#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230214.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_2230214_Fobs loop_ _publ_author_name 'Hu, Zhi-Nan' 'Yang, Hui-Bin' 'Luo, Huan' 'Li, Bin' _publ_section_title ; 3-Chloropyridin-2-amine ; _journal_coeditor_code ZS2107 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1138 _journal_volume 67 _journal_year 2011 _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 90.581 _cell_angle_gamma 90.000 _cell_length_a 11.1486 _cell_length_b 5.4531 _cell_length_c 9.8444 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file zs2107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101226B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.28 _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 0 132.79 132.08 6.50 o 2 0 0 1814.72 1848.43 88.88 o 3 0 0 36.49 21.12 1.14 o 4 0 0 5758.29 4685.94 173.86 o 5 0 0 51.23 28.38 1.21 o 6 0 0 52.64 28.38 1.24 o 7 0 0 408.91 360.46 13.48 o 8 0 0 72.65 66.91 3.54 o 9 0 0 110.60 123.99 6.31 o 10 0 0 97.66 92.12 4.84 o 11 0 0 17.97 21.20 1.57 o 12 0 0 0.49 -0.07 0.63 o 13 0 0 0.39 -0.13 0.61 o 1 1 0 281.45 401.72 13.12 o 2 1 0 1558.59 1817.93 87.39 o 3 1 0 2003.76 1882.38 49.31 o 4 1 0 946.59 810.86 19.36 o 5 1 0 29.76 38.09 1.11 o 6 1 0 313.04 279.11 7.41 o 7 1 0 128.78 116.76 3.57 o 8 1 0 276.17 241.96 7.23 o 9 1 0 106.33 100.15 3.67 o 10 1 0 2.37 1.34 0.39 o 11 1 0 42.93 41.95 1.78 o 12 1 0 58.72 68.12 2.71 o 13 1 0 5.55 10.55 0.84 o 1 2 0 120.85 182.09 6.32 o 2 2 0 20.23 23.17 1.04 o 3 2 0 110.54 136.26 3.68 o 4 2 0 448.00 442.73 11.77 o 5 2 0 311.21 299.58 8.00 o 6 2 0 304.53 271.32 7.24 o 7 2 0 351.00 314.41 9.47 o 8 2 0 113.97 108.21 3.43 o 9 2 0 141.09 141.11 4.42 o 10 2 0 4.52 5.08 0.73 o 11 2 0 59.63 62.60 2.51 o 12 2 0 1.78 1.80 1.08 o 1 3 0 1.87 0.59 0.31 o 2 3 0 109.25 134.33 4.83 o 3 3 0 1531.10 1899.40 64.44 o 4 3 0 17.07 14.49 1.33 o 5 3 0 5.37 7.45 0.60 o 6 3 0 6.49 5.59 0.52 o 7 3 0 314.16 291.47 8.82 o 8 3 0 2.97 2.85 0.46 o 9 3 0 0.37 -0.08 0.35 o 10 3 0 62.54 61.38 2.49 o 11 3 0 1.34 1.53 0.53 o 0 4 0 116.88 