#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/91/2219106.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_2219106_Fobs loop_ _publ_author_name 'Chen, Yun-Hua' 'Liu, Yin-Qiu' 'Zeng, Xi-Rui' _publ_section_title ; 2-[(6-Bromo-2-pyridyl)amino]pyridine N-oxide ; _journal_coeditor_code NC2103 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1557 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.498 _cell_angle_gamma 90.000 _cell_length_a 13.4024 _cell_length_b 5.3016 _cell_length_c 14.5618 _exptl_crystal_F_000 684.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file nc2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 216.76 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 2839.28 2659.21 353.47 o 4 0 0 4748.41 4631.14 192.76 o 6 0 0 7335.13 7130.56 189.96 o 8 0 0 3767.64 3708.53 104.78 o 10 0 0 102.88 98.84 17.00 o 12 0 0 1587.09 1632.96 65.85 o 14 0 0 474.93 596.83 50.97 o 1 1 0 2442.45 2296.56 52.26 o 2 1 0 7264.09 7547.69 160.94 o 3 1 0 7.35 15.99 2.95 o 4 1 0 3778.50 3816.97 72.92 o 5 1 0 37.83 31.00 4.63 o 6 1 0 83.07 107.97 6.80 o 7 1 0 2893.89 2906.81 62.40 o 8 1 0 245.60 223.66 10.39 o 9 1 0 9.80 12.70 8.55 o 10 1 0 1477.59 1471.82 40.94 o 11 1 0 29.96 22.96 14.21 o 12 1 0 137.18 131.53 22.10 o 13 1 0 432.33 436.02 32.11 o 14 1 0 126.15 120.44 24.97 o 15 1 0 36.30 55.03 25.73 o 0 2 0 3584.66 3511.51 48.78 o 1 2 0 686.01 637.39 16.93 o 2 2 0 739.26 751.72 52.04 o 3 2 0 1952.86 1941.75 60.23 o 4 2 0 1527.84 1604.98 36.39 o 5 2 0 1234.47 1206.68 26.60 o 6 2 0 865.41 840.54 22.67 o 7 2 0 205.32 216.69 11.25 o 8 2 0 99.28 109.00 13.70 o 9 2 0 1055.55 1029.64 33.75 o 10 2 0 52.87 52.50 14.78 o 11 2 0 177.74 177.29 18.23 o 12 2 0 84.77 87.20 17.34 o 13 2 0 4.04 5.05 19.54 o 14 2 0 97.01 85.78 25.86 o 15 2 0 228.15 243.02 31.15 o 1 3 0 4356.41 4047.94 96.81 o 2 3 0 403.15 405.60 11.59 o 3 3 0 119.95 126.91 13.83 o 4 3 0 398.71 434.47 25.32 o 5 3 0 769.15 751.06 34.11 o 6 3 0 29.15 31.24 10.59 o 7 3 0 1301.04 1262.12 28.98 o 8 3 0 1.56 4.40 11.31 o 9 3 0 565.84 573.11 24.82 o 10 3 0 298.67 293.65 21.93 o 11 3 0 537.67 536.88 26.88 o 12 3 0 2.59 11.12 18.30 o 13 3 0 328.69 342.85 26.71 o 0 4 0 215.79 206.08 18.01 o 1 4 0 636.28 620.55 21.13 o 2 4 0 29.78 