#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233707.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_2233707_Fobs loop_ _publ_author_name 'Johnson, Marcelle' 'Lemmerer, Andreas' _publ_section_title ; 3-Bromopyridin-2-amine ; _journal_coeditor_code ZJ2050 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o385 _journal_volume 68 _journal_year 2012 _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 109.731 _cell_angle_gamma 90.000 _cell_length_a 12.2179 _cell_length_b 4.0007 _cell_length_c 12.8451 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7573 _cod_data_source_file zj2050Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11a_MJ_a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 145.55 _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 4000.49 3356.91 127.83 o 2 0 0 450.41 480.66 11.00 o 3 0 0 18.06 27.40 4.99 o 4 0 0 13364.79 15533.88 414.88 o 5 0 0 4291.50 5047.74 86.48 o 6 0 0 4566.06 5237.11 114.76 o 7 0 0 3300.90 3875.50 131.88 o 8 0 0 95.55 102.89 6.73 o 9 0 0 1442.40 1621.62 42.17 o 10 0 0 2519.90 2823.54 56.90 o 11 0 0 2267.54 2498.32 55.22 o 12 0 0 779.25 806.29 33.86 o 13 0 0 1.33 5.74 14.27 o 14 0 0 330.42 365.66 26.93 o 15 0 0 530.15 476.77 30.73 o 1 1 0 3675.02 3776.62 114.79 o 2 1 0 9370.73 10311.00 206.32 o 3 1 0 6651.65 7314.04 87.87 o 4 1 0 3403.65 3799.43 152.84 o 5 1 0 11.29 16.94 2.89 o 6 1 0 939.20 948.11 80.21 o 7 1 0 1169.54 1091.42 75.15 o 8 1 0 3797.41 3562.06 238.26 o 9 1 0 1978.26 1723.98 147.44 o 10 1 0 61.72 56.01 6.70 o 11 1 0 183.96 198.64 13.79 o 12 1 0 743.53 800.46 24.03 o 13 1 0 591.75 624.49 22.42 o 14 1 0 342.77 329.74 18.38 o 0 2 0 825.99 842.06 15.64 o 1 2 0 418.52 462.78 8.53 o 2 2 0 149.69 162.96 3.97 o 3 2 0 11.15 11.98 2.39 o 4 2 0 394.52 396.65 6.84 o 5 2 0 754.82 805.41 33.07 o 6 2 0 600.44 590.51 45.74 o 7 2 0 381.01 384.12 27.28 o 8 2 0 104.01 109.44 5.46 o 9 2 0 277.23 266.30 18.60 o 10 2 0 95.95 89.56 9.64 o 11 2 0 312.58 301.36 37.13 o 12 2 0 7.87 14.17 10.74 o 13 2 0 12.00 15.73 11.33 o 14 2 0 2.14 6.28 11.42 o 1 3 0 174.20 177.04 8.06 o 2 3 0 225.63 228.98 8.95 o 3 3 0 24.57 19.07 5.98 o 4 3 0 111.76 106.86 5.99 o 5 3 0 26.17 26.01 4.45 o 6 3 0 39.37 31.30 5.15 o 7 3 0 31.39 22.40 5.50 o 8 3 0 163.31 152.70 7.28 