file bt5427Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DAS28 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.78 _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 0 316.94 376.77 23.81 o 2 0 0 134.87 198.84 11.35 o 3 0 0 1028.52 1252.84 65.67 o 4 0 0 247.94 285.16 15.60 o 5 0 0 142.35 160.09 2.61 o 6 0 0 76.53 79.12 1.91 o 7 0 0 6.66 5.59 0.45 o -7 1 0 0.83 0.17 0.50 o -6 1 0 98.08 103.21 2.12 o -5 1 0 259.68 293.43 3.52 o -4 1 0 48.20 52.42 0.94 o -3 1 0 0.84 0.38 0.22 o -2 1 0 487.99 594.61 16.41 o -1 1 0 8678.10 8858.48 341.59 o 0 1 0 754.66 632.74 7.82 o 1 1 0 210.27 236.43 21.58 o 2 1 0 922.73 825.66 216.42 o 3 1 0 496.08 521.26 106.62 o 4 1 0 4.46 6.56 0.33 o 5 1 0 12.77 15.73 0.76 o 6 1 0 3.18 3.03 0.57 o 7 1 0 3.36 2.91 0.42 o -7 2 0 0.09 0.13 0.44 o -6 2 0 69.56 69.50 1.77 o -5 2 0 241.63 276.11 3.41 o -4 2 0 91.95 88.39 1.74 o -3 2 0 34.80 38.40 1.45 o -2 2 0 359.98 442.93 25.79 o -1 2 0 365.39 395.88 17.32 o 0 2 0 25.66 17.31 0.29 o 1 2 0 748.00 740.19 34.72 o 2 2 0 648.49 715.92 57.48 o 3 2 0 27.56 28.27 2.11 o 4 2 0 37.91 34.97 10.23 o 5 2 0 77.94 91.48 1.99 o 6 2 0 20.15 22.04 0.87 o 7 2 0 15.87 13.35 0.63 o -7 3 0 4.52 3.91 0.37 o -6 3 0 131.40 134.02 2.32 o -5 3 0 61.82 63.20 1.73 o -4 3 0 186.72 200.83 2.66 o -3 3 0 81.56 76.62 3.59 o -2 3 0 7.32 4.53 0.31 o -1 3 0 0.05 1.23 0.15 o 0 3 0 442.59 408.20 4.70 o 1 3 0 1.09 2.89 0.17 o 2 3 0 478.35 517.71 2.30 o 3 3 0 316.00 343.50 19.89 o 4 3 0 16.03 24.49 0.50 o 5 3 0 87.49 92.71 2.08 o 6 3 0 3.47 3.50 0.62 o 7 3 0 54.74 46.90 1.19 o -6 4 0 0.42 -0.42 0.42 o -5 4 0 186.30 199.17 2.95 o -4 4 0 69.54 72.27 1.67 o -3 4 0 165.85 166.56 12.22 o -2 4 0 26.27 36.63 1.84 o -1 4 0 393.00 356.89 9.57 o 0 4 0 94.88 79.48 1.16 o 1 4 0 301.88 272.86 5.44 o 2 4 0 26.64 30.83 0.84 o 3 4 0 121.34 132.18 1.33 o 4 4 0 10.52 9.91 0.77 o 5 4 0 2.12 2.39 0.54 o 6 4 0 59.90 64.02 1.73 o 7 4 0 2.34 2.43 0.42 o -6 5 0 9.56 10.09 0.50 o -5 5 0 0.21 0.72 0.42 o -4 5 0 78.02 76.76 1.78 o -3 5 0 47.07 47.17 2.86 o -2 5 0 10.50 17.05 0.92 o -1 