33.08 11.55 o 3 4 0 712.72 754.13 29.39 o 4 4 0 4.86 12.03 13.79 o 5 4 0 253.35 283.28 23.81 o 6 4 0 3.98 5.23 12.01 o 7 4 0 30.62 36.89 14.40 o 8 4 0 126.15 140.01 17.69 o 9 4 0 123.00 134.74 18.71 o 10 4 0 36.15 28.35 16.47 o 11 4 0 385.72 367.35 26.08 o 12 4 0 17.39 22.88 25.89 o 1 5 0 160.37 176.23 17.56 o 2 5 0 320.38 345.31 21.42 o 3 5 0 18.75 13.07 14.28 o 4 5 0 127.45 152.76 18.43 o 5 5 0 91.81 102.07 21.69 o 6 5 0 5.41 8.41 14.65 o 7 5 0 8.88 13.96 16.60 o 8 5 0 81.08 67.28 19.56 o 9 5 0 17.15 9.76 17.52 o 0 6 0 41.36 38.61 33.22 o 1 6 0 114.22 122.15 26.09 o 2 6 0 19.97 28.02 18.39 o 3 6 0 59.39 77.82 23.96 o 4 6 0 6.75 11.00 22.09 o 5 6 0 22.82 20.69 23.45 o -15 0 1 506.49 554.86 52.38 o -13 0 1 183.50 283.94 37.90 o -11 0 1 3.86 -0.36 21.16 o -9 0 1 1466.84 1545.01 37.10 o -7 0 1 6916.13 7143.64 371.73 o -5 0 1 473.31 554.84 26.70 o -3 0 1 12276.39 12385.43 217.49 o -1 0 1 1891.15 2253.95 26.55 o 1 0 1 15.02 22.89 6.20 o 3 0 1 1235.96 1290.63 80.14 o 5 0 1 10475.15 9888.43 686.58 o 7 0 1 57.27 39.52 9.52 o 9 0 1 1404.28 1384.06 29.88 o 11 0 1 532.39 531.06 29.74 o 13 0 1 76.75 92.57 32.00 o 15 0 1 64.97 55.36 35.35 o -15 1 1 26.22 23.50 23.05 o -14 1 1 19.71 35.28 21.57 o -13 1 1 477.01 517.40 32.84 o -12 1 1 33.09 43.07 15.92 o -11 1 1 768.47 796.97 31.11 o -10 1 1 10.28 4.97 12.62 o -9 1 1 996.64 943.58 34.58 o -8 1 1 430.65 371.72 26.67 o -7 1 1 742.59 678.27 27.53 o -6 1 1 806.94 794.25 29.31 o -5 1 1 7385.60 7966.67 48.26 o -4 1 1 532.49 550.27 11.16 o -3 1 1 4141.29 4559.50 93.97 o -2 1 1 647.55 677.60 15.12 o -1 1 1 289.97 283.19 5.84 o 0 1 1 444.80 465.10 5.97 o 1 1 1 11255.56 10877.89 368.10 o 2 1 1 0.74 0.57 2.50 o 3 1 1 9381.68 9575.36 297.86 o 4 1 1 22.86 20.00 3.67 o 5 1 1 498.61 540.87 11.13 o 6 1 1 2085.35 2142.93 31.75 o 7 1 1 4319.58 4178.06 104.33 o 8 1 1 208.29 218.74 11.94 o 9 1 1 3277.93 3282.12 73.25 o 10 1 1 8.73 12.16 9.71 o 11 1 1 11.04 7.68 11.88 o 12 1 1 272.94 328.19 22.87 o 13 1 1 486.08 500.39 34.29 o 14 1 1 14.04 17.86 22.06 o 15 1 1 123.97 163.64 29.01 o -15 2 1 79.26 90.26 37.55 o -14 2 1 31.50 41.69 22.68 o -13 2 1 93.73 109.71 19.89 o -12 2 1 333.93 332.74 22.84 o -11 2 1 115.80 90.12 16.08 o -10 2 1 1828.78 1835.92 44.54 o -9 2 1 