o 9 3 0 79.58 75.67 6.61 o 10 3 0 0.91 -1.08 6.35 o 11 3 0 0.05 5.76 7.93 o 12 3 0 24.12 46.58 12.86 o 0 4 0 1205.83 1184.30 41.03 o 1 4 0 349.67 346.09 12.72 o 2 4 0 13.31 14.63 7.86 o 3 4 0 7.68 7.84 8.06 o 4 4 0 221.99 223.20 11.75 o 5 4 0 397.18 392.27 28.77 o 6 4 0 455.73 427.90 47.12 o 7 4 0 192.70 196.96 23.99 o 8 4 0 10.34 4.62 8.43 o 9 4 0 181.06 160.56 24.19 o 1 5 0 99.57 111.93 12.06 o 2 5 0 346.83 355.15 15.82 o 3 5 0 426.61 457.96 19.78 o 4 5 0 101.83 125.73 12.91 o -15 1 1 125.38 124.83 14.65 o -14 1 1 174.97 178.96 15.30 o -13 1 1 332.90 340.24 17.85 o -12 1 1 31.35 43.70 10.92 o -11 1 1 152.12 141.82 14.75 o -10 1 1 602.28 546.47 41.15 o -9 1 1 1116.75 1039.61 68.43 o -8 1 1 824.55 845.81 34.32 o -7 1 1 638.09 664.02 26.18 o -6 1 1 648.42 674.98 24.42 o -5 1 1 3088.94 3269.09 121.47 o -4 1 1 789.59 834.96 20.79 o -3 1 1 3280.26 3580.95 79.97 o -2 1 1 5.54 7.88 1.32 o -1 1 1 6.74 6.76 0.86 o 0 1 1 1456.06 1526.38 104.87 o 1 1 1 9626.80 10361.84 288.19 o 2 1 1 7119.50 7945.48 131.34 o 3 1 1 647.24 752.24 20.15 o 4 1 1 95.57 93.02 3.18 o 5 1 1 1568.55 1670.04 108.77 o 6 1 1 1951.73 1940.30 151.82 o 7 1 1 1450.23 1338.05 89.16 o 8 1 1 229.13 209.46 29.45 o 9 1 1 1.11 3.13 5.52 o 10 1 1 29.21 35.05 9.79 o 11 1 1 424.08 456.44 35.21 o 12 1 1 277.27 283.78 16.48 o 13 1 1 245.08 242.70 16.27 o 14 1 1 79.61 85.03 13.43 o -14 2 1 26.18 39.83 12.48 o -13 2 1 490.53 501.79 26.51 o -12 2 1 706.68 741.15 24.29 o -11 2 1 890.85 837.85 110.67 o -10 2 1 449.65 419.70 27.21 o -9 2 1 15.83 14.33 4.86 o -8 2 1 837.07 830.89 34.85 o -7 2 1 3774.18 3673.44 190.06 o -6 2 1 3028.82 2961.36 190.04 o -5 2 1 1464.20 1499.70 46.85 o -4 2 1 29.69 31.75 3.07 o -3 2 1 982.02 1036.65 29.38 o -2 2 1 5102.42 5109.64 155.23 o -1 2 1 5717.39 6102.06 32.70 o 0 2 1 1234.55 1275.95 14.79 o 1 2 1 1921.14 2027.62 85.16 o 2 2 1 130.23 123.47 3.51 o 3 2 1 5994.14 6594.34 68.43 o 4 2 1 3853.55 3855.37 140.16 o 5 2 1 4319.29 4317.07 264.53 o 6 2 1 307.52 311.33 13.15 o 7 2 1 1098.65 1154.16 79.12 o 8 2 1 335.83 329.80 21.00 o 9 2 1 1280.84 1283.20 86.42 o 10 2 1 1733.89 1636.45 125.23 o 11 2 1 223.64 240.51 15.40 o 12 2 1 0.68 1.68 10.33 o 13 2 1 286.33 278.82 17.40 o -12 3 1 1.48 13.61 13.26 o -11 3 1 89.41 56.23 10.96 o -10 3 