#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/28/2212853.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_2212853_Fobs loop_ _publ_author_name 'Cheng, Hua-Long' 'Zhang, Shu-Qin' 'Huang, Chun-Fang' _publ_section_title ; 2-Nitrobenzenesulfonamide ; _journal_coeditor_code DN2143 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1979 _journal_page_last o1980 _journal_volume 63 _journal_year 2007 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.872 _cell_angle_gamma 90.000 _cell_length_a 7.4776 _cell_length_b 14.6555 _cell_length_c 7.3996 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file dn2143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.44 _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' 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 1 -9 88.39 89.68 2.67 o 1 1 -9 119.31 122.74 3.85 o 3 1 -9 162.48 169.80 3.45 o -2 2 -9 25.00 25.96 1.66 o 2 2 -9 22.60 19.21 1.25 o 1 3 -9 86.41 85.42 3.24 o 3 3 -9 34.86 39.90 2.60 o 2 4 -9 48.65 52.87 2.69 o 1 5 -9 27.13 25.42 2.02 o 2 6 -9 76.94 74.19 3.27 o -4 0 -8 10.96 10.89 1.77 o -2 0 -8 269.03 256.50 6.33 o 2 0 -8 138.89 126.75 3.76 o 4 0 -8 123.55 125.62 4.01 o -3 1 -8 35.37 30.57 1.67 o -1 1 -8 14.85 13.98 1.16 o 1 1 -8 240.15 231.73 3.60 o 3 1 -8 13.36 12.61 1.03 o 5 1 -8 8.52 9.58 1.41 o -4 2 -8 106.29 108.31 3.05 o -2 2 -8 46.57 46.22 1.90 o 0 2 -8 138.43 128.18 2.65 o 2 2 -8 139.10 146.17 5.94 o 4 2 -8 100.09 100.82 2.56 o -3 3 -8 11.63 16.64 1.32 o -1 3 -8 20.15 23.22 1.93 o 1 3 -8 171.23 178.38 4.01 o 3 3 -8 78.09 76.98 2.14 o 5 3 -8 38.43 36.01 1.70 o -4 4 -8 7.27 7.49 1.08 o -2 4 -8 144.46 140.31 3.55 o 0 4 -8 65.11 64.83 2.63 o 2 4 -8 43.05 45.28 1.63 o 4 4 -8 175.08 173.31 4.83 o -3 5 -8 98.88 96.31 2.76 o 1 5 -8 213.84 225.08 5.20 o 3 5 -8 84.08 86.18 3.33 o 5 5 -8 82.86 86.12 3.46 o 0 6 -8 9.27 7.03 0.84 o 2 6 -8 43.74 39.99 2.33 o 4 6 -8 6.64 6.70 1.38 o -1 7 -8 158.74 168.60 4.62 o 1 7 -8 129.73 132.03 2.81 o 3 7 -8 136.26 139.11 4.37 o 0 8 -8 22.25 23.76 2.62 o 2 8 -8 8.40 8.24 0.95 o 4 8 -8 2.57 1.62 1.10 o -1 9 -8 66.05 68.77 3.06 o 1 9 -8 162.53 169.50 3.36 o 3 9 -8 110.64 108.80 2.73 o 0 10 -8 27.81 28.84 1.53 o 2 10 -8 67.76 71.32 2.39 o -5 1 -7 109.28 112.30 3.00 o -3 1 -7 246.90 252.87 4.76 o -1 1 -7 421.06 413.53 5.63 o 1 1 -7 231.54 228.95 5.78 o 3 1 -7 206.04 210.31 3.42 o 5 1 -7 86.37 91.55 2.33 o 7 1 -7 52.44 52.71 2.29 o -6 2 -7 24.34 23.46 1.61 o -4 2 -7 33.40 37.61 1.74 o -2 2 -7 87.46 82.68 2.27 o 0 2 -7 162.20 168.33 1.95 o 2 2 -7 49.07 47.99 1.54 o 4 2 -7 78.91 78.67 2.10 o 6 2 -7 53.68 49.72 1.93 o -5 3 -7 63.29 66.31 2.30 o -3 3 -7 48.90 50.11 