638.28 639.22 23.91 o -8 2 1 144.93 172.05 11.82 o -7 2 1 1568.96 1646.74 24.17 o -6 2 1 4097.81 4217.24 34.78 o -5 2 1 427.44 476.57 13.20 o -4 2 1 3445.38 3436.46 28.14 o -3 2 1 3724.60 3927.37 153.27 o -2 2 1 38.63 36.13 11.52 o -1 2 1 2662.57 2555.58 24.82 o 0 2 1 2731.05 2561.86 38.41 o 1 2 1 197.66 205.50 7.13 o 2 2 1 10509.83 9998.41 241.57 o 3 2 1 307.76 294.45 12.43 o 4 2 1 12.49 31.96 5.37 o 5 2 1 2111.53 2042.24 38.51 o 6 2 1 399.16 368.42 11.78 o 7 2 1 418.83 428.54 13.72 o 8 2 1 710.44 702.99 20.68 o 9 2 1 301.80 286.45 16.72 o 10 2 1 1052.50 1046.37 26.40 o 11 2 1 296.83 285.86 21.60 o 12 2 1 62.22 48.86 20.12 o 13 2 1 62.17 55.42 22.85 o 14 2 1 204.48 211.80 28.93 o -14 3 1 110.51 83.48 28.57 o -13 3 1 2.00 -10.15 23.06 o -12 3 1 6.54 13.16 16.71 o -11 3 1 12.35 8.43 15.05 o -10 3 1 8.37 3.07 14.41 o -9 3 1 165.16 146.80 16.26 o -8 3 1 2847.68 2891.36 42.88 o -7 3 1 3.16 1.30 11.21 o -6 3 1 357.50 339.52 17.71 o -5 3 1 244.63 264.40 15.06 o -4 3 1 1381.73 1390.22 33.86 o -3 3 1 632.22 683.12 24.03 o -2 3 1 1870.18 1793.90 37.94 o -1 3 1 364.20 383.00 14.13 o 0 3 1 1039.24 992.18 16.74 o 1 3 1 138.94 156.24 9.15 o 2 3 1 503.80 505.25 11.72 o 3 3 1 32.80 21.21 11.42 o 4 3 1 1146.86 1124.47 41.82 o 5 3 1 8.41 8.79 8.73 o 6 3 1 1184.34 1213.19 33.31 o 7 3 1 121.85 115.01 13.99 o 8 3 1 32.11 18.22 12.42 o 9 3 1 11.36 9.79 13.77 o 10 3 1 128.20 145.07 17.79 o 11 3 1 18.68 11.67 16.12 o 12 3 1 325.40 329.52 25.38 o 13 3 1 50.07 33.34 23.68 o -12 4 1 94.43 108.24 27.52 o -11 4 1 141.58 116.65 26.04 o -10 4 1 85.05 85.33 17.93 o -9 4 1 64.10 51.54 15.97 o -8 4 1 321.66 293.59 21.59 o -7 4 1 13.28 14.02 12.89 o -6 4 1 805.14 805.72 25.52 o -5 4 1 12.00 8.65 13.77 o -4 4 1 916.89 905.19 32.70 o -3 4 1 6.45 7.74 13.28 o -2 4 1 3.18 1.22 13.05 o -1 4 1 10.11 9.41 12.42 o 0 4 1 312.30 313.49 14.63 o 1 4 1 36.41 42.13 11.28 o 2 4 1 763.71 735.88 22.60 o 3 4 1 59.56 62.95 12.09 o 4 4 1 123.11 135.37 14.38 o 5 4 1 157.84 125.20 18.14 o 6 4 1 37.64 35.36 13.31 o 7 4 1 109.32 122.30 16.66 o 8 4 1 737.14 700.71 35.59 o 9 4 1 123.60 117.78 17.85 o 10 4 1 21.91 29.13 16.94 o 11 4 1 18.67 9.22 17.71 o 12 4 1 14.26 21.40 19.46 o -10 5 1 3.61 9.21 23.45 o -9 5 1 13.66 19.99 21.96 o -8 5 1 