#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181066 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214679.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_2214679_Fobs loop_ _publ_author_name 'Yu, Hai-Jun' 'Li, Jiang-Sheng' _publ_section_title ; 4-Nitro-N-(4-pyridyl)benzenesulfonamide ; _journal_coeditor_code HB2464 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3399 _journal_volume 63 _journal_year 2007 _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 115.342 _cell_angle_gamma 90.000 _cell_length_a 13.9777 _cell_length_b 7.5376 _cell_length_c 12.1761 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file hb2464Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R070605F in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 218.85 _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 1 0 0 1746.67 1717.14 18.81 o 2 0 0 415.98 443.97 26.64 o 3 0 0 15605.23 14671.83 533.03 o 4 0 0 47895.70 46779.31 2128.00 o 5 0 0 9111.88 9911.80 122.87 o 6 0 0 4436.58 4688.78 123.95 o 7 0 0 1486.18 1673.88 26.91 o 8 0 0 2700.71 3040.14 49.95 o 9 0 0 56.48 57.81 11.68 o 10 0 0 706.14 634.75 22.28 o 11 0 0 50.53 62.40 11.67 o 12 0 0 44.74 43.69 14.03 o 13 0 0 252.78 201.14 45.38 o 14 0 0 950.25 817.17 24.32 o 15 0 0 610.21 623.65 22.93 o 1 1 0 1005.98 969.65 14.82 o 2 1 0 3.18 2.52 1.17 o 3 1 0 3178.60 3092.91 54.37 o 4 1 0 3728.28 3535.05 48.64 o 5 1 0 150.57 193.60 5.62 o 6 1 0 11.88 11.42 2.91 o 7 1 0 6084.12 6305.97 69.89 o 8 1 0 1410.48 1305.68 22.03 o 9 1 0 1226.18 1192.79 23.75 o 10 1 0 1036.33 1027.68 27.79 o 11 1 0 1488.37 1489.51 35.38 o 12 1 0 0.35 3.71 3.16 o 13 1 0 874.26 860.40 31.08 o 14 1 0 538.13 496.33 13.22 o 15 1 0 84.24 53.80 14.36 o 0 2 0 14836.91 14189.28 116.90 o 1 2 0 231.18 250.15 5.87 o 2 2 0 336.80 317.24 8.06 o 3 2 0 182.58 163.69 5.32 o 4 2 0 1693.50 1570.73 22.69 o 5 2 0 155.87 142.49 4.22 o 6 2 0 315.30 306.76 6.40 o 7 2 0 15.05 16.20 3.76 o 8 2 0 74.21 75.24 5.55 o 9 2 0 166.91 171.39 9.23 o 10 2 0 18.11 23.42 5.93 o 11 2 0 218.30 189.36 18.64 o 12 2 0 141.55 150.14 15.55 o 13 2 0 9.34 6.28 4.26 o 14 2 0 62.12 45.75 13.01 o 15 2 0 392.64 446.98 19.40 o 1 3 0 2428.26 2597.22 24.37 o 2 3 0 1527.69 1672.86 19.39 o 3 3 0 115.91 119.09 4.65 o 4 3 0 168.82 185.95 