5 0 63.05 36.84 0.64 o 0 5 0 58.50 47.18 0.68 o 1 5 0 97.79 81.81 2.44 o 2 5 0 205.30 186.54 2.80 o 3 5 0 266.04 278.27 8.00 o 4 5 0 22.07 22.83 0.54 o 5 5 0 0.72 -0.27 0.74 o 6 5 0 88.41 81.53 1.80 o -6 6 0 10.82 10.85 0.51 o -5 6 0 8.71 8.15 0.53 o -4 6 0 70.90 74.79 1.83 o -3 6 0 55.40 58.70 3.30 o -2 6 0 8.69 24.04 3.07 o -1 6 0 72.74 68.16 1.32 o 0 6 0 23.10 18.42 0.39 o 1 6 0 474.03 425.41 2.50 o 2 6 0 1534.81 1538.34 21.47 o 3 6 0 20.13 21.35 0.67 o 4 6 0 0.66 0.39 0.36 o 5 6 0 214.81 219.75 3.08 o 6 6 0 18.84 14.59 0.62 o -5 7 0 2.90 3.11 0.42 o -4 7 0 0.25 0.30 0.54 o -3 7 0 34.58 35.90 2.72 o -2 7 0 109.79 112.39 4.86 o -1 7 0 12.66 12.36 0.37 o 0 7 0 336.59 305.56 5.10 o 1 7 0 719.05 679.42 3.63 o 2 7 0 278.73 257.25 2.20 o 3 7 0 17.69 17.21 0.58 o 4 7 0 189.00 187.66 2.02 o 5 7 0 0.03 0.21 0.61 o 6 7 0 3.28 3.21 0.42 o -5 8 0 0.08 0.70 0.31 o -4 8 0 47.26 45.57 1.19 o -3 8 0 65.64 61.33 1.27 o -2 8 0 32.99 31.80 1.69 o -1 8 0 239.10 232.92 6.90 o 0 8 0 3.56 2.52 0.72 o 1 8 0 126.93 124.05 2.95 o 2 8 0 297.24 285.72 4.06 o 3 8 0 151.71 144.36 1.77 o 4 8 0 11.32 12.19 0.44 o 5 8 0 3.65 4.22 0.42 o -4 9 0 74.01 73.69 1.51 o -3 9 0 0.42 0.64 0.33 o -2 9 0 209.53 206.02 5.59 o -1 9 0 35.89 36.91 0.81 o 0 9 0 34.66 36.07 0.76 o 1 9 0 54.16 54.76 1.49 o 2 9 0 331.40 328.08 2.73 o 3 9 0 18.64 19.03 0.50 o 4 9 0 6.93 6.39 0.32 o 5 9 0 10.74 12.27 0.48 o -3 10 0 58.28 58.89 1.84 o -2 10 0 5.83 6.33 0.34 o -1 10 0 3.58 4.09 0.32 o 0 10 0 0.32 0.73 0.34 o 1 10 0 221.43 224.12 2.17 o 2 10 0 5.40 5.56 0.34 o 3 10 0 2.22 1.83 0.26 o 4 10 0 25.02 25.53 0.81 o -2 11 0 0.08 0.27 0.26 o -1 11 0 3.67 3.59 0.28 o 0 11 0 0.26 0.04 0.33 o 1 11 0 1.81 1.77 0.40 o 2 11 0 1.98 1.57 0.23 o 3 11 0 3.11 2.62 0.25 o 0 12 0 3.30 4.24 0.25 o 1 12 0 2.41 2.07 0.21 o -2 -11 1 1.12 1.47 0.24 o -1 -11 1 1.58 1.63 0.24 o 0 -11 1 12.96 14.76 0.40 o 1 -11 1 0.32 0.35 0.25 o 2 -11 1 0.12 -0.21 0.28 o -4 -10 1 7.85 6.90 0.29 o -3 -10 1 6.91 8.25 0.32 o -2 -10 1 2.75 2.44 0.30 o -1 -10 1 48.63 52.54 1.06 o 0 -10 1 155.97 156.86 