155.71 7.95 o 1 4 0 16.06 22.26 1.16 o 2 4 0 3.43 4.52 0.60 o 3 4 0 26.45 31.02 1.49 o 4 4 0 15.08 14.05 0.96 o 5 4 0 46.33 44.19 1.93 o 6 4 0 33.78 34.00 1.59 o 7 4 0 73.19 69.48 2.78 o 8 4 0 1.20 1.34 0.49 o 9 4 0 9.06 10.56 0.80 o 10 4 0 0.30 -0.18 0.45 o 1 5 0 0.37 -0.05 0.75 o 2 5 0 0.05 -0.23 0.49 o 3 5 0 7.82 7.35 0.88 o 4 5 0 22.63 23.63 1.40 o 5 5 0 3.01 3.54 0.72 o 6 5 0 1.70 1.41 0.64 o 7 5 0 1.34 0.63 1.43 o 8 5 0 5.78 5.82 0.72 o 0 6 0 114.28 126.12 6.89 o 1 6 0 4.54 2.13 1.20 o 2 6 0 10.47 8.03 0.96 o 3 6 0 10.42 8.63 0.98 o 4 6 0 4.87 4.66 0.91 o 5 6 0 4.18 3.43 0.89 o -13 1 1 6.22 9.94 1.13 o -12 1 1 4.78 5.57 0.63 o -11 1 1 2.15 2.22 0.46 o -10 1 1 0.04 -0.46 0.30 o -9 1 1 39.63 34.97 1.28 o -8 1 1 4.08 5.28 0.43 o -7 1 1 0.39 0.42 0.21 o -6 1 1 183.26 174.62 4.69 o -5 1 1 16.80 13.71 0.51 o -4 1 1 132.84 115.49 3.10 o -3 1 1 258.90 240.19 6.32 o -2 1 1 260.20 271.26 13.62 o -1 1 1 248.03 283.99 17.42 o 0 1 1 1194.80 1517.53 46.74 o 1 1 1 3347.37 4163.59 392.83 o 2 1 1 338.08 368.79 18.92 o 3 1 1 34.71 36.99 1.34 o 4 1 1 68.02 70.31 2.55 o 5 1 1 626.72 571.21 16.89 o 6 1 1 9.06 6.61 0.36 o 7 1 1 45.91 48.62 1.44 o 8 1 1 143.97 132.15 4.73 o 9 1 1 8.77 7.34 0.66 o 10 1 1 7.41 7.55 0.73 o 11 1 1 3.30 4.01 0.54 o 12 1 1 9.81 12.35 0.88 o 13 1 1 2.15 2.18 0.59 o -12 2 1 1.17 1.25 0.75 o -11 2 1 19.05 21.23 1.28 o -10 2 1 5.39 5.52 0.58 o -9 2 1 38.42 38.53 1.43 o -8 2 1 39.65 34.88 1.31 o -7 2 1 424.24 394.97 10.59 o -6 2 1 24.85 24.08 0.84 o -5 2 1 14.86 16.23 0.62 o -4 2 1 222.69 224.38 6.73 o -3 2 1 745.90 838.83 24.77 o -2 2 1 53.61 63.44 2.00 o -1 2 1 0.26 0.34 0.16 o 0 2 1 189.72 295.01 12.73 o 1 2 1 11.38 12.88 0.65 o 2 2 1 531.57 739.95 21.73 o 3 2 1 455.88 543.59 16.13 o 4 2 1 265.32 304.52 13.90 o 5 2 1 2.21 3.36 0.31 o 6 2 1 136.80 117.10 3.63 o 7 2 1 176.70 150.21 4.11 o 8 2 1 74.89 68.99 2.03 o 9 2 1 0.30 -0.17 0.33 o 10 2 1 0.28 -0.23 0.44 o 11 2 1 11.82 12.39 0.85 o 12 2 1 1.95 0.87 0.49 o -11 3 1 0.68 -0.07 0.44 o -10 3 1 32.35 32.68 1.36 o -9 3 1 33.43 31.89 1.30 o -8 3 1 13.96 13.68 1.21 o -7 3 1 