8.62 o 5 3 0 159.80 190.02 5.93 o 6 3 0 2321.23 2436.53 35.61 o 7 3 0 87.34 88.95 16.36 o 8 3 0 2.03 5.77 4.07 o 9 3 0 397.78 417.73 13.33 o 10 3 0 1259.29 1306.81 34.55 o 11 3 0 24.29 27.46 7.10 o 12 3 0 3.37 5.29 4.75 o 13 3 0 52.74 39.37 9.32 o 14 3 0 31.36 22.88 9.75 o 0 4 0 282.94 277.83 8.48 o 1 4 0 116.89 145.64 5.83 o 2 4 0 2.27 3.32 1.90 o 3 4 0 280.91 299.81 6.42 o 4 4 0 132.38 165.59 7.37 o 5 4 0 17.18 17.57 4.82 o 6 4 0 568.85 567.54 14.94 o 7 4 0 25.88 27.35 6.39 o 8 4 0 0.24 1.19 3.79 o 9 4 0 876.95 906.36 21.93 o 10 4 0 70.60 68.37 15.94 o 11 4 0 0.58 6.91 4.06 o 12 4 0 25.76 26.21 8.13 o 13 4 0 106.36 86.80 16.31 o 14 4 0 52.20 50.78 14.01 o 1 5 0 1110.04 1188.95 17.66 o 2 5 0 1502.91 1555.52 20.80 o 3 5 0 22.68 30.53 6.81 o 4 5 0 296.50 269.18 9.53 o 5 5 0 1082.02 1080.84 29.26 o 6 5 0 29.64 28.72 6.27 o 7 5 0 471.81 455.87 15.21 o 8 5 0 322.56 312.74 11.83 o 9 5 0 19.56 13.58 6.63 o 10 5 0 303.65 308.80 20.19 o 11 5 0 116.85 138.33 23.03 o 12 5 0 6.85 12.27 5.19 o 13 5 0 26.19 21.09 8.55 o 0 6 0 587.27 623.81 22.04 o 1 6 0 345.16 329.67 16.75 o 2 6 0 275.32 281.17 10.79 o 3 6 0 1399.86 1459.21 32.13 o 4 6 0 19.43 16.41 5.48 o 5 6 0 259.64 280.23 11.30 o 6 6 0 730.29 746.62 19.68 o 7 6 0 162.07 177.99 19.09 o 8 6 0 111.44 105.42 20.01 o 9 6 0 1253.31 1321.10 34.08 o 10 6 0 3.07 8.16 4.12 o 11 6 0 101.77 88.24 18.80 o 1 7 0 707.14 696.47 22.35 o 2 7 0 1243.07 1123.10 35.29 o 3 7 0 35.03 48.69 10.26 o 4 7 0 62.02 74.83 13.16 o 5 7 0 474.61 458.31 15.76 o 6 7 0 104.05 89.63 15.09 o 7 7 0 227.57 293.98 30.30 o 8 7 0 153.78 126.74 25.41 o 9 7 0 95.96 72.75 18.01 o 10 7 0 40.71 32.70 13.85 o 0 8 0 42.29 68.66 15.60 o 1 8 0 22.39 27.07 7.80 o 2 8 0 129.10 129.03 26.52 o 3 8 0 127.12 145.44 26.32 o 4 8 0 19.27 9.49 4.39 o 5 8 0 92.92 61.64 13.08 o 6 8 0 254.58 262.75 11.96 o 7 8 0 26.69 27.10 10.21 o 1 9 0 96.17 69.09 18.81 o 2 9 0 127.31 72.45 17.17 o 3 9 0 42.88 41.30 13.00 o -15 1 1 5.95 7.56 4.26 o -14 1 1 10.89 10.83 4.23 o -13 1 1 2.58 3.77 3.97 o -12 1 1 2.30 5.82 3.91 o -11 1 1 121.20 120.39 7.47 o -10 1 1 699.39 658.61 16.10 o -9 1 1 1.79 3.79 2.78 o -8 1 1 792.51 864.45 12.51 o -7 1 1 969.22 1034.56 13.31 o -6 1 1 1136.12 1115.47 12.70 o -5 1 1 138.44 166.81 5.09 o -4 1 1 6451.06 6454.29 