1.89 o -1 3 -7 318.82 336.04 3.76 o 1 3 -7 3.57 3.79 0.48 o 3 3 -7 43.39 40.64 1.50 o 5 3 -7 158.94 162.25 3.20 o -4 4 -7 90.44 97.57 2.67 o -2 4 -7 248.69 259.11 4.28 o 0 4 -7 71.55 69.13 1.44 o 2 4 -7 90.21 88.51 1.66 o 4 4 -7 150.48 145.64 2.92 o 6 4 -7 44.67 48.95 2.57 o -5 5 -7 76.72 81.61 2.57 o -3 5 -7 101.72 99.23 2.59 o -1 5 -7 121.71 128.19 2.05 o 1 5 -7 69.96 67.67 1.77 o 3 5 -7 42.25 39.43 1.46 o 5 5 -7 32.60 31.79 2.11 o -4 6 -7 57.32 55.20 4.01 o -2 6 -7 132.89 134.72 2.96 o 0 6 -7 364.74 364.43 4.74 o 2 6 -7 211.18 216.96 3.61 o 4 6 -7 166.67 170.17 3.13 o 6 6 -7 93.82 95.18 3.61 o -5 7 -7 10.55 12.48 1.28 o -3 7 -7 84.87 83.84 2.43 o -1 7 -7 34.46 37.99 1.45 o 1 7 -7 45.41 44.31 2.66 o 3 7 -7 27.30 23.42 1.25 o 5 7 -7 1.70 2.26 0.72 o -4 8 -7 89.40 86.27 2.59 o 0 8 -7 240.16 234.01 4.42 o 2 8 -7 229.53 232.72 5.03 o 4 8 -7 162.76 164.13 3.20 o -1 9 -7 9.46 8.81 0.90 o 1 9 -7 87.08 87.91 2.24 o 3 9 -7 137.16 141.26 2.93 o 5 9 -7 12.54 16.90 1.50 o -2 10 -7 175.48 172.46 4.86 o 0 10 -7 134.05 145.82 6.06 o 2 10 -7 35.63 38.43 2.62 o 4 10 -7 112.66 112.28 2.72 o -1 11 -7 122.44 123.21 2.83 o 1 11 -7 151.46 156.41 3.20 o 3 11 -7 8.17 8.55 1.00 o -2 12 -7 39.60 39.68 2.51 o 0 12 -7 31.72 30.36 1.55 o 2 12 -7 33.79 38.84 2.20 o 1 13 -7 120.14 118.59 2.92 o -6 0 -6 41.81 47.57 2.72 o -4 0 -6 66.24 60.27 2.75 o -2 0 -6 1311.24 1316.72 18.66 o 0 0 -6 1021.04 1011.04 9.77 o 2 0 -6 865.05 855.43 11.93 o 4 0 -6 688.61 680.22 10.46 o 6 0 -6 445.51 434.18 7.92 o -7 1 -6 6.47 7.21 1.03 o -5 1 -6 97.56 91.02 2.48 o -3 1 -6 143.92 143.47 2.91 o -1 1 -6 62.45 59.47 1.08 o 1 1 -6 641.76 663.53 5.39 o 3 1 -6 44.53 47.65 1.67 o 5 1 -6 4.11 4.10 0.68 o 7 1 -6 230.47 226.36 3.86 o -6 2 -6 183.23 181.77 3.80 o -4 2 -6 329.58 345.48 5.14 o -2 2 -6 957.69 954.27 11.12 o 0 2 -6 435.80 438.21 3.16 o 2 2 -6 113.80 114.63 1.72 o 4 2 -6 705.79 687.90 7.38 o 6 2 -6 8.72 7.94 0.85 o -7 3 -6 46.14 46.08 2.06 o -5 3 -6 143.88 134.94 4.82 o -3 3 -6 4.86 5.26 0.77 o -1 3 -6 157.54 163.03 1.92 o 1 3 -6 259.38 268.19 2.48 o 3 3 -6 186.28 189.60 3.16 o 5 3 -6 162.56 163.92 3.27 o 7 3 -6 14.47 15.63 1.56 o -6 4 -6 67.77 70.97 3.89 o -4 4 -6 64.69 59.33 1.97 o -2 4 -6 708.60 713.93 8.13 o 0 4 -6 249.91 248.57 2.37 o 2 4 -6 62.42 54.50 1.23 o 4 4 -6 133.33 131.99 2.06 o 6 4 -6 21.77 19.43 1.68 o -5 5 -6 80.34 84.18 2.72 o -3 5 -6 293.68 282.29 4.38 o -1 5 -6 651.74 640.75 4.93 o 1 5 -6 253.35 250.75 3.45 o 3 5 -6 149.39 147.21 2.59 o 5 5 -6 174.11 175.41 3.49 o 7 5 -6 41.22 42.00 2.36 o -6 6 -6 4.44 4.02 0.91 o -4 6 -6 2.75 1.89 0.69 o -2 6 -6 234.51 221.25 2.83 o 0 6 -6 220.16 214.42 3.20 o 