121.94 147.42 25.86 o -7 5 1 161.40 158.06 19.13 o -6 5 1 110.29 119.97 17.83 o -5 5 1 110.15 116.10 22.45 o -4 5 1 4.96 9.50 17.87 o -3 5 1 2.70 6.30 13.24 o -2 5 1 574.62 604.69 25.31 o -1 5 1 38.20 42.78 14.65 o 0 5 1 17.29 28.29 13.62 o 1 5 1 642.60 620.00 24.91 o 2 5 1 0.30 9.65 13.69 o 3 5 1 2.87 -6.08 13.60 o 4 5 1 86.42 100.71 19.89 o 5 5 1 0.99 -3.23 17.68 o 6 5 1 233.45 249.83 24.32 o 7 5 1 75.68 78.20 17.87 o 8 5 1 2.42 3.89 16.80 o 9 5 1 1.61 11.15 18.23 o -5 6 1 0.53 0.47 23.21 o -4 6 1 102.10 69.38 24.20 o -3 6 1 4.92 12.97 18.28 o -2 6 1 140.77 128.97 20.71 o -1 6 1 50.43 54.54 26.45 o 0 6 1 36.10 44.19 24.92 o 1 6 1 129.97 149.40 27.81 o 2 6 1 20.01 23.20 18.79 o 3 6 1 68.44 64.43 23.23 o 4 6 1 1.35 -8.53 22.24 o 5 6 1 90.33 115.96 26.71 o -16 0 2 228.53 334.94 46.52 o -14 0 2 580.51 592.69 49.27 o -12 0 2 540.93 611.03 45.86 o -10 0 2 3178.37 3189.47 72.05 o -8 0 2 4876.78 5144.06 313.54 o -6 0 2 4047.03 4146.76 45.90 o -4 0 2 6505.58 6778.28 357.31 o -2 0 2 1699.00 1874.34 75.36 o 0 0 2 5587.23 5705.56 194.81 o 2 0 2 6049.08 5876.85 404.26 o 4 0 2 8565.46 8406.38 368.03 o 6 0 2 2171.14 2063.58 182.45 o 8 0 2 2157.90 2183.75 50.99 o 10 0 2 684.80 764.67 31.56 o 12 0 2 1380.47 1433.60 44.60 o 14 0 2 143.87 138.69 25.51 o -15 1 2 105.76 152.77 26.16 o -14 1 2 326.36 359.52 31.07 o -13 1 2 79.12 69.62 20.57 o -12 1 2 675.59 738.66 28.29 o -11 1 2 1109.65 1142.34 31.43 o -10 1 2 362.73 366.37 31.58 o -9 1 2 445.43 394.27 26.16 o -8 1 2 954.29 852.80 45.91 o -7 1 2 447.84 482.88 27.43 o -6 1 2 7086.06 7271.52 251.91 o -5 1 2 1332.50 1377.43 32.84 o -4 1 2 177.31 202.48 7.46 o -3 1 2 4653.32 4736.12 81.57 o -2 1 2 1045.05 1087.97 19.37 o -1 1 2 10363.57 10431.83 169.10 o 0 1 2 5694.04 5750.55 133.08 o 1 1 2 10284.63 10608.54 266.57 o 2 1 2 6545.79 6761.81 150.31 o 3 1 2 2453.76 2364.58 50.61 o 4 1 2 1034.38 1054.66 25.98 o 5 1 2 849.75 798.47 15.72 o 6 1 2 5541.35 5577.80 114.36 o 7 1 2 49.24 68.10 8.59 o 8 1 2 769.82 793.04 17.76 o 9 1 2 1336.64 1335.47 31.09 o 10 1 2 518.41 475.62 19.56 o 11 1 2 58.18 65.51 13.28 o 12 1 2 123.04 157.50 19.94 o 13 1 2 4.13 -2.31 15.82 o 14 1 2 280.50 307.64 32.20 o 15 1 2 32.62 36.11 24.94 o -15 2 2 42.16 36.21 35.18 o -14 2 2 252.98 203.22 