#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224750.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_2224750_Fobs loop_ _publ_author_name 'Peng, Ming' 'Luo, Youfu' 'Chen, Lijuan' _publ_section_title ; N-(3-Bromo-5-methyl-2-pyridyl)-4-methylbenzenesulfonamide ; _journal_coeditor_code RZ2394 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o205 _journal_volume 66 _journal_year 2010 _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 105.520 _cell_angle_gamma 90.000 _cell_length_a 11.8315 _cell_length_b 13.3046 _cell_length_c 8.6263 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7608 _[local]_cod_data_source_file rz2394Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R90711H1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.38 _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 2 0 0 1069.93 1012.55 40.82 o 3 0 0 18443.29 18515.28 300.72 o 4 0 0 10068.87 8566.99 253.38 o 5 0 0 447.24 516.62 15.57 o 6 0 0 1168.56 1288.37 47.22 o 7 0 0 267.45 370.94 22.49 o 8 0 0 2407.10 2722.99 69.19 o 10 0 0 10616.10 11230.15 151.60 o 11 0 0 2787.69 2924.14 113.82 o 12 0 0 1682.01 1732.87 97.47 o 13 0 0 3114.33 3410.33 146.85 o 14 0 0 1516.95 1551.45 67.87 o 1 1 0 856.99 839.51 6.29 o 2 1 0 791.90 774.29 9.70 o 3 1 0 26367.16 24389.15 390.28 o 4 1 0 3598.26 3197.06 27.88 o 5 1 0 9512.33 8559.49 237.25 o 6 1 0 5879.12 5789.38 117.93 o 7 1 0 9779.23 9127.72 116.78 o 8 1 0 4292.56 4460.48 90.58 o 9 1 0 91.73 82.86 19.12 o 10 1 0 1589.07 1732.54 52.84 o 11 1 0 715.51 712.14 26.06 o 12 1 0 337.91 335.59 19.76 o 13 1 0 300.27 318.61 34.99 o 14 1 0 22.38 22.67 13.46 o 0 2 0 4215.47 3984.94 54.71 o 1 2 0 2928.30 2706.74 23.23 o 2 2 0 8796.19 7714.72 58.79 o 3 2 0 4582.09 4275.07 37.50 o 4 2 0 1366.59 1282.72 13.60 o 5 2 0 1112.26 1288.69 18.58 o 6 2 0 2.87 8.74 6.46 o 7 2 0 1579.09 1561.74 30.95 o 8 2 0 161.23 173.82 18.70 o 9 2 0 472.85 496.46 22.28 o 10 2 0 3445.18 3573.45 102.68 o 11 2 0 2034.23 2078.21 64.74 o 12 2 0 2549.29 2683.77 82.31 o 13 2 0 1929.13 2026.49 87.79 o 14 2 0 495.47 508.57 28.73 o 1 3 0 1389.39 1210.04 17.75 o 2 3 0 3086.83 2878.02 34.06 o 3 3 0 4504.19 4306.13 45.34 o 4 3 0 12991.67 12207.46 73.25 o 5 3 0 17690.66 16626.19 171.80 o 6 3 0 6283.99 5813.09 59.11 o 7 3 