1 756.14 664.79 43.25 o -9 3 1 673.29 665.29 32.44 o -8 3 1 779.80 737.53 38.59 o -7 3 1 732.60 732.31 45.65 o -6 3 1 124.19 132.55 10.78 o -5 3 1 1918.65 1885.24 60.34 o -4 3 1 2939.19 2857.32 87.81 o -3 3 1 2419.73 2527.83 43.64 o -2 3 1 310.94 310.90 9.79 o -1 3 1 84.40 85.73 6.81 o 0 3 1 825.83 838.90 20.35 o 1 3 1 3813.45 3937.56 48.56 o 2 3 1 2870.45 2994.75 34.60 o 3 3 1 467.49 484.25 9.50 o 4 3 1 12.87 8.80 4.12 o 5 3 1 698.98 700.17 39.01 o 6 3 1 1521.54 1500.88 111.09 o 7 3 1 1232.48 1206.62 77.49 o 8 3 1 916.05 873.56 64.14 o 9 3 1 29.39 14.35 8.94 o 10 3 1 200.40 192.24 19.44 o 11 3 1 388.38 395.93 37.40 o 12 3 1 663.49 653.85 23.86 o -10 4 1 148.58 117.78 16.46 o -9 4 1 0.35 0.61 8.59 o -8 4 1 159.13 146.63 15.76 o -7 4 1 113.43 100.04 12.93 o -6 4 1 716.52 687.41 81.66 o -5 4 1 297.33 267.50 12.60 o -4 4 1 8.40 10.21 8.31 o -3 4 1 45.30 44.35 8.58 o -2 4 1 699.30 715.05 16.75 o -1 4 1 840.38 825.65 17.65 o 0 4 1 229.99 212.55 10.99 o 1 4 1 13.37 4.80 7.51 o 2 4 1 60.08 67.83 8.80 o 3 4 1 317.23 309.23 12.60 o 4 4 1 634.98 624.34 29.84 o 5 4 1 249.00 243.99 16.96 o 6 4 1 38.47 34.53 8.95 o 7 4 1 2.52 -6.58 10.15 o 8 4 1 129.13 114.92 27.78 o 9 4 1 234.52 196.33 32.88 o -5 5 1 0.94 2.39 10.91 o -4 5 1 8.70 7.67 10.76 o -3 5 1 6.34 2.39 10.38 o -2 5 1 11.90 18.06 10.41 o -1 5 1 1.70 1.46 9.95 o 0 5 1 25.22 22.18 10.44 o 1 5 1 12.62 2.53 10.30 o 2 5 1 4.51 1.53 10.29 o 3 5 1 12.75 8.20 10.54 o 4 5 1 2.57 0.65 10.47 o -15 0 2 88.27 86.62 19.50 o -14 0 2 585.70 601.05 32.08 o -13 0 2 771.93 874.00 36.56 o -12 0 2 1718.76 1881.07 50.74 o -11 0 2 627.74 656.27 16.89 o -10 0 2 156.19 154.49 9.92 o -9 0 2 2115.41 2324.79 30.35 o -8 0 2 4743.98 4931.16 462.88 o -7 0 2 2939.00 3096.64 267.47 o -6 0 2 5542.21 6214.98 368.44 o -5 0 2 223.38 301.21 25.44 o -4 0 2 11106.86 10438.44 1204.16 o -3 0 2 11903.64 11213.03 202.26 o -2 0 2 18698.00 17596.70 470.84 o -1 0 2 2782.23 2691.05 167.84 o 0 0 2 1612.62 1718.57 235.09 o 1 0 2 355.50 370.92 12.46 o 2 0 2 6812.98 7360.64 122.17 o 3 0 2 10892.35 12436.23 113.13 o 4 0 2 6067.25 7442.54 74.04 o 5 0 2 730.16 883.71 26.93 o 6 0 2 417.26 411.08 22.46 o 7 0 2 2576.82 2431.45 55.05 o 8 0 2 7667.24 7494.54 99.71 o 9 0 2 2329.75 2392.87 54.88 o 10 0 2 15.81 18.66 