#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237041.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_2237041_Fobs loop_ _publ_author_name 'Dong, Su-Lan' 'Cheng, Xiaochun' _publ_section_title ; 2-Chloro-6-methylpyrimidin-4-amine ; _journal_coeditor_code SU2530 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3455 _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 115.678 _cell_angle_gamma 90.000 _cell_length_a 7.1256 _cell_length_b 7.8537 _cell_length_c 13.0769 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file su2530Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 55.22 _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 0 211.35 198.17 7.08 o 2 0 0 58.21 66.46 1.58 o 3 0 0 261.20 264.23 4.90 o 4 0 0 697.62 648.89 15.46 o 5 0 0 136.00 145.84 4.45 o 6 0 0 337.46 347.17 12.74 o 7 0 0 5.31 5.40 0.25 o 2 1 0 2.98 4.81 2.60 o 3 1 0 22.76 28.54 0.56 o 4 1 0 362.55 388.10 5.59 o 5 1 0 29.72 38.94 0.70 o 6 1 0 31.63 34.71 0.78 o 7 1 0 0.41 0.14 0.07 o 0 2 0 12.88 14.19 0.56 o 2 2 0 661.45 586.95 15.97 o 3 2 0 452.54 445.26 20.25 o 4 2 0 26.26 18.67 3.64 o 5 2 0 435.20 424.24 7.85 o 6 2 0 59.41 63.82 1.32 o 7 2 0 63.42 69.72 1.17 o 1 3 0 627.19 634.74 9.39 o 2 3 0 313.67 331.12 2.56 o 3 3 0 301.61 321.54 2.92 o 4 3 0 38.71 21.91 12.04 o 5 3 0 385.09 388.64 7.62 o 6 3 0 0.02 0.00 0.07 o 7 3 0 24.64 23.67 0.27 o 0 4 0 94.09 121.08 3.41 o 1 4 0 53.92 57.62 1.21 o 2 4 0 2444.47 1904.36 45.89 o 3 4 0 19.87 18.37 0.28 o 4 4 0 359.03 367.96 5.09 o 5 4 0 18.18 21.90 0.45 o 6 4 0 49.94 54.99 0.88 o 1 5 0 79.15 94.55 1.70 o 2 5 0 8.35 12.07 0.40 o 3 5 0 42.89 52.81 0.85 o 4 5 0 340.01 342.60 3.28 o 5 5 0 49.69 49.85 0.85 o 6 5 0 110.60 101.97 1.62 o 0 6 0 30.11 26.68 0.91 o 1 6 0 46.38 52.16 1.02 o 2 6 0 40.55 42.01 1.17 o 3 6 0 789.48 771.24 15.76 o 4 6 0 35.85 40.39 0.89 o 5 6 0 18.14 21.07 0.43 o 1 7 0 0.51 0.21 0.11 o 2 7 0 0.76 0.10 0.11 o 3 7 0 99.41 97.00 2.73 o 4 7 0 0.21 0.00 0.09 o 5 7 0 24.69 19.78 0.56 o 0 8 0 0.66 0.48 0.23 o 1 8 0 36.56 36.84 1.31 o 2 8 0 107.99 109.42 5.00 o 3 8 0 2.59 3.83 0.19 o 1 9 0 0.09 0.32 0.18 o 2 9 0 95.17 89.26 6.14 o -7 1 1 72.66 77.16 1.33 o -6 1 1 113.40 123.28 2.37 o -5 1 1 2.10 1.70 0.14 o -4 1 1 200.14 212.71 2.98 o -3 1 1 1731.15 1367.22 27.90 o -2 1 1 1762.04 1121.76 44.27 o -1 1 1 913.59 553.12 84.35 o 1 1 1 1118.41 838.20 43.75 o 2 1 1 365.13 342.81 13.39 o 3 1 1 34.61 31.49 0.84 o 4 1 1 4.80 2.74 2.03 o 5 1 1 4.53 4.36 0.19 o 