0 4261.37 4110.30 55.36 o 8 3 0 6843.05 6648.83 277.51 o 9 3 0 1940.69 1945.62 73.95 o 10 3 0 842.35 844.12 31.50 o 11 3 0 501.45 524.34 28.14 o 12 3 0 13.16 17.85 9.31 o 13 3 0 76.89 55.61 25.08 o 14 3 0 746.50 785.02 38.05 o 0 4 0 4613.25 4698.38 47.94 o 1 4 0 5937.45 5503.09 59.16 o 2 4 0 16166.66 14376.11 87.13 o 3 4 0 6778.13 6519.70 42.35 o 4 4 0 156.68 206.14 9.33 o 5 4 0 1223.49 1180.40 22.07 o 6 4 0 569.85 570.71 12.98 o 7 4 0 1348.36 1348.16 43.61 o 8 4 0 3056.82 3107.45 57.53 o 9 4 0 671.88 649.70 23.87 o 10 4 0 469.99 519.21 27.55 o 11 4 0 2768.91 2989.94 118.48 o 12 4 0 1142.91 1173.24 67.15 o 13 4 0 857.63 787.03 38.50 o 14 4 0 581.15 559.50 36.85 o 1 5 0 5468.50 5034.17 65.84 o 2 5 0 6549.99 6609.88 60.23 o 3 5 0 102.54 152.72 6.97 o 4 5 0 194.44 119.50 14.53 o 5 5 0 7628.34 7125.60 67.53 o 6 5 0 2073.14 2108.47 55.25 o 7 5 0 368.53 363.16 20.73 o 8 5 0 3754.89 3882.59 72.00 o 9 5 0 4548.97 4673.41 83.89 o 10 5 0 12.43 20.42 10.67 o 11 5 0 438.33 436.65 22.50 o 12 5 0 256.07 271.49 47.59 o 13 5 0 4.12 2.28 16.48 o 14 5 0 699.23 652.14 44.65 o 0 6 0 172.38 252.24 11.91 o 1 6 0 5811.05 5854.53 49.46 o 2 6 0 12459.17 12051.51 84.45 o 3 6 0 1489.07 1435.71 18.37 o 4 6 0 1165.39 1340.19 22.81 o 5 6 0 98.88 88.31 9.35 o 6 6 0 227.22 251.47 16.19 o 7 6 0 339.12 338.33 23.16 o 8 6 0 1186.98 1218.78 36.04 o 9 6 0 283.78 307.46 27.72 o 10 6 0 2142.50 2223.84 112.17 o 11 6 0 705.76 746.37 29.50 o 12 6 0 2465.58 2607.99 95.12 o 13 6 0 1389.49 1393.19 69.21 o 14 6 0 299.57 264.99 125.39 o 1 7 0 1798.54 1981.99 26.25 o 2 7 0 2286.48 2297.78 27.25 o 3 7 0 1762.06 1773.05 22.97 o 4 7 0 3074.28 3283.15 47.06 o 5 7 0 4395.39 4397.01 98.17 o 6 7 0 2331.90 2349.77 116.00 o 7 7 0 3964.91 4017.21 86.15 o 8 7 0 779.55 700.23 29.07 o 9 7 0 1215.79 1202.64 40.08 o 10 7 0 579.67 565.46 32.58 o 11 7 0 6.56 4.28 14.29 o 12 7 0 1.03 7.54 13.33 o 13 7 0 421.10 299.36 145.59 o 0 8 0 5298.89 5384.52 78.00 o 1 8 0 4720.86 4668.70 53.71 o 2 8 0 3068.73 3301.96 38.10 o 3 8 0 1373.16 1378.70 22.59 o 4 8 0 934.39 958.35 19.05 o 5 8 0 1.32 3.94 9.83 o 6 8 0 140.08 150.79 15.26 o 7 8 0 99.62 130.79 36.48 o 8 8 0 1451.07 1414.05 47.87 o 9 8 0 1527.45 1480.24 59.90 o 10 8 0 1345.95 1317.77 61.63 o 11 8 0 1068.76 1048.71 