13.42 o 11 0 2 44.12 58.76 16.13 o 12 0 2 831.28 858.55 36.56 o 13 0 2 708.73 669.18 34.02 o 14 0 2 430.58 355.78 27.78 o -15 1 2 390.53 415.53 20.86 o -14 1 2 202.54 234.64 16.63 o -13 1 2 40.46 37.45 11.52 o -12 1 2 379.94 353.57 44.86 o -11 1 2 1403.88 1295.59 77.62 o -10 1 2 1440.76 1314.61 85.92 o -9 1 2 1402.01 1322.27 45.08 o -8 1 2 190.98 179.47 7.21 o -7 1 2 1016.47 964.85 39.59 o -6 1 2 2336.77 2334.29 134.69 o -5 1 2 4693.36 5075.06 97.95 o -4 1 2 6847.25 7336.13 149.20 o -3 1 2 136.29 151.47 5.83 o -2 1 2 3.64 5.44 1.22 o -1 1 2 6200.84 6087.17 405.96 o 0 1 2 21186.00 19733.57 1203.73 o 1 1 2 325.90 320.37 10.89 o 2 1 2 1028.60 1090.72 41.31 o 3 1 2 625.58 743.39 23.38 o 4 1 2 3831.52 4021.21 240.96 o 5 1 2 2893.68 3056.48 156.78 o 6 1 2 4271.05 4096.18 323.20 o 7 1 2 2237.94 2144.72 182.01 o 8 1 2 265.41 251.10 24.24 o 9 1 2 585.87 533.90 72.08 o 10 1 2 844.62 948.61 25.42 o 11 1 2 1384.46 1460.62 50.61 o 12 1 2 308.51 294.95 17.16 o 13 1 2 15.67 17.10 11.34 o 14 1 2 49.88 47.33 12.80 o -14 2 2 25.38 36.84 12.88 o -13 2 2 247.25 276.28 18.11 o -12 2 2 166.60 158.25 17.42 o -11 2 2 24.48 12.99 8.26 o -10 2 2 18.43 11.56 5.59 o -9 2 2 306.83 283.20 10.16 o -8 2 2 310.72 303.57 16.46 o -7 2 2 295.64 290.05 18.55 o -6 2 2 65.45 59.88 4.37 o -5 2 2 16.55 17.19 3.40 o -4 2 2 16.85 12.08 2.74 o -3 2 2 1296.30 1275.42 46.64 o -2 2 2 688.03 690.45 30.27 o -1 2 2 685.03 640.63 37.08 o 0 2 2 425.16 438.91 18.91 o 1 2 2 667.05 638.21 20.64 o 2 2 2 1131.06 1231.15 29.72 o 3 2 2 970.70 1072.93 42.76 o 4 2 2 297.45 306.53 16.03 o 5 2 2 1.77 0.52 3.61 o 6 2 2 64.03 65.87 7.04 o 7 2 2 288.42 287.44 15.30 o 8 2 2 144.51 155.63 12.02 o 9 2 2 225.72 234.20 15.71 o 10 2 2 78.84 85.27 12.09 o 11 2 2 15.29 18.01 10.62 o 12 2 2 22.82 20.40 11.19 o 13 2 2 109.27 114.67 14.18 o -13 3 2 2.70 11.18 13.98 o -12 3 2 5.15 -7.37 8.78 o -11 3 2 1.40 -8.20 8.20 o -10 3 2 142.68 129.57 8.51 o -9 3 2 1.49 -5.46 5.46 o -8 3 2 0.05 -2.13 5.16 o -7 3 2 17.28 12.00 4.89 o -6 3 2 264.15 262.28 14.67 o -5 3 2 65.19 66.84 4.29 o -4 3 2 22.17 20.21 4.13 o -3 3 2 61.53 69.12 5.95 o -2 3 2 42.03 47.24 6.46 o -1 3 2 149.44 156.28 8.03 o 0 3 2 234.63 246.17 9.06 o 1 3 2 12.89 11.45 5.80 o 2 3 2 0.72 1.27 5.53 o 3 3 2 84.44 91.56 4.89 