2.07 o 1 -10 1 6.78 6.07 0.34 o 2 -10 1 28.65 30.70 0.65 o 3 -10 1 99.09 100.23 4.29 o -4 -9 1 23.69 26.57 0.54 o -3 -9 1 1.71 1.49 0.29 o -2 -9 1 94.08 99.34 1.47 o -1 -9 1 395.84 388.79 4.17 o 0 -9 1 1.11 0.33 0.44 o 1 -9 1 29.89 25.99 1.11 o 2 -9 1 257.87 257.02 6.54 o 3 -9 1 0.57 0.07 0.33 o 4 -9 1 34.73 36.21 0.97 o -5 -8 1 0.93 1.28 0.31 o -4 -8 1 13.09 13.31 0.42 o -3 -8 1 42.73 42.64 0.86 o -2 -8 1 0.15 0.27 0.40 o -1 -8 1 0.24 0.04 0.26 o 0 -8 1 32.03 31.08 0.95 o 1 -8 1 147.22 131.20 3.93 o 2 -8 1 0.52 0.18 0.37 o 3 -8 1 37.27 39.71 1.23 o 4 -8 1 4.66 3.99 0.47 o 5 -8 1 16.62 16.06 0.57 o -5 -7 1 27.05 27.10 0.83 o -4 -7 1 16.99 16.67 0.49 o -3 -7 1 102.40 103.90 1.47 o -2 -7 1 60.88 61.75 1.11 o -1 -7 1 6.30 5.02 0.32 o 0 -7 1 187.06 179.68 3.60 o 1 -7 1 21.96 22.44 0.47 o 2 -7 1 61.16 61.82 1.09 o 3 -7 1 102.11 106.11 4.46 o 4 -7 1 28.27 28.28 0.84 o 5 -7 1 146.58 154.98 2.33 o -6 -6 1 3.89 4.13 0.45 o -5 -6 1 87.47 85.27 1.86 o -4 -6 1 78.90 73.04 2.17 o -3 -6 1 255.41 251.22 5.43 o -2 -6 1 64.75 59.46 1.01 o -1 -6 1 143.18 139.01 1.43 o 0 -6 1 210.97 207.47 3.59 o 1 -6 1 20.27 16.90 0.68 o 2 -6 1 0.97 0.21 0.97 o 3 -6 1 14.41 16.75 1.01 o 4 -6 1 85.28 83.74 1.95 o 5 -6 1 107.70 99.83 2.05 o 6 -6 1 0.94 1.66 0.35 o -6 -5 1 56.50 51.52 1.41 o -5 -5 1 102.66 94.81 2.08 o -4 -5 1 62.44 57.79 5.24 o -3 -5 1 1.90 1.27 0.26 o -2 -5 1 2.00 2.57 0.26 o -1 -5 1 2065.11 1904.55 6.38 o 0 -5 1 100.05 112.22 1.74 o 1 -5 1 422.91 429.53 13.03 o 2 -5 1 26.32 28.00 1.19 o 3 -5 1 19.69 21.20 1.63 o 4 -5 1 181.44 167.11 2.64 o 5 -5 1 68.86 61.72 1.69 o 6 -5 1 0.53 0.00 0.52 o -6 -4 1 81.64 58.98 1.56 o -5 -4 1 11.11 9.29 0.66 o -4 -4 1 0.12 0.57 0.74 o -3 -4 1 88.06 71.58 8.29 o -2 -4 1 730.79 584.91 9.05 o -1 -4 1 687.62 640.55 14.77 o 0 -4 1 267.18 270.39 1.54 o 1 -4 1 840.28 772.59 27.78 o 2 -4 1 378.34 378.77 20.34 o 3 -4 1 5.19 7.79 0.31 o 4 -4 1 156.56 136.29 2.30 o 5 -4 1 207.97 219.60 3.08 o 6 -4 1 17.12 17.84 0.70 o -7 -3 1 47.47 27.07 0.74 o -6 -3 1 0.16 -0.31 0.72 o -5 -3 1 32.55 24.28 0.85 