48.66 o 12 8 0 339.77 338.94 53.17 o 13 8 0 540.85 512.32 58.33 o 1 9 0 816.82 892.08 19.90 o 2 9 0 288.29 283.26 13.93 o 3 9 0 2340.62 2461.30 48.33 o 4 9 0 1590.32 1639.59 37.15 o 5 9 0 98.26 116.87 28.74 o 6 9 0 3243.34 3375.36 75.45 o 7 9 0 2039.65 2168.66 63.13 o 8 9 0 11.12 21.52 15.44 o 9 9 0 7.99 16.54 12.71 o 10 9 0 467.06 485.83 28.35 o 11 9 0 204.02 180.60 83.53 o 12 9 0 113.64 93.28 50.02 o 0 10 0 2269.44 2370.98 58.02 o 1 10 0 2200.26 2316.50 38.29 o 2 10 0 734.86 816.88 22.40 o 3 10 0 777.70 827.04 25.65 o 4 10 0 3729.93 3893.09 81.32 o 5 10 0 373.42 347.43 18.44 o 6 10 0 510.34 541.57 25.00 o 7 10 0 196.64 184.92 28.22 o 8 10 0 205.82 198.90 31.51 o 9 10 0 1338.96 1422.05 54.26 o 10 10 0 486.50 535.21 81.31 o 11 10 0 57.30 49.57 34.90 o 12 10 0 287.23 192.25 138.17 o 1 11 0 2.91 -1.63 11.44 o 2 11 0 7.72 9.48 9.81 o 3 11 0 1057.68 1146.98 29.46 o 4 11 0 2895.83 3123.12 59.29 o 5 11 0 10.04 10.78 17.43 o 6 11 0 1104.50 1177.35 70.34 o 7 11 0 1392.44 1447.59 51.99 o 8 11 0 60.82 54.48 25.75 o 9 11 0 12.50 12.53 17.92 o 10 11 0 121.41 130.36 70.41 o 11 11 0 98.02 56.52 48.48 o 0 12 0 299.24 298.74 23.08 o 1 12 0 298.55 297.43 17.56 o 2 12 0 2.72 9.53 9.78 o 3 12 0 280.22 271.10 30.67 o 4 12 0 122.30 132.47 29.80 o 5 12 0 169.14 170.49 19.95 o 6 12 0 0.87 10.81 12.86 o 7 12 0 2.47 4.83 16.89 o 8 12 0 92.31 72.92 38.22 o 9 12 0 182.62 161.13 74.08 o 10 12 0 23.37 11.37 28.94 o 1 13 0 263.30 273.86 18.95 o 2 13 0 118.38 102.04 28.93 o 3 13 0 16.28 26.89 10.81 o 4 13 0 16.38 13.97 8.94 o 5 13 0 7.12 0.70 12.99 o 6 13 0 9.14 25.55 23.75 o 7 13 0 146.27 51.81 39.68 o 8 13 0 169.30 139.33 84.67 o 9 13 0 188.58 143.37 91.28 o 10 13 0 303.90 214.36 159.90 o 0 14 0 911.73 930.52 35.48 o 1 14 0 57.87 50.80 14.55 o 2 14 0 1085.46 1081.81 34.56 o 3 14 0 17.68 24.92 10.65 o 4 14 0 3.23 22.75 15.28 o 5 14 0 133.06 65.17 43.19 o 6 14 0 25.44 10.07 16.30 o 7 14 0 290.77 244.77 103.83 o 8 14 0 93.82 102.19 53.25 o 1 15 0 398.61 416.81 19.42 o 2 15 0 52.45 51.22 16.59 o 3 15 0 200.91 176.19 55.52 o 4 15 0 135.74 90.63 31.49 o 5 15 0 57.95 30.97 25.81 o 6 15 0 9.63 -1.60 21.24 o 7 15 0 425.40 441.49 42.86 o 0 16 0 296.20 299.05 25.88 o 1 16 0 4.31 10.62 11.66 o 2 16 0 13.19 12.01 12.26 o 3 16 0 35.31 27.77 