87.03 o -3 1 1 1674.36 1635.38 19.83 o -2 1 1 44.74 48.03 2.23 o -1 1 1 539.02 536.19 5.08 o 0 1 1 6369.32 6094.27 78.96 o 1 1 1 1.44 0.50 0.98 o 2 1 1 1025.03 959.04 10.69 o 3 1 1 751.48 747.57 13.09 o 4 1 1 148.25 149.81 6.18 o 5 1 1 80.58 68.07 4.11 o 6 1 1 228.01 229.29 5.51 o 7 1 1 1.08 3.78 2.25 o 8 1 1 201.72 173.23 6.97 o 9 1 1 526.56 540.96 14.18 o 10 1 1 283.22 284.92 14.00 o 11 1 1 11.37 11.44 3.27 o 12 1 1 35.21 34.43 7.09 o 13 1 1 10.16 16.33 4.49 o 14 1 1 18.18 17.69 6.73 o -15 2 1 304.67 322.67 13.41 o -14 2 1 706.84 748.80 27.90 o -13 2 1 0.25 4.92 3.73 o -12 2 1 255.11 279.34 15.06 o -11 2 1 551.06 585.78 18.48 o -10 2 1 686.60 729.16 28.01 o -9 2 1 536.75 544.32 14.55 o -8 2 1 945.53 900.80 14.56 o -7 2 1 2562.17 2755.86 30.53 o -6 2 1 3062.16 2947.44 26.74 o -5 2 1 321.61 259.14 4.28 o -4 2 1 34.20 30.76 6.66 o -3 2 1 145.03 162.08 5.25 o -2 2 1 697.43 561.38 7.41 o -1 2 1 7059.08 6992.90 129.13 o 0 2 1 18674.58 17550.13 197.42 o 2 2 1 6.21 0.88 1.60 o 3 2 1 962.40 970.47 9.73 o 4 2 1 1129.23 1094.58 26.50 o 5 2 1 59.38 68.70 5.15 o 6 2 1 1981.99 1958.22 21.82 o 7 2 1 632.43 631.46 12.61 o 8 2 1 136.97 140.12 6.34 o 9 2 1 2019.41 1970.41 41.41 o 10 2 1 2.19 3.73 4.61 o 11 2 1 156.86 158.03 15.89 o 12 2 1 220.34 202.37 11.78 o 13 2 1 517.65 523.81 15.65 o 14 2 1 0.02 8.33 5.16 o -15 3 1 676.61 675.88 29.42 o -14 3 1 16.73 15.28 6.49 o -13 3 1 858.11 816.03 23.08 o -12 3 1 1284.66 1227.43 29.86 o -11 3 1 32.90 32.31 8.64 o -10 3 1 245.38 265.75 12.54 o -9 3 1 2503.71 2530.44 53.52 o -8 3 1 328.73 324.34 10.36 o -7 3 1 372.73 378.34 10.31 o -6 3 1 338.88 326.68 8.97 o -5 3 1 115.25 112.99 8.59 o -4 3 1 57.72 29.43 5.69 o -3 3 1 13.96 23.38 2.66 o -2 3 1 1574.50 1479.48 13.29 o -1 3 1 102.56 75.16 3.34 o 0 3 1 894.34 767.00 10.67 o 1 3 1 7704.76 8579.84 150.73 o 2 3 1 5261.38 5273.49 59.48 o 3 3 1 0.35 5.00 1.50 o 4 3 1 1318.70 1448.94 15.91 o 5 3 1 3407.19 3498.33 33.87 o 6 3 1 2786.94 2741.98 74.05 o 7 3 1 662.76 703.38 17.51 o 8 3 1 1666.17 1726.85 38.28 o 9 3 1 1035.72 1106.19 43.19 o 10 3 1 19.82 15.38 6.26 o 11 3 1 287.16 285.79 13.47 o 12 3 1 211.71 211.09 9.63 o 13 3 1 6.57 7.72 5.12 o 14 3 1 56.78 54.88 12.48 o -14 4 1 0.11 5.87 5.20 o -13 4 1 94.75 73.67 17.17 o -12 4 1 445.43 459.47 