o -4 -3 1 90.86 25.64 19.86 o -3 -3 1 85.80 46.83 31.52 o -2 -3 1 188.11 157.26 31.25 o -1 -3 1 456.83 402.37 3.07 o 0 -3 1 2150.56 1728.43 34.93 o 1 -3 1 948.22 834.91 31.52 o 2 -3 1 288.54 307.40 17.13 o 3 -3 1 90.87 121.70 7.38 o 4 -3 1 1178.83 1327.05 7.85 o 5 -3 1 10.23 12.66 0.69 o 6 -3 1 64.70 69.31 1.73 o 7 -3 1 21.81 19.21 0.61 o -7 -2 1 2.29 2.19 0.35 o -6 -2 1 20.01 17.12 0.75 o -5 -2 1 56.21 55.98 1.67 o -4 -2 1 24.44 23.21 12.91 o -3 -2 1 395.85 85.38 81.30 o -2 -2 1 26.30 12.30 7.46 o -1 -2 1 26.62 23.75 2.45 o 0 -2 1 99.02 84.76 0.61 o 1 -2 1 401.46 349.53 12.82 o 2 -2 1 6.76 14.37 0.53 o 3 -2 1 977.02 1133.85 52.96 o 4 -2 1 345.08 427.31 3.76 o 5 -2 1 10.93 12.66 0.62 o 6 -2 1 30.89 28.74 0.90 o 7 -2 1 0.54 0.84 0.34 o -7 -1 1 2.01 0.15 0.49 o -6 -1 1 50.69 45.37 1.28 o -5 -1 1 0.50 1.27 0.53 o -4 -1 1 224.69 192.73 100.44 o -3 -1 1 9.61 11.45 6.36 o -2 -1 1 141.43 41.60 33.11 o -1 -1 1 2778.66 679.26 656.68 o 0 -1 1 43.99 36.65 0.38 o 1 -1 1 2514.79 2683.41 153.23 o 2 -1 1 13.32 16.33 0.89 o 3 -1 1 54.27 72.70 1.94 o 4 -1 1 22.69 30.72 0.63 o 5 -1 1 97.55 107.96 2.11 o 6 -1 1 5.63 5.70 0.57 o 7 -1 1 22.66 20.43 0.65 o -7 0 1 2.02 2.16 0.37 o -6 0 1 1.41 -0.19 0.73 o -5 0 1 150.46 181.16 2.79 o -4 0 1 207.59 211.79 40.90 o -3 0 1 325.95 337.65 85.27 o -2 0 1 339.45 313.65 121.63 o -1 0 1 50.44 47.57 16.34 o 0 0 1 2118.36 1844.87 8.40 o 1 0 1 2231.10 2678.64 122.73 o 2 0 1 31.65 26.08 0.42 o 3 0 1 45.98 67.59 0.81 o 4 0 1 264.08 352.66 8.04 o 5 0 1 81.75 89.92 1.93 o 6 0 1 54.71 62.27 1.74 o 7 0 1 68.34 54.97 1.40 o -7 1 1 3.46 1.28 0.39 o -6 1 1 9.81 9.45 0.62 o -5 1 1 196.14 219.91 3.05 o -4 1 1 6.54 3.75 0.62 o -3 1 1 210.44 236.69 6.90 o -2 1 1 168.96 245.82 6.97 o -1 1 1 2434.91 2854.95 171.79 o 0 1 1 76.59 73.06 1.29 o 1 1 1 554.48 756.90 18.11 o 2 1 1 34.12 61.49 1.91 o 3 1 1 198.05 276.21 16.10 o 4 1 1 22.60 18.20 0.82 o 5 1 1 9.36 12.02 0.70 o 6 1 1 105.72 119.91 2.36 o 7 1 1 57.21 47.95 1.32 o -7 2 1 10.87 8.45 0.44 o -6 2 1 47.13 47.51 1.27 o -5 2 1 164.55 179.65 2.81 o -4 