8.18 8.92 0.59 o -6 3 1 83.40 75.99 2.24 o -5 3 1 229.57 224.28 6.85 o -4 3 1 73.58 74.84 2.45 o -3 3 1 28.43 31.49 1.20 o -2 3 1 53.32 59.83 3.77 o -1 3 1 338.92 472.50 21.37 o 0 3 1 168.34 234.09 8.16 o 1 3 1 140.96 215.78 7.56 o 2 3 1 13.96 22.19 1.09 o 3 3 1 172.99 213.78 7.51 o 4 3 1 104.16 98.21 3.62 o 5 3 1 130.08 123.37 3.81 o 6 3 1 2.10 1.79 0.42 o 7 3 1 20.62 18.72 1.02 o 8 3 1 15.92 14.64 1.25 o 9 3 1 44.50 38.11 1.69 o 10 3 1 17.86 15.95 0.99 o 11 3 1 0.00 -0.30 0.44 o -10 4 1 2.11 1.63 0.53 o -9 4 1 73.76 75.02 2.63 o -8 4 1 17.10 15.47 0.91 o -7 4 1 1.09 0.85 0.91 o -6 4 1 89.06 79.92 3.11 o -5 4 1 1.63 1.86 0.51 o -4 4 1 14.10 13.28 0.91 o -3 4 1 5.29 3.20 1.47 o -2 4 1 302.59 387.17 13.45 o -1 4 1 60.64 76.28 2.95 o 0 4 1 8.25 10.54 0.78 o 1 4 1 125.22 169.85 6.13 o 2 4 1 107.92 140.67 5.16 o 3 4 1 19.30 19.62 1.16 o 4 4 1 56.07 68.99 2.78 o 5 4 1 27.07 22.53 1.24 o 6 4 1 67.10 62.64 2.57 o 7 4 1 31.20 29.98 1.48 o 8 4 1 57.83 55.05 2.33 o 9 4 1 0.09 -0.19 0.43 o 10 4 1 28.51 24.31 1.36 o -8 5 1 0.77 0.21 0.52 o -7 5 1 0.57 0.54 0.52 o -6 5 1 8.41 8.25 0.88 o -5 5 1 43.16 40.35 2.26 o -4 5 1 43.53 40.77 1.92 o -3 5 1 0.19 -0.63 0.83 o -2 5 1 0.03 -0.70 0.47 o -1 5 1 108.16 134.73 5.03 o 0 5 1 145.22 173.73 6.47 o 1 5 1 0.13 -0.44 1.06 o 2 5 1 2.65 0.55 0.96 o 3 5 1 35.26 40.41 1.97 o 4 5 1 23.69 21.68 1.41 o 5 5 1 4.61 5.24 0.81 o 6 5 1 11.77 11.09 1.03 o 7 5 1 0.21 0.33 0.58 o 8 5 1 0.25 -0.07 0.60 o -4 6 1 2.25 1.47 1.04 o -3 6 1 12.02 11.08 1.05 o -2 6 1 31.32 32.77 1.74 o -1 6 1 0.39 -0.83 0.55 o 0 6 1 2.12 1.45 1.11 o 1 6 1 1.59 1.79 0.71 o 2 6 1 29.55 32.12 1.74 o 3 6 1 4.12 2.68 0.71 o 4 6 1 0.08 -0.73 0.75 o -13 0 2 0.09 0.28 0.65 o -12 0 2 1.51 -0.05 0.61 o -11 0 2 168.90 207.33 10.40 o -9 0 2 1.71 4.36 0.54 o -8 0 2 0.46 -0.40 0.31 o -7 0 2 137.17 100.88 3.99 o -6 0 2 215.15 165.63 6.31 o -5 0 2 2434.13 2155.86 79.75 o -4 0 2 1081.23 1048.72 39.24 o -3 0 2 1507.47 1499.06 179.13 o -2 0 2 1309.79 1242.55 186.64 o -1 0 2 5917.81 6492.44 382.42 o 0 0 2 852.78 1150.32 67.89 o 1 0 2 1546.71 1278.43 74.90 o 