28.62 o -13 2 2 367.97 392.95 26.49 o -12 2 2 0.23 1.81 15.10 o -11 2 2 8.07 5.86 13.53 o -10 2 2 1509.84 1442.54 43.29 o -9 2 2 52.67 48.80 10.64 o -8 2 2 244.15 242.49 13.81 o -7 2 2 1620.34 1631.11 24.35 o -6 2 2 78.22 88.96 8.72 o -5 2 2 859.14 868.33 16.54 o -4 2 2 712.53 744.08 15.11 o -3 2 2 17.53 26.69 6.90 o -2 2 2 3387.10 3413.01 91.63 o -1 2 2 2852.11 2848.02 27.08 o 0 2 2 860.73 839.85 12.37 o 1 2 2 1319.69 1288.94 21.68 o 2 2 2 78.12 68.96 5.80 o 3 2 2 106.22 112.29 6.32 o 4 2 2 3213.83 3319.33 92.91 o 5 2 2 688.34 635.34 13.34 o 6 2 2 11.36 9.72 6.86 o 7 2 2 1718.12 1703.81 23.04 o 8 2 2 343.99 322.33 16.59 o 9 2 2 60.25 52.45 11.88 o 10 2 2 409.50 415.64 20.01 o 11 2 2 21.99 34.81 13.50 o 12 2 2 2.79 -0.72 16.14 o 13 2 2 39.54 51.93 22.91 o 14 2 2 44.51 33.89 24.48 o -14 3 2 12.10 15.79 26.42 o -13 3 2 3.07 5.01 23.47 o -12 3 2 150.14 165.10 26.36 o -11 3 2 312.62 326.14 22.86 o -10 3 2 1.19 1.71 14.24 o -9 3 2 949.29 974.40 29.04 o -8 3 2 0.39 -0.88 9.56 o -7 3 2 105.23 117.39 11.65 o -6 3 2 42.63 37.02 10.52 o -5 3 2 272.47 261.30 14.98 o -4 3 2 430.63 470.00 22.16 o -3 3 2 4155.81 3945.36 51.95 o -2 3 2 44.84 38.83 11.13 o -1 3 2 680.87 654.62 14.88 o 0 3 2 918.85 920.26 15.86 o 1 3 2 86.35 87.76 7.88 o 2 3 2 358.21 359.74 11.82 o 3 3 2 4111.86 4060.67 132.10 o 4 3 2 169.24 175.83 11.46 o 5 3 2 766.10 737.48 19.68 o 6 3 2 93.98 103.43 12.02 o 7 3 2 210.51 223.30 15.03 o 8 3 2 25.49 20.48 11.43 o 9 3 2 311.34 333.17 19.24 o 10 3 2 4.23 3.11 12.80 o 11 3 2 241.92 253.14 22.04 o 12 3 2 16.09 21.47 17.24 o 13 3 2 8.35 -14.17 22.38 o -12 4 2 15.89 19.14 24.78 o -11 4 2 152.95 169.53 27.61 o -10 4 2 63.26 54.18 22.64 o -9 4 2 6.87 13.93 18.31 o -8 4 2 37.21 33.65 14.31 o -7 4 2 915.15 943.87 28.11 o -6 4 2 82.63 80.11 13.76 o -5 4 2 579.19 562.11 34.48 o -4 4 2 42.09 38.63 15.52 o -3 4 2 8.34 5.47 13.42 o -2 4 2 259.97 265.75 16.83 o -1 4 2 1119.80 1164.37 21.88 o 0 4 2 2.92 -1.26 12.33 o 1 4 2 1613.69 1606.79 30.58 o 2 4 2 230.36 242.37 16.31 o 3 4 2 14.24 8.37 11.34 o 4 4 2 39.77 43.71 15.21 o 5 4 2 615.81 624.28 23.97 o 6 4 2 89.05 79.58 14.82 o 7 4 2 766.57 816.63 29.99 o 8 4 2 9.34 9.27 15.14 o 9 4 2 38.01 17.32 15.75 o 10 4 2 65.91 67.14 18.50 o 11 4 2 4.99 