2 6 -6 86.74 96.66 2.07 o 4 6 -6 174.08 166.35 2.96 o 6 6 -6 45.58 42.49 1.62 o -5 7 -6 33.11 30.97 2.07 o -3 7 -6 443.21 451.81 6.07 o -1 7 -6 261.35 258.88 3.69 o 1 7 -6 253.10 242.23 3.59 o 3 7 -6 393.96 390.55 4.95 o 5 7 -6 213.56 207.04 3.50 o 7 7 -6 134.18 145.14 4.41 o -4 8 -6 20.44 17.17 1.48 o -2 8 -6 49.72 47.80 1.81 o 0 8 -6 78.08 86.51 2.03 o 2 8 -6 82.41 83.93 2.03 o 4 8 -6 96.95 94.11 2.26 o 6 8 -6 28.33 29.54 1.45 o -5 9 -6 78.94 80.43 2.50 o -1 9 -6 223.70 214.07 4.91 o 1 9 -6 162.32 162.71 2.95 o 3 9 -6 260.07 256.67 3.96 o 5 9 -6 271.79 262.88 4.18 o -2 10 -6 42.91 48.08 4.15 o 0 10 -6 77.19 78.20 2.04 o 2 10 -6 150.97 156.77 2.97 o 4 10 -6 123.15 120.74 5.35 o 6 10 -6 64.25 66.69 2.11 o -1 11 -6 222.87 230.80 4.93 o 1 11 -6 28.02 29.17 1.37 o 3 11 -6 126.42 122.94 2.71 o 5 11 -6 36.60 38.75 1.81 o -2 12 -6 210.85 201.84 6.62 o 0 12 -6 92.33 91.69 2.36 o 2 12 -6 121.92 121.17 4.30 o 4 12 -6 92.27 88.63 2.42 o -1 13 -6 2.31 3.07 0.72 o 1 13 -6 3.56 4.27 1.42 o 3 13 -6 44.49 43.39 1.75 o -2 14 -6 42.97 42.45 1.84 o 0 14 -6 140.36 139.14 3.09 o 2 14 -6 121.08 123.37 6.29 o -7 1 -5 159.79 159.99 3.51 o -5 1 -5 145.33 136.88 2.89 o -3 1 -5 1174.17 1139.39 13.23 o -1 1 -5 2088.53 2054.99 12.48 o 1 1 -5 615.20 630.71 4.20 o 3 1 -5 957.02 956.04 8.07 o 5 1 -5 633.36 626.29 6.84 o 7 1 -5 181.72 178.68 3.20 o -6 2 -5 154.66 159.93 3.33 o -4 2 -5 194.24 205.76 3.48 o -2 2 -5 106.54 96.92 1.55 o 0 2 -5 90.41 96.87 1.13 o 2 2 -5 94.97 103.64 1.52 o 4 2 -5 225.55 235.96 2.68 o 6 2 -5 63.96 63.42 1.78 o 8 2 -5 10.65 14.16 1.50 o -7 3 -5 103.93 106.27 2.82 o -5 3 -5 467.89 478.91 6.28 o -3 3 -5 360.17 358.74 4.77 o -1 3 -5 798.42 744.98 4.60 o 1 3 -5 31.04 32.97 0.76 o 3 3 -5 707.91 699.99 5.70 o 5 3 -5 811.98 822.18 6.75 o 7 3 -5 38.66 35.64 2.02 o -6 4 -5 45.62 39.06 1.70 o -4 4 -5 147.18 144.40 2.91 o -2 4 -5 733.36 771.71 6.44 o 0 4 -5 32.47 32.90 0.89 o 2 4 -5 218.73 233.45 2.56 o 4 4 -5 286.89 296.51 3.88 o 6 4 -5 13.50 15.22 1.06 o 8 4 -5 51.22 47.76 2.42 o -7 5 -5 5.62 5.92 0.97 o -5 5 -5 16.11 15.97 1.36 o -3 5 -5 537.21 505.98 6.22 o -1 5 -5 490.13 456.25 3.66 o 1 5 -5 17.87 15.99 0.89 o 3 5 -5 534.40 518.20 5.65 o 5 5 -5 155.78 151.81 3.27 o 7 5 -5 47.52 50.33 1.71 o -6 6 -5 199.97 193.75 3.78 o -4 6 -5 208.24 187.24 3.37 o -2 6 -5 149.54 141.05 1.79 o 0 6 -5 480.42 471.15 4.22 o 2 6 -5 126.22 126.36 2.26 o 4 6 -5 253.00 252.09 3.61 o 6 6 -5 206.33 209.87 3.45 o 8 6 -5 73.26 74.83 3.15 o -7 7 -5 15.85 16.48 1.35 o -5 7 -5 66.64 67.79 2.11 o -3 7 -5 133.13 128.39 3.29 o -1 7 -5 63.34 58.77 1.26 o 1 7 -5 9.67 9.44 0.75 o 3 7 -5 127.65 119.40 4.13 o 5 7 -5 