14.89 o 4 16 0 151.69 108.87 43.08 o 5 16 0 3.89 10.19 14.01 o 6 16 0 86.79 66.14 32.74 o 1 17 0 2.77 -9.50 16.40 o 2 17 0 146.96 108.34 50.88 o 3 17 0 1.92 11.78 11.74 o -15 1 1 538.19 528.77 35.51 o -14 1 1 26.30 28.11 16.41 o -13 1 1 122.42 109.25 25.21 o -12 1 1 0.65 0.65 12.02 o -11 1 1 4.41 -4.32 10.71 o -10 1 1 30.33 26.67 13.52 o -9 1 1 41.74 52.82 15.08 o -8 1 1 160.25 187.89 16.31 o -7 1 1 24.73 37.15 10.37 o -6 1 1 1634.89 1643.41 41.94 o -5 1 1 2304.51 2402.54 38.16 o -4 1 1 621.40 610.30 13.44 o -3 1 1 300.45 289.60 5.85 o -2 1 1 26.67 25.49 2.59 o 0 1 1 497.48 503.71 9.75 o 1 1 1 56.80 60.22 2.79 o 2 1 1 9546.01 8791.82 68.01 o 3 1 1 2286.44 2343.57 44.03 o 4 1 1 1446.14 1583.89 27.90 o 5 1 1 389.58 386.86 9.64 o 6 1 1 715.92 761.48 17.70 o 7 1 1 42.60 51.48 15.08 o 8 1 1 1845.28 1820.20 42.09 o 9 1 1 1348.75 1383.76 41.62 o 10 1 1 914.90 889.88 34.82 o 11 1 1 113.41 122.19 35.34 o 12 1 1 198.93 161.30 42.32 o 13 1 1 55.85 29.01 17.32 o 14 1 1 189.80 122.80 49.79 o -15 2 1 23.16 17.79 13.21 o -14 2 1 94.96 83.70 36.57 o -13 2 1 212.27 185.50 63.59 o -12 2 1 402.77 403.52 21.64 o -11 2 1 62.36 67.03 18.86 o -10 2 1 538.45 498.57 20.10 o -9 2 1 139.91 142.08 37.27 o -8 2 1 574.48 571.00 17.93 o -7 2 1 152.38 134.02 13.56 o -6 2 1 1869.22 2088.74 30.26 o -5 2 1 1429.56 1449.71 22.55 o -4 2 1 80.28 70.61 4.74 o -3 2 1 2.44 6.93 2.73 o -2 2 1 103.21 145.89 3.08 o -1 2 1 6308.95 5932.36 60.67 o 0 2 1 3129.04 2772.73 21.73 o 1 2 1 4.02 5.75 2.50 o 2 2 1 6243.74 5781.99 58.37 o 3 2 1 93.04 82.89 4.05 o 4 2 1 3.79 6.73 3.73 o 5 2 1 1952.81 1961.34 23.54 o 6 2 1 741.71 751.75 17.81 o 7 2 1 44.24 77.33 17.51 o 8 2 1 242.98 242.42 19.08 o 9 2 1 1786.92 1777.27 41.54 o 10 2 1 650.54 627.90 24.65 o 11 2 1 625.91 605.23 25.35 o 12 2 1 62.40 63.41 21.75 o 13 2 1 159.84 142.93 41.68 o 14 2 1 138.58 89.86 38.42 o -15 3 1 88.33 55.98 18.91 o -14 3 1 286.58 270.78 28.16 o -13 3 1 245.03 188.74 59.98 o -12 3 1 52.24 28.42 19.21 o -11 3 1 2214.72 2263.88 65.60 o -10 3 1 1965.55 1940.13 44.06 o -9 3 1 495.49 465.42 26.18 o -8 3 1 44.19 57.72 16.71 o -7 3 1 18.42 12.21 8.19 o -6 3 1 320.94 283.35 10.31 o -5 3 1 159.76 117.78 7.27 o -4 3 1 262.14 258.13 5.77 o -3 3 1 58.21 76.27 3.63 o -2 3 1 22009.94 20807.23 