2 0 2 367.35 330.82 18.76 o 3 0 2 254.21 250.50 9.42 o 4 0 2 1026.59 925.13 34.43 o 5 0 2 319.25 252.35 9.52 o 6 0 2 236.67 191.02 7.27 o 7 0 2 1.63 1.36 0.35 o 8 0 2 14.60 15.93 1.20 o 9 0 2 261.48 255.64 12.63 o 10 0 2 152.37 143.92 7.35 o 11 0 2 2.81 3.77 0.77 o 12 0 2 0.76 -0.71 0.58 o 13 0 2 20.68 29.56 2.11 o -12 1 2 16.47 23.15 1.19 o -11 1 2 0.12 -0.30 0.47 o -10 1 2 27.64 27.98 1.27 o -9 1 2 64.89 61.26 2.04 o -8 1 2 253.93 262.92 7.03 o -7 1 2 184.45 165.27 4.48 o -6 1 2 43.56 41.86 1.25 o -5 1 2 0.03 1.22 0.19 o -4 1 2 236.34 201.36 5.36 o -3 1 2 2867.90 2707.63 71.55 o -2 1 2 316.52 339.68 16.69 o -1 1 2 2815.46 3133.00 173.87 o 0 1 2 200.57 227.27 6.11 o 1 1 2 12383.96 12413.97 435.08 o 2 1 2 6.80 5.53 0.31 o 3 1 2 404.49 341.31 9.01 o 4 1 2 632.08 582.42 15.40 o 5 1 2 725.86 687.28 20.29 o 6 1 2 28.14 26.02 1.23 o 7 1 2 333.17 289.10 13.40 o 8 1 2 488.10 443.44 16.68 o 9 1 2 53.45 53.19 2.13 o 10 1 2 31.73 33.45 1.49 o 11 1 2 7.04 6.89 0.66 o 12 1 2 18.20 22.90 1.37 o -12 2 2 12.01 16.85 2.50 o -11 2 2 46.85 55.15 2.24 o -10 2 2 28.79 33.82 1.32 o -9 2 2 0.12 -0.38 0.88 o -8 2 2 1.13 1.14 0.34 o -7 2 2 73.45 69.93 2.05 o -6 2 2 313.28 294.40 7.92 o -5 2 2 143.17 118.15 3.26 o -4 2 2 344.52 338.37 8.97 o -3 2 2 0.70 0.36 0.23 o -2 2 2 1222.72 1514.08 40.02 o -1 2 2 103.32 102.72 6.28 o 0 2 2 632.06 772.51 22.81 o 1 2 2 1221.49 1638.13 112.67 o 2 2 2 76.09 98.78 3.06 o 3 2 2 350.80 379.26 11.31 o 4 2 2 1456.41 1520.60 45.07 o 5 2 2 338.89 299.13 14.05 o 6 2 2 25.66 21.14 1.05 o 7 2 2 21.42 18.96 0.83 o 8 2 2 93.21 80.88 2.63 o 9 2 2 0.06 -0.36 0.26 o 10 2 2 35.95 38.16 1.66 o 11 2 2 41.72 43.82 2.97 o 12 2 2 4.07 4.23 0.62 o -11 3 2 0.00 0.08 0.48 o -10 3 2 11.12 14.83 0.87 o -9 3 2 7.91 7.78 0.65 o -8 3 2 416.20 422.92 12.77 o -7 3 2 183.78 176.73 4.92 o -6 3 2 293.11 293.69 8.86 o -5 3 2 7.08 8.01 0.68 o -4 3 2 375.30 405.38 10.81 o -3 3 2 244.01 261.59 7.86 o -2 3 2 138.12 205.13 7.55 o -1 3 2 146.45 186.20 6.92 o 0 3 2 3.45 4.58 0.45 o 1 3 2 292.29 359.96 16.50 o 2 3 2 130.84 182.60 6.46 o 3 3 2 112.22 120.41 