2 1 591.10 666.70 5.08 o -3 2 1 1.75 0.98 0.23 o -2 2 1 0.78 5.55 1.08 o -1 2 1 7568.26 8013.17 358.84 o 0 2 1 23.64 23.82 0.33 o 1 2 1 1000.81 1185.90 45.49 o 2 2 1 404.77 592.55 7.13 o 3 2 1 2.50 9.41 0.31 o 4 2 1 0.09 0.49 0.27 o 5 2 1 8.34 8.91 0.68 o 6 2 1 76.40 86.57 2.08 o 7 2 1 11.00 9.30 0.56 o -6 3 1 54.62 54.34 1.50 o -5 3 1 291.77 298.94 3.64 o -4 3 1 50.18 49.25 1.39 o -3 3 1 0.01 -0.19 0.31 o -2 3 1 1052.81 1130.87 56.73 o -1 3 1 408.64 407.01 14.60 o 0 3 1 547.59 449.31 4.79 o 1 3 1 4204.55 4294.62 54.14 o 2 3 1 464.44 536.79 18.17 o 3 3 1 165.55 251.55 3.12 o 4 3 1 73.31 106.69 2.77 o 5 3 1 30.63 38.06 1.10 o 6 3 1 24.42 25.56 0.94 o 7 3 1 9.21 8.93 0.54 o -6 4 1 27.20 24.12 0.72 o -5 4 1 38.89 38.94 1.13 o -4 4 1 30.30 32.18 1.01 o -3 4 1 511.26 603.33 36.79 o -2 4 1 168.85 192.04 10.10 o -1 4 1 278.35 271.91 12.22 o 0 4 1 1302.82 1155.86 18.44 o 1 4 1 318.10 291.67 1.89 o 2 4 1 290.72 309.87 6.75 o 3 4 1 214.76 269.91 2.64 o 4 4 1 29.11 37.03 1.29 o 5 4 1 42.73 49.76 1.37 o 6 4 1 64.36 63.00 1.78 o 7 4 1 0.77 1.10 0.46 o -6 5 1 24.68 24.86 0.71 o -5 5 1 11.99 10.73 0.60 o -4 5 1 49.80 52.06 1.50 o -3 5 1 55.58 61.61 4.93 o -2 5 1 72.09 82.74 3.03 o -1 5 1 168.73 182.08 4.15 o 0 5 1 78.95 64.88 1.69 o 1 5 1 183.45 189.43 3.56 o 2 5 1 424.62 466.44 9.82 o 3 5 1 594.49 630.82 5.12 o 4 5 1 49.37 59.93 1.10 o 5 5 1 55.20 62.92 1.71 o 6 5 1 113.87 99.02 2.00 o 7 5 1 24.78 19.20 0.61 o -6 6 1 15.66 14.75 0.52 o -5 6 1 2.33 1.71 0.41 o -4 6 1 26.92 29.89 0.86 o -3 6 1 36.94 37.75 2.60 o -2 6 1 48.15 39.18 2.10 o -1 6 1 11.37 8.67 0.54 o 0 6 1 15.16 11.49 0.31 o 1 6 1 68.77 64.16 0.91 o 2 6 1 1181.88 1211.21 4.96 o 3 6 1 2.93 2.21 0.27 o 4 6 1 2.21 2.30 0.32 o 5 6 1 128.89 143.21 2.51 o 6 6 1 77.07 68.97 1.61 o -5 7 1 0.26 0.26 0.52 o -4 7 1 1.72 0.57 0.61 o -3 7 1 220.77 225.90 8.50 o -2 7 1 135.97 119.76 4.48 o -1 7 1 36.63 33.78 1.01 o 0 7 1 15.78 12.92 0.62 o 1 7 1 37.36 40.59 0.84 o 2 7 1 270.57 259.44 2.16 o 3 7 1 15.20 16.11 0.46 o 4 7 1 2.12 3.74 0.35 o 5 7 1 54.93 52.64 1.50 o 6 