18.41 o -11 4 1 520.74 581.45 18.56 o -10 4 1 116.42 113.93 10.83 o -9 4 1 1578.51 1586.34 41.00 o -8 4 1 1905.91 1971.37 41.40 o -7 4 1 291.75 332.26 16.40 o -6 4 1 2557.69 2640.95 51.88 o -5 4 1 3912.38 4060.14 44.21 o -4 4 1 599.59 701.86 13.93 o -3 4 1 483.27 480.28 13.63 o -2 4 1 2759.26 2880.80 37.50 o -1 4 1 1487.27 1709.55 28.25 o 0 4 1 464.72 439.20 9.20 o 1 4 1 1110.93 1108.09 18.81 o 2 4 1 130.97 141.78 7.82 o 3 4 1 820.22 800.74 11.70 o 4 4 1 348.07 304.92 8.45 o 5 4 1 45.21 47.77 7.99 o 6 4 1 113.61 90.21 16.64 o 7 4 1 1076.93 1031.56 25.16 o 8 4 1 52.46 54.37 9.69 o 9 4 1 1384.06 1357.84 30.23 o 10 4 1 48.40 35.61 7.93 o 11 4 1 22.78 24.53 6.89 o 12 4 1 106.27 80.94 17.82 o 13 4 1 156.67 157.22 16.08 o -13 5 1 285.78 298.92 23.04 o -12 5 1 430.11 412.40 19.37 o -11 5 1 46.66 36.97 7.74 o -10 5 1 0.09 4.52 3.50 o -9 5 1 1050.56 1068.48 34.25 o -8 5 1 85.65 89.41 16.24 o -7 5 1 375.71 358.37 13.51 o -6 5 1 6.28 6.86 3.07 o -5 5 1 4.81 7.61 3.36 o -4 5 1 14.14 24.61 5.63 o -3 5 1 9.10 4.15 3.06 o -2 5 1 481.29 519.26 10.00 o -1 5 1 148.12 145.71 5.89 o 0 5 1 182.94 194.16 12.95 o 1 5 1 2062.86 2219.91 27.16 o 2 5 1 1744.95 1859.79 34.26 o 3 5 1 64.57 62.28 10.24 o 4 5 1 49.01 50.11 9.07 o 5 5 1 1072.82 1144.37 43.59 o 6 5 1 1222.61 1202.88 32.34 o 7 5 1 194.04 204.53 14.18 o 8 5 1 744.41 725.16 24.85 o 9 5 1 7.40 8.32 3.75 o 10 5 1 139.20 142.23 21.21 o 11 5 1 155.08 155.88 15.84 o 12 5 1 57.00 34.48 10.80 o -12 6 1 110.22 91.39 15.07 o -11 6 1 80.16 68.06 15.52 o -10 6 1 72.38 63.03 11.61 o -9 6 1 2.78 5.35 3.15 o -8 6 1 346.08 376.81 15.17 o -7 6 1 50.87 48.87 9.85 o -6 6 1 4.09 11.07 4.85 o -5 6 1 16.40 12.99 4.75 o -4 6 1 84.06 93.00 16.09 o -3 6 1 67.52 78.33 11.25 o -2 6 1 33.89 33.41 5.72 o -1 6 1 47.08 45.54 6.38 o 0 6 1 73.62 61.00 9.40 o 1 6 1 6.88 8.60 3.53 o 2 6 1 499.67 518.13 18.01 o 3 6 1 41.21 34.03 6.99 o 4 6 1 5.09 5.33 4.04 o 5 6 1 253.27 258.10 13.41 o 6 6 1 41.66 51.30 11.78 o 7 6 1 150.96 158.15 20.39 o 8 6 1 79.86 65.56 13.68 o 9 6 1 51.44 49.70 10.80 o 10 6 1 11.22 13.54 4.34 o 11 6 1 0.75 5.46 5.24 o -10 7 1 5.14 13.51 5.10 o -9 7 1 39.11 35.79 8.81 o -8 7 1 156.78 146.18 14.27 o -7 7 1 227.29 224.55 19.60 o -6 7 1 53.16 45.27 8.75 o -5 7 1 100.72 83.20 13.98 o -4 7 1 