3.76 o 4 3 2 5.53 5.35 0.42 o 5 3 2 7.53 10.01 0.59 o 6 3 2 32.99 28.65 1.12 o 7 3 2 87.24 75.68 2.46 o 8 3 2 41.51 36.23 1.61 o 9 3 2 18.11 15.91 0.98 o 10 3 2 2.24 2.32 0.70 o 11 3 2 1.14 0.10 0.48 o -10 4 2 3.75 5.27 0.73 o -9 4 2 7.24 9.24 0.76 o -8 4 2 4.76 4.55 0.85 o -7 4 2 6.68 6.71 0.59 o -6 4 2 71.88 74.15 2.28 o -5 4 2 3.81 2.53 0.44 o -4 4 2 6.31 6.07 0.82 o -3 4 2 1.09 1.13 0.43 o -2 4 2 140.86 164.34 6.14 o -1 4 2 0.07 -0.53 0.40 o 0 4 2 15.62 17.61 1.63 o 1 4 2 96.75 129.99 4.95 o 2 4 2 19.61 26.17 1.36 o 3 4 2 3.01 3.56 0.63 o 4 4 2 131.71 146.57 8.73 o 5 4 2 34.99 32.62 2.05 o 6 4 2 8.53 10.54 1.49 o 7 4 2 6.42 6.33 0.97 o 8 4 2 1.96 1.89 0.56 o 9 4 2 1.54 1.06 0.75 o 10 4 2 13.13 14.20 1.06 o -8 5 2 0.07 -0.57 0.65 o -7 5 2 1.17 0.83 0.53 o -6 5 2 6.22 6.56 0.73 o -5 5 2 0.19 0.09 0.65 o -4 5 2 3.55 6.20 1.16 o -3 5 2 4.06 4.55 0.72 o -2 5 2 0.04 -0.27 0.55 o -1 5 2 54.65 64.46 2.66 o 0 5 2 2.59 2.89 0.63 o 1 5 2 84.74 96.33 3.73 o 2 5 2 11.81 12.47 1.38 o 3 5 2 14.00 16.26 1.22 o 4 5 2 36.00 35.65 1.83 o 5 5 2 4.32 4.23 0.78 o 6 5 2 9.89 7.40 0.91 o 7 5 2 3.96 5.51 0.85 o 8 5 2 39.31 33.63 1.82 o -4 6 2 0.00 -0.59 0.56 o -3 6 2 6.98 7.38 0.89 o -2 6 2 0.57 0.55 0.61 o -1 6 2 16.54 16.45 1.22 o 0 6 2 0.07 -0.69 0.58 o 1 6 2 23.76 22.96 1.41 o 2 6 2 12.51 11.91 1.06 o 3 6 2 4.53 3.03 0.73 o 4 6 2 0.17 -0.98 0.73 o -12 1 3 0.19 0.35 0.39 o -11 1 3 6.99 7.27 0.65 o -10 1 3 9.04 9.83 0.63 o -9 1 3 23.68 21.31 0.82 o -8 1 3 11.80 12.52 0.59 o -7 1 3 10.19 11.47 0.53 o -6 1 3 91.71 77.43 2.18 o -5 1 3 24.36 28.86 0.91 o -4 1 3 231.06 212.19 5.70 o -3 1 3 14.12 13.90 0.49 o -2 1 3 490.53 508.13 13.50 o -1 1 3 33.29 39.84 1.41 o 0 1 3 980.00 1074.92 36.36 o 1 1 3 303.34 306.62 10.20 o 2 1 3 752.72 744.57 16.50 o 3 1 3 424.16 424.88 10.19 o 4 1 3 191.79 186.00 4.97 o 5 1 3 53.27 56.66 1.98 o 6 1 3 41.75 43.77 1.62 o 7 1 3 51.90 47.74 2.08 o 8 1 3 7.02 6.38 0.95 o 9 1 3 64.25 56.38 3.46 o 10 1 3 10.40 9.44 0.76 o 11 1 3 4.45 3.20 0.90 o 12 1 3 5.05 7.39 1.06 o -12 2 3 24.74 34.37 2.79 o -11 2 3 2.19 1.96 0.45 o -10 2 3 