6 1 1 50.66 51.40 1.22 o 7 1 1 65.45 63.60 1.27 o -7 2 1 0.05 0.00 0.07 o -6 2 1 18.50 21.18 0.51 o -5 2 1 8.52 6.90 0.20 o -4 2 1 244.51 242.73 9.55 o -3 2 1 435.51 402.09 22.42 o -2 2 1 119.36 133.19 2.42 o -1 2 1 2836.27 1567.06 76.14 o 0 2 1 0.24 2.42 0.61 o 2 2 1 144.18 147.18 2.92 o 3 2 1 7.76 5.54 0.66 o 4 2 1 164.71 114.49 25.57 o 5 2 1 0.44 0.31 0.08 o 6 2 1 17.02 17.88 0.35 o 7 2 1 9.95 8.77 0.26 o -7 3 1 4.78 4.24 0.16 o -6 3 1 0.54 0.33 0.07 o -5 3 1 276.82 283.68 3.84 o -4 3 1 151.07 107.24 48.12 o -3 3 1 0.23 0.23 0.15 o -2 3 1 313.05 348.27 4.24 o -1 3 1 18.38 10.18 0.44 o 0 3 1 942.61 851.96 8.62 o 1 3 1 13.24 18.66 0.54 o 2 3 1 759.08 772.50 13.61 o 3 3 1 33.15 38.18 0.42 o 4 3 1 231.91 247.04 3.10 o 5 3 1 80.33 84.85 1.51 o 6 3 1 29.28 29.91 0.51 o -7 4 1 0.00 0.00 0.08 o -6 4 1 0.00 0.00 0.07 o -5 4 1 36.69 34.90 0.43 o -4 4 1 166.71 155.57 7.62 o -3 4 1 146.87 163.65 1.97 o -2 4 1 24.03 20.94 0.60 o -1 4 1 305.43 317.98 5.33 o 0 4 1 19.82 19.51 0.52 o 1 4 1 7.67 10.99 0.30 o 2 4 1 2172.48 1742.20 32.64 o 3 4 1 727.48 690.53 4.43 o 4 4 1 0.09 0.07 0.11 o 5 4 1 8.19 9.51 0.30 o 6 4 1 5.82 4.28 0.16 o -6 5 1 15.64 14.09 0.24 o -5 5 1 18.29 19.85 0.25 o -4 5 1 3.84 2.53 0.18 o -3 5 1 29.59 31.49 0.59 o -2 5 1 61.84 82.05 1.95 o -1 5 1 18.04 20.85 0.36 o 0 5 1 65.29 75.11 2.03 o 1 5 1 247.01 283.86 6.36 o 2 5 1 29.59 34.28 0.78 o 3 5 1 0.19 0.85 0.49 o 4 5 1 93.34 92.89 1.69 o 5 5 1 1.28 2.02 0.52 o 6 5 1 19.00 17.34 0.27 o -6 6 1 28.89 27.99 0.48 o -5 6 1 18.23 19.74 0.62 o -4 6 1 28.81 30.27 0.99 o -3 6 1 110.62 120.38 3.65 o -2 6 1 72.51 78.04 1.70 o -1 6 1 93.26 94.44 2.20 o 0 6 1 168.45 170.44 6.15 o 1 6 1 133.49 143.27 2.28 o 2 6 1 126.34 135.18 3.22 o 3 6 1 357.94 349.28 6.33 o 4 6 1 9.19 8.28 0.20 o 5 6 1 15.88 14.43 0.25 o -5 7 1 1.91 1.96 0.17 o -4 7 1 4.40 3.67 0.24 o -3 7 1 51.65 54.22 1.18 o -2 7 1 4.63 3.32 0.27 o -1 7 1 2.27 2.32 0.25 o 0 7 1 15.77 14.96 0.37 o 1 7 1 61.76 68.23 1.43 o 2 7 1 253.68 268.22 6.85 o 3 7 1 81.85 82.32 2.39 o 4 7 1 26.91 22.92 0.54 o -4 8 1 6.19 7.77 0.25 o -3 8 1 13.98 15.15 0.34 o -2 8 1 70.80 75.03 2.41 o -1 8 1 29.59 29.61 1.08 o 0 8 1 103.45 106.98 0.85 o 1 8 1 173.77 178.80 3.62 o 2 8 1 3.21 2.48 0.28 o 3 8 1 17.93 14.69 0.45 o -2 9 1 39.26 38.14 1.11 o -1 9 1 1.37 1.54 0.34 o 0 9 1 10.77 11.60 0.40 o 1 9 1 41.93 41.53 1.77 o -8 0 2 0.41 0.40 0.11 o -7 0 2 0.08 0.00 0.09 o -6 0 2 49.95 51.76 2.01 o -5 0 2 68.76 61.20 1.56 o -4 0 2 