o 4 3 2 68.00 74.11 5.41 o 5 3 2 24.47 22.93 5.42 o 6 3 2 127.33 125.71 12.52 o 7 3 2 130.26 128.85 10.02 o 8 3 2 28.72 21.85 9.19 o 9 3 2 41.48 44.65 7.85 o 10 3 2 17.04 14.72 8.50 o 11 3 2 7.18 19.82 11.48 o -10 4 2 46.31 46.88 17.65 o -9 4 2 259.57 255.77 20.39 o -8 4 2 239.95 229.01 20.92 o -7 4 2 92.47 92.35 17.27 o -6 4 2 143.60 148.74 11.55 o -5 4 2 30.78 28.13 8.88 o -4 4 2 174.47 184.76 11.36 o -3 4 2 578.52 591.74 17.26 o -2 4 2 770.94 767.30 17.36 o -1 4 2 296.40 291.00 12.12 o 0 4 2 1.38 -3.46 7.67 o 1 4 2 124.87 116.03 9.77 o 2 4 2 467.35 483.93 14.63 o 3 4 2 614.00 630.77 19.34 o 4 4 2 241.70 229.65 12.60 o 5 4 2 10.76 14.58 8.43 o 6 4 2 30.60 28.47 8.64 o 7 4 2 164.86 165.42 11.95 o 8 4 2 372.41 363.76 88.19 o 9 4 2 138.69 124.56 24.32 o -5 5 2 245.65 253.78 15.45 o -4 5 2 311.28 305.22 15.89 o -3 5 2 59.67 57.74 11.64 o -2 5 2 5.67 4.19 10.18 o -1 5 2 301.44 327.34 15.55 o 0 5 2 574.23 600.18 18.87 o 1 5 2 269.95 287.50 14.99 o 2 5 2 35.98 43.44 11.00 o 3 5 2 2.94 1.38 10.45 o -15 1 3 54.14 53.16 13.19 o -14 1 3 4.70 12.82 11.64 o -13 1 3 398.92 420.46 20.50 o -12 1 3 222.88 230.88 20.98 o -11 1 3 432.50 383.81 26.72 o -10 1 3 449.98 389.54 18.97 o -9 1 3 0.18 -3.96 5.11 o -8 1 3 346.05 356.90 9.07 o -7 1 3 1603.51 1661.03 66.82 o -6 1 3 867.21 786.47 26.91 o -5 1 3 1576.45 1573.71 13.94 o -4 1 3 1026.30 1128.50 40.51 o -3 1 3 1018.20 985.57 42.53 o -2 1 3 2488.23 2270.89 148.41 o -1 1 3 5575.58 5208.27 435.04 o 0 1 3 3214.19 2956.13 205.09 o 1 1 3 77.28 71.36 2.37 o 2 1 3 585.70 676.66 24.00 o 3 1 3 2505.23 2912.75 68.37 o 4 1 3 1075.17 1126.16 28.02 o 5 1 3 1317.91 1366.81 117.46 o 6 1 3 186.83 184.80 16.82 o 7 1 3 55.02 50.83 5.05 o 8 1 3 9.67 3.11 4.85 o 9 1 3 1131.11 1100.91 111.28 o 10 1 3 1277.55 1277.89 62.22 o 11 1 3 53.75 55.52 12.03 o 12 1 3 3.57 8.27 10.87 o 13 1 3 149.70 138.57 15.07 o -14 2 3 516.55 547.82 24.28 o -13 2 3 388.49 379.88 25.20 o -12 2 3 56.55 44.18 10.00 o -11 2 3 115.21 97.28 7.05 o -10 2 3 742.13 723.46 23.57 o -9 2 3 1954.18 1938.39 85.42 o -8 2 3 2009.47 1997.98 73.71 o -7 2 3 751.42 738.14 28.45 o -6 2 3 190.29 197.35 11.52 o -5 2 3 2820.60 2786.88 67.19 o -4 2 3 2940.82 2846.56 133.14 o -3 2 3 4267.03 4031.93 209.07 o -2 2 3 1321.82 1162.30 64.16 o -1 