1.91 1.03 0.39 o -9 2 3 9.51 11.06 0.67 o -8 2 3 283.38 274.19 7.42 o -7 2 3 9.38 11.02 0.58 o -6 2 3 24.36 25.76 0.97 o -5 2 3 30.52 28.97 0.95 o -4 2 3 200.17 194.74 5.24 o -3 2 3 20.98 27.78 0.90 o -2 2 3 11.82 6.99 0.37 o -1 2 3 0.29 2.49 0.22 o 0 2 3 14.18 8.97 0.63 o 1 2 3 9.47 12.67 0.47 o 2 2 3 1150.10 1353.44 38.52 o 3 2 3 4.19 8.49 0.50 o 4 2 3 54.57 60.04 1.96 o 5 2 3 0.83 1.67 0.29 o 6 2 3 328.09 308.78 9.58 o 7 2 3 1.13 0.49 0.33 o 8 2 3 7.38 7.24 0.54 o 9 2 3 1.78 1.05 0.36 o 10 2 3 25.18 23.53 1.03 o 11 2 3 15.44 14.76 1.04 o 12 2 3 5.22 4.89 0.67 o -11 3 3 6.70 6.73 0.88 o -10 3 3 33.38 36.23 1.47 o -9 3 3 12.95 12.32 0.78 o -8 3 3 0.45 1.51 0.47 o -7 3 3 6.29 6.76 0.55 o -6 3 3 88.27 87.16 2.54 o -5 3 3 104.13 96.59 2.77 o -4 3 3 6.26 6.37 0.45 o -3 3 3 1.56 2.16 0.36 o -2 3 3 82.81 95.46 2.70 o -1 3 3 236.05 282.74 8.46 o 0 3 3 47.46 48.51 2.16 o 1 3 3 0.30 0.95 0.49 o 2 3 3 14.86 17.42 0.94 o 3 3 3 127.39 148.50 4.61 o 4 3 3 113.03 110.36 3.49 o 5 3 3 14.93 16.23 0.78 o 6 3 3 0.00 -0.35 0.29 o 7 3 3 30.23 26.40 1.08 o 8 3 3 55.52 46.66 2.50 o 9 3 3 14.23 10.63 1.36 o 10 3 3 4.10 3.75 0.62 o 11 3 3 1.60 1.17 0.55 o -9 4 3 16.57 20.54 1.09 o -8 4 3 1.02 0.78 0.46 o -7 4 3 51.19 49.88 1.68 o -6 4 3 75.48 68.46 2.14 o -5 4 3 25.29 27.21 1.11 o -4 4 3 61.05 61.32 1.92 o -3 4 3 135.52 137.42 3.91 o -2 4 3 113.58 118.93 3.81 o -1 4 3 0.75 -0.30 0.41 o 0 4 3 210.90 240.03 8.45 o 1 4 3 160.57 189.98 6.80 o 2 4 3 6.61 8.37 1.47 o 3 4 3 23.63 25.19 1.30 o 4 4 3 15.23 13.30 0.91 o 5 4 3 77.65 69.88 2.82 o 6 4 3 10.12 10.41 0.88 o 7 4 3 34.70 32.80 1.98 o 8 4 3 3.49 3.22 0.65 o 9 4 3 11.36 9.44 0.89 o -7 5 3 0.34 -0.64 0.45 o -6 5 3 3.99 3.85 0.60 o -5 5 3 84.29 71.59 3.63 o -4 5 3 0.57 0.74 0.49 o -3 5 3 1.76 2.08 0.57 o -2 5 3 4.22 3.99 0.67 o -1 5 3 178.79 189.85 6.86 o 0 5 3 1.14 1.49 0.55 o 1 5 3 8.04 6.01 0.72 o 2 5 3 7.30 8.72 1.01 o 3 5 3 28.10 32.95 2.37 o 4 5 3 11.47 12.18 1.84 o 5 5 3 24.60 23.75 1.67 o 6 5 3 9.15 8.82 1.00 o 7 5 3 9.60 8.20 1.59 o -3 6 3 7.23 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