96.80 98.17 2.51 o 7 7 -5 4.72 4.76 0.77 o -6 8 -5 89.27 91.53 2.59 o -4 8 -5 348.52 346.36 5.05 o -2 8 -5 942.83 934.21 7.64 o 0 8 -5 294.70 284.32 3.82 o 2 8 -5 361.82 344.89 4.37 o 4 8 -5 249.56 238.42 3.63 o 6 8 -5 125.48 119.19 3.21 o -5 9 -5 138.78 145.57 3.19 o -3 9 -5 135.95 151.99 2.34 o -1 9 -5 119.18 117.40 2.35 o 1 9 -5 142.62 137.62 2.56 o 3 9 -5 186.04 183.48 3.08 o 5 9 -5 1.76 3.02 1.36 o 7 9 -5 22.71 24.05 1.44 o -6 10 -5 33.66 36.19 2.60 o -4 10 -5 84.65 81.38 2.34 o -2 10 -5 292.55 298.33 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7.42 7.78 1.24 o -5 1 -4 383.75 379.38 5.14 o -3 1 -4 178.45 179.91 2.90 o -1 1 -4 559.83 618.97 4.22 o 1 1 -4 2620.72 2882.31 14.74 o 3 1 -4 116.83 128.03 1.36 o 5 1 -4 2.52 2.41 0.44 o 7 1 -4 285.76 284.10 3.98 o -8 2 -4 25.09 24.77 1.48 o -6 2 -4 352.75 333.04 5.29 o -4 2 -4 221.57 206.82 4.11 o -2 2 -4 2127.58 2155.54 15.63 o 0 2 -4 2505.56 2603.70 13.62 o 2 2 -4 1272.16 1301.95 7.77 o 4 2 -4 2252.88 2320.01 20.31 o 6 2 -4 23.26 19.75 0.86 o -7 3 -4 120.30 119.28 2.84 o -5 3 -4 456.11 429.90 5.64 o -3 3 -4 353.59 402.07 5.00 o -1 3 -4 439.75 475.68 3.08 o 1 3 -4 453.76 517.29 3.61 o 3 3 -4 669.59 690.69 5.53 o 5 3 -4 507.59 531.38 7.43 o 7 3 -4 28.94 26.24 1.59 o -8 4 -4 113.11 113.94 2.97 o -6 4 -4 114.66 100.49 2.49 o -4 4 -4 223.40 195.75 3.21 o -2 4 -4 788.53 752.59 6.07 o 0 4 -4 1158.61 1199.06 8.65 o 2 4 -4 358.87 392.57 4.24 o 4 4 -4 179.96 154.01 2.48 o 6 4 -4 267.47 255.18 3.63 o 8 4 -4 44.09 41.09 2.33 o -7 5 -4 141.20 143.07 4.50 o -5 5 -4 314.08 323.24 4.65 o -3 5 -4 570.46 565.90 6.58 o -1 5 -4 441.87 459.49 3.53 o 1 5 -4 362.20 373.50 3.28 o 3 5 -4 206.56 189.21 2.74 o 5 5 -4 117.19 115.14 2.23 o 7 5 -4 12.14 10.02 1.93 o -6 6 -4 4.27 5.33 0.84 o -4 6 -4 42.51 40.13 1.49 o -2 6 -4 472.23 489.66 3.81 o 0 6 -4 374.63 386.11 3.50 o 2 6 -4 81.81 85.77 1.75 o 4 6 -4 576.89 561.34 6.05 o 6 6 -4 220.76 212.96 3.35 o 8 6 -4 17.29 15.91 1.68 o -7 7 -4 55.28 59.10 2.15 o -5 7 -4 253.13 255.24 4.11 o -3 7 -4 1186.41 1181.65 9.23 o -1 7 -4 352.08 349.12 3.38 o 1 7 -4 1039.49 1079.07 9.93 o 3 7 -4 1088.81 1090.00 10.13 o 5 7 -4 136.59 134.33 4.51 o 7 7 -4 164.14 161.50 3.05 o -6 8 -4 59.52 56.56 1.96 o -4 8 -4 32.73 39.26 1.52 o -2 8 -4 51.51 66.51 1.35 o 0 8 -4 690.39 685.98 6.93 o 2 8 -4 0.39 1.04 0.45 o 4 8 -4 254.94 244.10 3.52 o 6 8 -4 77.77 82.42 2.08 o 8 8 -4 30.39 30.41 2.26 o -7 9 -4 161.67 156.85 5.20 o -5 9 -4 381.43 377.32 5.35 o -3 9 -4 558.69 557.19 5.21 o -1 9 -4 625.67 592.45 6.33 o 1 9 -4 241.12 234.13 3.32 o 3 9 -4 856.05 825.93 8.31 o 5 9 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