11.36 18.53 o -10 5 2 10.52 6.09 23.54 o -9 5 2 69.61 54.96 23.41 o -8 5 2 31.89 37.91 21.34 o -7 5 2 28.40 15.84 18.78 o -6 5 2 132.35 149.09 24.06 o -5 5 2 18.49 21.34 19.32 o -4 5 2 18.03 25.23 17.08 o -3 5 2 248.81 261.43 25.57 o -2 5 2 84.51 83.41 19.54 o -1 5 2 13.18 15.13 17.82 o 0 5 2 2.62 -1.51 13.28 o 1 5 2 60.58 39.37 14.29 o 2 5 2 19.26 32.80 14.83 o 3 5 2 374.76 371.81 32.54 o 4 5 2 70.87 63.79 19.59 o 5 5 2 46.87 32.59 19.32 o 6 5 2 94.28 95.38 17.67 o 7 5 2 91.38 83.48 18.57 o 8 5 2 20.08 27.87 17.88 o 9 5 2 23.52 25.67 19.46 o -5 6 2 8.13 -5.64 22.24 o -4 6 2 56.94 91.86 20.98 o -3 6 2 4.56 4.08 17.96 o -2 6 2 60.87 67.34 26.08 o -1 6 2 5.73 9.46 23.95 o 0 6 2 8.21 13.51 23.69 o 1 6 2 37.69 51.03 19.16 o 2 6 2 8.46 17.69 21.40 o 3 6 2 0.67 -8.46 20.81 o 4 6 2 70.08 80.79 25.81 o -15 0 3 123.23 151.83 36.29 o -13 0 3 235.50 294.42 36.82 o -11 0 3 1394.34 1502.45 40.30 o -9 0 3 144.40 167.68 18.25 o -7 0 3 558.99 701.13 23.78 o -5 0 3 12383.54 13182.61 1110.49 o -3 0 3 5042.56 5648.73 241.57 o -1 0 3 1003.87 938.38 23.03 o 1 0 3 10129.34 10032.85 170.86 o 3 0 3 1653.44 1584.80 91.50 o 5 0 3 97.35 106.62 8.86 o 7 0 3 1732.03 1737.43 50.17 o 9 0 3 2305.10 2270.34 47.23 o 11 0 3 15.66 19.23 17.87 o 13 0 3 407.00 398.79 33.93 o -16 1 3 23.59 19.10 33.99 o -15 1 3 371.05 424.84 48.34 o -14 1 3 76.12 57.58 22.78 o -13 1 3 622.87 688.51 34.27 o -12 1 3 197.81 221.17 19.04 o -11 1 3 53.61 44.58 12.37 o -10 1 3 35.36 39.17 11.16 o -9 1 3 3270.59 3156.22 249.80 o -8 1 3 5.06 4.70 8.44 o -7 1 3 4110.16 3967.36 174.50 o -6 1 3 550.74 520.31 11.66 o -5 1 3 309.33 349.14 9.17 o -4 1 3 224.83 231.38 7.01 o -3 1 3 2538.58 2518.55 38.68 o -2 1 3 32.39 36.73 3.76 o -1 1 3 46984.48 45889.94 954.15 o 0 1 3 1298.82 1280.49 42.45 o 1 1 3 3192.41 3410.51 83.15 o 2 1 3 137.16 144.20 7.04 o 3 1 3 3642.46 3622.72 51.05 o 4 1 3 2.33 6.28 4.65 o 5 1 3 1580.46 1376.50 41.10 o 6 1 3 196.41 195.78 10.42 o 7 1 3 874.77 884.07 17.48 o 8 1 3 463.88 461.65 15.12 o 9 1 3 10.93 18.20 10.72 o 10 1 3 22.57 16.88 11.25 o 11 1 3 854.82 857.97 25.13 o 12 1 3 4.26 5.77 16.42 o 13 1 3 242.56 257.41 23.74 o 14 1 3 27.50 40.77 20.02 o -15 2 3 35.30 36.95 35.06 o 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