162.86 138.28 14.24 o -3 7 1 745.15 694.72 23.83 o -2 7 1 11.05 10.51 4.93 o -1 7 1 282.45 280.96 13.76 o 0 7 1 366.58 329.11 23.45 o 1 7 1 254.97 225.19 10.61 o 2 7 1 1.32 3.41 3.24 o 3 7 1 128.29 94.30 17.03 o 4 7 1 140.12 129.99 15.89 o 5 7 1 11.56 9.83 4.50 o 6 7 1 4.05 9.25 5.18 o 7 7 1 28.04 35.88 8.08 o 8 7 1 17.39 19.77 5.76 o 9 7 1 3.46 3.60 6.09 o -8 8 1 72.62 72.06 14.39 o -7 8 1 25.99 25.30 6.86 o -6 8 1 21.86 28.47 8.20 o -5 8 1 113.65 113.96 23.92 o -4 8 1 4.22 10.83 6.00 o -3 8 1 39.82 42.00 9.68 o -2 8 1 386.35 384.84 15.34 o -1 8 1 3.71 5.20 4.06 o 0 8 1 98.68 92.04 18.03 o 1 8 1 273.88 286.60 23.90 o 2 8 1 91.09 85.07 16.69 o 3 8 1 229.23 238.34 14.71 o 4 8 1 99.17 89.64 20.10 o 5 8 1 32.18 29.59 7.95 o 6 8 1 62.19 60.61 18.58 o 7 8 1 158.68 162.77 20.11 o -4 9 1 115.92 98.09 23.35 o -3 9 1 595.92 588.52 24.44 o -2 9 1 47.39 44.06 14.50 o -1 9 1 384.77 386.95 25.80 o 0 9 1 369.51 311.60 16.51 o 1 9 1 0.05 5.80 5.20 o 2 9 1 472.91 509.56 25.13 o 3 9 1 104.06 81.50 27.21 o -16 0 2 33.22 38.34 39.90 o -15 0 2 329.93 241.36 23.08 o -14 0 2 1797.41 1742.69 134.17 o -13 0 2 234.83 264.82 17.31 o -12 0 2 241.54 257.06 19.01 o -11 0 2 2646.11 2739.19 71.52 o -10 0 2 2294.56 2237.41 61.18 o -9 0 2 119.60 112.44 7.32 o -8 0 2 2452.80 2261.77 34.31 o -7 0 2 16085.81 17017.38 123.61 o -6 0 2 1201.47 1404.32 24.34 o -5 0 2 3.26 8.80 1.64 o -4 0 2 4942.35 4499.00 108.97 o -3 0 2 5337.60 4790.68 125.22 o -2 0 2 196.64 207.46 15.06 o -1 0 2 4769.24 5022.66 202.58 o 0 0 2 757.29 699.77 25.64 o 1 0 2 60.93 59.83 4.07 o 2 0 2 1516.07 1343.03 39.25 o 3 0 2 2011.77 2080.43 43.09 o 4 0 2 407.71 363.20 12.49 o 5 0 2 139.96 131.01 5.69 o 6 0 2 26.95 28.52 6.66 o 7 0 2 1291.59 1267.28 27.42 o 8 0 2 1510.39 1486.17 40.53 o 9 0 2 1635.80 1550.60 71.28 o 10 0 2 2.94 10.63 5.07 o 11 0 2 777.47 782.34 33.61 o 12 0 2 18.60 22.85 8.49 o 13 0 2 550.99 552.34 26.60 o 14 0 2 78.33 56.33 27.77 o -16 1 2 215.01 147.05 48.56 o -15 1 2 173.62 170.12 34.93 o -14 1 2 130.40 108.16 20.83 o -13 1 2 256.38 204.42 17.05 o -12 1 2 10.11 10.91 4.27 o -11 1 2 23.19 23.21 4.79 o -10 1 2 668.92 709.75 23.54 o -9 1 2 1.09 4.50 2.07 o -8 1 2 944.80 985.00 17.03 o -7 1 2 562.44 575.37 9.53 o -6 1 2 7994.32 8195.32 78.31 o -5 1 2 33.75 63.80 