2 3 98.23 101.78 6.32 o 0 2 3 596.74 570.54 25.53 o 1 2 3 12039.79 12853.72 309.20 o 2 2 3 4039.03 4242.91 127.11 o 3 2 3 360.16 352.04 15.11 o 4 2 3 316.44 335.54 17.31 o 5 2 3 1065.51 1076.24 85.17 o 6 2 3 1566.08 1566.10 88.01 o 7 2 3 1668.55 1642.52 109.10 o 8 2 3 1743.07 1724.25 135.02 o 9 2 3 105.41 98.16 8.79 o 10 2 3 145.04 156.61 14.18 o 11 2 3 596.73 604.22 22.51 o 12 2 3 711.51 687.24 24.45 o -13 3 3 136.37 90.00 30.29 o -12 3 3 292.82 216.04 14.16 o -11 3 3 677.97 643.95 32.93 o -10 3 3 847.78 822.01 33.95 o -9 3 3 10.99 13.52 5.60 o -8 3 3 644.81 662.07 33.55 o -7 3 3 1580.16 1523.86 82.45 o -6 3 3 2222.33 2077.83 63.90 o -5 3 3 652.17 593.89 18.80 o -4 3 3 26.33 22.85 4.34 o -3 3 3 95.74 86.89 6.49 o -2 3 3 2214.21 2157.94 72.03 o -1 3 3 2464.43 2436.08 68.15 o 0 3 3 1431.31 1395.41 43.55 o 1 3 3 999.09 1066.99 43.92 o 2 3 3 116.60 128.73 6.46 o 3 3 3 1849.82 1881.01 99.08 o 4 3 3 2183.94 2094.38 115.93 o 5 3 3 1703.05 1657.57 88.21 o 6 3 3 223.68 223.31 15.42 o 7 3 3 52.66 52.69 5.72 o 8 3 3 238.22 238.41 18.30 o 9 3 3 910.99 914.69 64.06 o 10 3 3 812.91 829.48 24.86 o 11 3 3 100.51 79.78 18.49 o -10 4 3 308.52 284.22 16.92 o -9 4 3 148.24 144.86 13.71 o -8 4 3 287.74 269.43 25.73 o -7 4 3 184.57 171.36 21.09 o -6 4 3 123.84 125.98 11.14 o -5 4 3 204.31 217.91 12.31 o -4 4 3 365.99 360.18 13.74 o -3 4 3 447.99 433.24 14.40 o -2 4 3 130.52 129.75 10.18 o -1 4 3 9.17 10.79 7.90 o 0 4 3 150.84 160.13 10.43 o 1 4 3 437.94 462.91 15.02 o 2 4 3 582.77 601.01 28.84 o 3 4 3 322.48 322.04 19.24 o 4 4 3 2.63 -3.48 8.05 o 5 4 3 69.33 61.18 9.18 o 6 4 3 282.11 280.07 31.03 o 7 4 3 362.10 350.95 87.21 o 8 4 3 147.11 131.95 26.30 o -5 5 3 12.68 3.85 11.16 o -4 5 3 0.05 1.13 10.87 o -3 5 3 8.62 8.56 10.80 o -2 5 3 50.89 42.53 11.32 o -1 5 3 31.40 20.97 10.62 o 0 5 3 0.71 1.07 10.29 o 1 5 3 7.95 5.17 10.23 o 2 5 3 1.33 -1.37 10.38 o 3 5 3 7.67 14.06 10.90 o -16 0 4 578.41 592.18 35.29 o -15 0 4 745.34 835.25 39.68 o -14 0 4 509.50 519.74 32.67 o -13 0 4 254.42 235.04 13.98 o -12 0 4 886.50 857.04 34.49 o -11 0 4 1940.65 1986.23 179.07 o -10 0 4 2085.54 2349.79 100.77 o -9 0 4 3071.78 3464.40 39.49 o -8 0 4 393.88 448.02 30.58 o -7 0 4 791.39 777.92 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