58.35 88.84 3.16 o -2 0 2 3015.21 1497.86 103.68 o 0 0 2 66.13 61.34 4.54 o 2 0 2 589.36 478.08 21.46 o 3 0 2 717.53 692.64 14.21 o 4 0 2 316.30 167.34 165.18 o 5 0 2 953.63 876.35 24.52 o 6 0 2 143.79 146.84 1.73 o 7 0 2 7.35 4.88 0.24 o -8 1 2 13.37 12.14 0.20 o -7 1 2 5.14 5.62 0.26 o -6 1 2 33.97 35.82 0.77 o -5 1 2 139.10 158.03 3.07 o -4 1 2 430.94 440.07 16.86 o -3 1 2 221.13 263.33 3.64 o -2 1 2 365.75 351.95 15.03 o -1 1 2 82.79 96.72 3.91 o 0 1 2 1539.88 877.53 34.41 o 1 1 2 633.53 569.20 35.30 o 2 1 2 2.21 3.92 0.30 o 3 1 2 3.74 3.04 0.08 o 4 1 2 3.57 3.56 0.86 o 5 1 2 310.13 319.24 5.72 o 6 1 2 254.19 262.92 4.69 o 7 1 2 17.58 16.73 0.27 o -7 2 2 14.76 14.56 0.33 o -6 2 2 37.94 39.79 0.65 o -5 2 2 10.03 10.65 0.37 o -4 2 2 632.39 589.43 8.82 o -3 2 2 19.74 10.21 0.71 o -2 2 2 2932.61 1673.71 91.39 o -1 2 2 1727.07 1239.78 35.30 o 1 2 2 132.61 165.08 4.79 o 2 2 2 740.70 677.18 21.72 o 3 2 2 588.51 540.20 12.27 o 4 2 2 901.69 811.45 17.57 o 5 2 2 172.99 185.34 2.25 o 6 2 2 48.60 51.86 0.96 o -7 3 2 6.64 5.79 0.20 o -6 3 2 73.13 76.91 1.12 o -5 3 2 75.62 82.56 0.82 o -4 3 2 46.30 35.01 8.38 o -3 3 2 1.59 4.35 0.30 o -2 3 2 109.59 129.91 7.33 o -1 3 2 584.57 597.53 14.11 o 0 3 2 496.79 521.08 6.87 o 1 3 2 283.51 335.75 6.87 o 2 3 2 425.23 496.63 8.28 o 3 3 2 23.27 21.68 0.84 o 4 3 2 379.21 369.51 4.30 o 5 3 2 65.42 65.69 0.92 o 6 3 2 4.34 3.74 0.19 o -7 4 2 20.49 22.73 0.34 o -6 4 2 0.02 0.01 0.07 o -5 4 2 208.78 213.79 1.58 o -4 4 2 84.39 92.86 1.45 o -3 4 2 222.70 223.66 13.28 o -2 4 2 13.95 9.95 0.38 o -1 4 2 1089.54 984.84 20.30 o 0 4 2 102.22 90.24 1.66 o 1 4 2 1312.55 1234.08 20.01 o 2 4 2 0.94 1.18 0.12 o 3 4 2 452.89 459.45 3.82 o 4 4 2 163.08 177.84 1.94 o 5 4 2 7.37 8.51 0.25 o 6 4 2 18.34 19.07 0.26 o -6 5 2 13.75 13.16 0.23 o -5 5 2 29.38 29.47 0.60 o -4 5 2 228.73 242.52 5.19 o -3 5 2 29.16 33.15 0.86 o -2 5 2 0.38 2.01 0.86 o -1 5 2 287.81 284.22 5.09 o 0 5 2 323.26 362.25 7.78 o 1 5 2 89.34 107.46 2.69 o 2 5 2 4.56 5.91 0.16 o 3 5 2 908.84 873.70 7.10 o 4 5 2 56.25 61.58 0.98 o 5 5 2 0.09 0.00 0.08 o -6 6 2 48.00 47.26 0.78 o -5 6 2 14.61 15.35 0.24 o -4 6 2 68.56 74.07 2.09 o -3 6 2 36.92 40.42 0.85 o -2 6 2 91.44 101.50 2.71 o -1 6 2 141.08 163.98 3.47 o 0 6 2 104.12 113.16 1.83 o 1 6 2 145.34 151.99 2.90 o 2 6 2 723.26 721.17 14.02 o 3 6 2 14.09 10.52 0.39 o 4 6 2 19.33 16.19 0.40 o 5 6 2 8.34 8.63 0.22 o -5 7 2 25.13 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