336.64 o -1 3 1 19322.04 17165.09 268.50 o 0 3 1 253.80 255.26 4.39 o 1 3 1 993.08 956.32 15.89 o 2 3 1 4396.24 4153.54 36.76 o 3 3 1 630.23 672.24 14.88 o 4 3 1 1169.69 1191.23 25.50 o 5 3 1 28.16 14.91 6.23 o 6 3 1 131.97 127.36 13.09 o 7 3 1 79.10 95.46 23.46 o 8 3 1 2890.33 2948.79 103.74 o 9 3 1 1358.74 1358.62 46.69 o 10 3 1 208.88 218.08 51.59 o 11 3 1 33.65 32.98 13.64 o 12 3 1 705.67 669.07 40.53 o 13 3 1 39.03 26.62 15.72 o 14 3 1 4.15 1.52 14.04 o -14 4 1 33.66 29.64 16.14 o -13 4 1 123.48 93.35 22.18 o -12 4 1 1972.22 1904.46 64.52 o -11 4 1 1301.82 1277.92 39.40 o -10 4 1 10.09 -1.64 14.34 o -9 4 1 1684.49 1696.85 49.57 o -8 4 1 863.17 836.02 21.73 o -7 4 1 334.73 310.70 12.50 o -6 4 1 229.68 217.49 10.72 o -5 4 1 2745.23 2624.37 70.05 o -4 4 1 453.45 438.38 11.62 o -3 4 1 1956.20 2083.49 27.91 o -2 4 1 4650.41 4449.20 30.25 o -1 4 1 290.07 351.49 5.87 o 0 4 1 476.29 458.36 7.40 o 1 4 1 10035.43 9573.91 72.25 o 2 4 1 3658.93 3427.53 28.01 o 3 4 1 184.35 179.01 5.86 o 4 4 1 1615.21 1742.43 43.92 o 5 4 1 9961.86 9958.17 104.90 o 6 4 1 1343.42 1542.98 23.94 o 7 4 1 87.17 107.93 31.93 o 8 4 1 103.00 83.71 26.16 o 9 4 1 372.25 363.45 21.42 o 10 4 1 158.42 174.99 51.56 o 11 4 1 1541.55 1607.10 56.89 o 12 4 1 12.56 7.91 11.10 o 13 4 1 148.93 133.77 43.70 o 14 4 1 1794.04 1827.25 73.00 o -14 5 1 540.43 467.65 32.02 o -13 5 1 179.97 141.62 52.67 o -12 5 1 525.20 523.03 29.19 o -11 5 1 278.49 235.36 23.67 o -10 5 1 6.80 9.56 10.62 o -9 5 1 5.53 7.77 10.98 o -8 5 1 27.83 19.37 7.41 o -7 5 1 335.97 323.52 25.45 o -6 5 1 1227.26 1280.14 22.76 o -5 5 1 98.66 148.36 9.46 o -4 5 1 4033.18 4123.83 40.10 o -3 5 1 316.50 286.58 6.44 o -2 5 1 465.36 442.36 6.94 o -1 5 1 1782.77 1735.17 18.45 o 0 5 1 33.82 31.17 5.65 o 1 5 1 50.42 51.58 7.67 o 2 5 1 4967.08 4861.23 41.86 o 3 5 1 222.97 255.45 7.25 o 4 5 1 77.90 100.31 8.23 o 5 5 1 225.39 294.58 17.24 o 6 5 1 1509.83 1530.37 42.16 o 7 5 1 22.08 22.35 11.29 o 8 5 1 890.44 908.93 44.60 o 9 5 1 509.14 534.60 26.08 o 10 5 1 1524.25 1509.69 51.46 o 11 5 1 300.40 286.40 36.53 o 12 5 1 58.96 56.75 23.03 o 13 5 1 791.79 795.28 48.73 o -14 6 1 644.23 539.49 50.31 o -13 6 1 182.20 145.71 66.19 o -12 6 1 18.50 25.12 15.69 o -11 6 1 403.86 370.89 41.51 o -10 6 1 2822.09 