7 1 6.96 6.94 0.46 o -5 8 1 1.03 0.87 0.32 o -4 8 1 29.48 30.08 0.90 o -3 8 1 227.18 223.24 11.15 o -2 8 1 67.75 66.68 3.24 o -1 8 1 16.55 13.95 0.76 o 0 8 1 43.81 43.09 1.72 o 1 8 1 843.43 822.24 16.47 o 2 8 1 17.57 19.26 0.63 o 3 8 1 1.58 1.59 0.36 o 4 8 1 9.36 11.75 0.44 o 5 8 1 12.88 10.87 0.54 o -4 9 1 88.13 84.36 1.61 o -3 9 1 14.77 12.52 0.61 o -2 9 1 61.83 61.99 4.21 o -1 9 1 4.61 3.86 0.35 o 0 9 1 612.18 618.82 16.13 o 1 9 1 62.92 59.66 1.17 o 2 9 1 0.10 0.20 0.41 o 3 9 1 154.66 150.78 1.79 o 4 9 1 29.66 28.27 0.60 o 5 9 1 0.04 -0.41 0.44 o -3 10 1 23.40 23.65 0.53 o -2 10 1 8.42 9.80 0.38 o -1 10 1 58.91 60.67 1.16 o 0 10 1 0.22 0.59 0.30 o 1 10 1 5.98 6.25 0.38 o 2 10 1 64.03 63.62 1.76 o 3 10 1 2.61 2.16 0.44 o 4 10 1 0.60 0.82 0.21 o -2 11 1 0.56 0.60 0.45 o -1 11 1 2.69 2.32 0.26 o 0 11 1 0.15 0.74 0.25 o 1 11 1 7.96 9.31 0.36 o 2 11 1 12.30 12.32 0.53 o 3 11 1 1.62 1.81 0.25 o -1 12 1 8.36 8.79 0.31 o 0 12 1 9.29 10.95 0.34 o 1 12 1 0.39 0.55 0.19 o -2 -11 2 30.63 26.99 0.52 o -1 -11 2 42.56 46.48 0.83 o 0 -11 2 0.37 -0.30 0.30 o 1 -11 2 2.93 3.09 0.26 o 2 -11 2 14.50 14.40 0.56 o -3 -10 2 20.10 19.80 0.45 o -2 -10 2 127.04 136.24 1.53 o -1 -10 2 2.98 4.30 0.33 o 0 -10 2 23.53 21.16 0.50 o 1 -10 2 17.69 19.94 0.48 o 2 -10 2 7.55 7.66 0.34 o 3 -10 2 20.96 19.49 0.44 o -4 -9 2 1.16 1.42 0.26 o -3 -9 2 61.62 61.28 1.07 o -2 -9 2 4.36 6.47 0.37 o -1 -9 2 41.73 41.20 0.86 o 0 -9 2 32.32 34.84 0.78 o 1 -9 2 57.12 57.77 1.65 o 2 -9 2 7.83 7.20 0.59 o 3 -9 2 8.61 7.32 0.50 o 4 -9 2 19.92 21.09 0.60 o -5 -8 2 12.15 10.93 0.48 o -4 -8 2 20.20 19.61 0.96 o -3 -8 2 10.01 10.48 0.41 o -2 -8 2 10.61 9.12 0.43 o -1 -8 2 547.64 522.11 3.61 o 0 -8 2 24.42 20.61 0.51 o 1 -8 2 2.38 2.07 0.30 o 2 -8 2 15.30 11.72 0.43 o 3 -8 2 109.06 110.20 1.90 o 4 -8 2 61.12 57.89 1.49 o 5 -8 2 0.35 0.88 0.31 o -5 -7 2 23.90 25.54 0.78 o -4 -7 2 15.45 15.61 0.48 o -3 -7 2 7.28 7.60 0.58 o -2 -7 2 646.02 615.05 3.74 o -1 -7 2 4.45 6.38 0.96 o 0 -7 2 34.33 28.54 0.59 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