3.09 o -4 1 2 12941.31 12699.88 75.20 o -3 1 2 5191.00 4911.02 54.20 o -2 1 2 372.69 338.23 7.59 o -1 1 2 2574.87 2475.52 51.16 o 0 1 2 29848.60 29526.42 107.95 o 1 1 2 502.17 380.88 8.46 o 2 1 2 328.95 328.88 11.31 o 3 1 2 24.17 21.86 3.80 o 4 1 2 485.58 413.71 7.25 o 5 1 2 141.74 125.97 4.20 o 6 1 2 37.64 33.34 4.84 o 7 1 2 4.93 8.18 2.65 o 8 1 2 67.19 57.48 9.04 o 9 1 2 2045.18 2104.42 40.61 o 10 1 2 651.56 675.61 22.49 o 11 1 2 57.88 41.26 8.65 o 12 1 2 216.67 227.00 14.40 o 13 1 2 192.66 220.17 15.28 o 14 1 2 21.49 15.16 8.93 o -16 2 2 95.71 80.84 19.34 o -15 2 2 57.56 42.74 13.19 o -14 2 2 7.36 9.22 5.14 o -13 2 2 199.42 195.28 11.80 o -12 2 2 83.73 79.13 16.92 o -11 2 2 179.10 178.17 9.33 o -10 2 2 20.61 23.39 4.90 o -9 2 2 17.62 17.73 3.74 o -8 2 2 52.72 45.30 6.26 o -7 2 2 511.47 537.78 8.61 o -6 2 2 790.08 830.66 11.23 o -5 2 2 432.65 390.24 6.25 o -4 2 2 673.08 648.70 7.63 o -3 2 2 455.65 474.24 9.05 o -2 2 2 1716.66 1589.84 26.84 o -1 2 2 147.82 172.93 5.39 o 0 2 2 2565.21 2464.67 49.17 o 1 2 2 2346.72 2349.55 35.78 o 2 2 2 796.90 664.23 7.95 o 3 2 2 1550.69 1732.65 17.58 o 4 2 2 15.72 24.73 3.46 o 5 2 2 265.96 255.85 6.18 o 6 2 2 183.46 173.52 6.41 o 7 2 2 504.84 512.03 14.14 o 8 2 2 201.92 208.55 10.05 o 9 2 2 1296.86 1266.72 33.36 o 10 2 2 4.67 6.49 3.04 o 11 2 2 22.94 38.43 7.96 o 12 2 2 6.34 3.34 5.01 o 13 2 2 289.59 268.54 13.15 o 14 2 2 90.95 52.01 12.94 o -15 3 2 14.22 12.84 7.71 o -14 3 2 205.96 171.87 19.13 o -13 3 2 18.08 17.80 6.73 o -12 3 2 8.21 10.02 5.31 o -11 3 2 72.12 64.57 12.04 o -10 3 2 211.92 213.05 9.81 o -9 3 2 78.42 74.83 12.11 o -8 3 2 2.25 5.51 2.55 o -7 3 2 368.78 350.16 8.88 o -6 3 2 701.71 756.13 12.98 o -5 3 2 5.12 8.12 2.68 o -4 3 2 22.22 20.45 2.28 o -3 3 2 539.12 575.34 8.49 o -2 3 2 81.43 90.98 3.51 o -1 3 2 602.58 628.95 11.96 o 0 3 2 661.91 697.43 14.14 o 1 3 2 0.80 3.26 1.82 o 2 3 2 2.05 4.78 2.40 o 3 3 2 1440.27 1523.19 30.29 o 4 3 2 361.30 352.02 7.94 o 5 3 2 103.23 102.82 4.43 o 6 3 2 47.01 49.88 9.23 o 7 3 2 223.00 221.33 8.74 o 8 3 2 61.59 61.21 11.19 o 9 3 2 51.29 48.66 8.30 o 10 3 2 1.05 1.23 3.13 o 11 3 2 70.62 61.84 18.16 o 12 3 2 1.63 6.35 4.78 o 13 3 2 1.46 1.68 5.74 o -14 4 2 230.29 257.55 12.27 o 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