2710.16 94.58 o -9 6 1 3623.77 3591.19 85.83 o -8 6 1 25.85 25.82 13.83 o -7 6 1 3074.30 3160.30 56.24 o -6 6 1 5049.37 4961.82 70.86 o -5 6 1 133.37 116.38 7.34 o -4 6 1 254.70 258.10 11.85 o -3 6 1 2354.50 2376.14 24.86 o -2 6 1 310.60 312.49 7.87 o -1 6 1 4693.88 4748.29 44.48 o 0 6 1 1186.72 1127.99 17.94 o 1 6 1 2879.53 2941.26 44.56 o 2 6 1 62.98 68.85 8.53 o 3 6 1 6667.39 6566.71 166.92 o 4 6 1 3677.28 3836.10 99.89 o 5 6 1 20.08 29.71 8.01 o 6 6 1 31.76 38.78 14.31 o 7 6 1 4707.79 4743.54 86.75 o 8 6 1 270.69 308.73 62.51 o 9 6 1 1381.94 1393.05 42.71 o 10 6 1 287.58 303.20 29.30 o 11 6 1 4.85 8.73 20.56 o 12 6 1 262.73 288.90 33.68 o 13 6 1 607.51 576.81 39.58 o -14 7 1 259.10 167.71 75.69 o -13 7 1 933.70 903.70 78.78 o -12 7 1 477.55 438.55 37.34 o -11 7 1 282.26 225.44 58.18 o -10 7 1 33.25 31.02 11.37 o -9 7 1 39.05 45.17 14.54 o -8 7 1 547.22 511.07 25.23 o -7 7 1 4096.48 4161.69 62.83 o -6 7 1 2131.36 2140.89 40.83 o -5 7 1 95.53 123.22 9.54 o -4 7 1 7547.90 7295.23 88.92 o -3 7 1 7329.00 6984.77 68.34 o -2 7 1 1392.06 1447.27 25.50 o -1 7 1 60.81 63.73 13.17 o 0 7 1 7327.79 7069.81 58.12 o 1 7 1 2416.95 2326.78 35.60 o 2 7 1 511.88 594.27 14.74 o 3 7 1 441.72 479.21 13.65 o 4 7 1 77.22 50.78 22.30 o 5 7 1 27.64 36.67 13.72 o 6 7 1 6071.32 5783.36 113.99 o 7 7 1 1193.77 1247.25 61.35 o 8 7 1 21.77 28.61 15.85 o 9 7 1 1181.62 1206.13 43.65 o 10 7 1 943.21 1022.26 47.84 o 11 7 1 809.64 750.00 37.23 o 12 7 1 189.32 130.29 51.02 o 13 7 1 31.80 33.18 24.92 o -13 8 1 74.32 56.85 36.78 o -12 8 1 119.47 64.68 30.35 o -11 8 1 424.86 374.90 56.38 o -10 8 1 2122.15 2163.91 55.59 o -9 8 1 1501.98 1413.16 61.32 o -8 8 1 1382.35 1348.45 38.12 o -7 8 1 888.21 880.77 22.60 o -6 8 1 1053.09 1017.86 22.60 o -5 8 1 58.60 45.08 14.96 o -4 8 1 132.36 146.90 10.84 o -3 8 1 1933.62 1983.41 53.89 o -2 8 1 0.85 3.77 4.68 o -1 8 1 1953.64 2004.83 26.11 o 0 8 1 3128.65 3181.86 53.10 o 1 8 1 2718.13 2942.73 33.25 o 2 8 1 718.35 725.47 17.72 o 3 8 1 4359.67 3960.48 120.52 o 4 8 1 4724.24 4799.96 203.93 o 5 8 1 161.27 219.18 55.59 o 6 8 1 706.09 673.14 29.80 o 7 8 1 3769.94 3815.28 86.80 o 8 8 1 912.94 921.00 28.66 o 9 8 1 161.46 163.04 45.16 o 10 8 1 206.58 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