#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181240 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/18/2231865.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_2231865_Fobs loop_ _publ_author_name 'Natarajan, Sampath' 'Mathews, Rita' _publ_section_title ; 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-propanamidobenzoate ; _journal_coeditor_code FF2025 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2567 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.071 _cell_angle_gamma 90.000 _cell_length_a 22.1439 _cell_length_b 9.4915 _cell_length_c 21.8441 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7576 _cod_data_source_file ff2025Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.61 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 9412.30 9661.16 122.72 o 4 0 0 30401.50 32874.45 259.49 o 6 0 0 1203.29 1038.33 30.70 o 8 0 0 28875.38 30110.50 209.52 o 10 0 0 35566.82 40153.50 273.22 o 12 0 0 0.50 -2.64 16.62 o 14 0 0 1255.01 1048.87 50.15 o 16 0 0 1574.81 1375.29 143.50 o 18 0 0 62.91 134.32 50.47 o 20 0 0 71.86 51.46 26.59 o 22 0 0 23.23 -0.40 27.89 o 24 0 0 1.64 29.38 30.70 o 26 0 0 177.34 177.95 42.67 o 28 0 0 0.39 112.82 53.44 o 1 1 0 212.59 231.32 7.37 o 3 1 0 21663.75 23376.29 108.53 o 7 1 0 2586.91 2216.89 24.39 o 9 1 0 5689.36 6075.32 48.05 o 11 1 0 96.36 137.14 10.80 o 13 1 0 366.19 455.38 21.17 o 15 1 0 1444.98 1398.71 52.85 o 17 1 0 186.90 205.49 24.00 o 19 1 0 121.71 113.01 20.20 o 21 1 0 224.49 235.64 26.58 o 23 1 0 4.46 20.44 20.21 o 25 1 0 0.14 23.88 22.22 o 27 1 0 17.89 56.96 27.01 o 2 2 0 22271.65 22446.82 108.82 o 4 2 0 29675.60 33294.84 155.37 o 8 2 0 749.85 856.01 17.95 o 12 2 0 1384.31 1505.04 32.05 o 14 2 0 3362.87 3423.71 62.70 o 16 2 0 122.23 118.17 18.78 o 18 2 0 102.34 100.06 20.55 o 20 2 0 1.12 39.35 19.79 o 22 2 0 242.65 216.09 27.10 o 24 2 0 11.83 59.06 25.45 o 26 2 0 2.24 57.15 27.41 o 1 3 0 38.04 29.76 5.82 o 3 3 0 32.07 28.95 6.09 o 5 3 0 9075.23 9635.62 66.79 o 7 3 0 209.02 212.46 11.12 o 9 3 0 1205.19 1121.27 23.12 o 11 3 0 112.30 98.29 10.77 o 13 3 0 246.90 257.88 17.26 o 15 3 0 1107.68 1133.11 38.82 o 17 3 0 29.21 72.77 19.35 o 19 3 0 31.43 37.65 20.51 o 21 3 0 735.85 696.56 40.83 o 23 3 0 132.05 132.95 26.38 o 25 3 0 2.41 17.22 31.66 o 27 3 0 10.68 62.62 36.88 o 0 4 0 46794.67 49946.64 328.44 o 2 4 0 3018.28 3309.00 35.92 o 4 4 0 2238.02 1752.23 33.78 o 6 4 0 727.34 544.32 16.46 o 8 4 0 177.49 230.85 13.12 o 10 4 0 1914.89 1559.59 30.37 o 12 4 0 252.34 264.28 16.00 o 14 4 0 97.95 116.16 16.20 o 16 4 0 359.74 329.14 26.46 o 18 4 0 955.81 854.47 39.92 o 20 4 0 3.80 18.18 24.63 o 22 4 0 51.34 90.93 29.19 o 24 4 0 13.19 37.30 32.01 o 26 4 0 0.05 17.14 36.42 o 1 5 0 430.07 439.16 15.05 o 5 5 0 23.03 52.89 11.36 o 7 5 0 27.56 24.48 12.84 o 11 5 0 365.79 363.20 18.63 o 13 5 0 200.16 170.99 21.29 o 17 5 0 13.17 53.51 23.89 o 19 5 0 54.34 57.17 26.50 o 21 5 0 26.90 30.59 27.30 o 23 5 0 0.46 66.49 33.88 o 25 5 0 4.46 -19.76 42.52 o 0 6 0 329.17 381.15 22.68 o 2 6 0 242.22 232.60 15.49 o 4 6 0 450.10 513.09 21.75 o 6 6 0 278.78 270.60 15.23 o 8 6 0 14.66 41.11 12.11 o 10 6 0 46.48 47.42 18.60 o 12 6 0 812.99 782.12 36.80 o 14 6 0 273.74 310.94 32.47 o 16 6 0 175.84 150.07 55.42 o 18 6 0 1.39 -30.06 36.13 o 20 6 0 155.99 152.03 43.46 o 22 6 0 14.04 37.64 39.47 o 24 6 0 0.24 30.68 49.77 o 1 7 0 2.59 17.19 15.62 o 3 7 0 0.95 11.75 19.21 o 5 7 0 494.58 482.76 32.62 o 7 7 0 240.01 273.50 23.30 o 9 7 0 69.95 76.61 20.57 o 11 7 0 24.55 51.78 24.57 o 13 7 0 565.93 537.10 41.21 o 15 7 0 18.57 66.97 28.16 o 17 7 0 1.07 30.66 48.49 o 19 7 0 2.92 -23.04 84.12 o 21 7 0 45.80 -7.89 39.70 o 23 7 0 1.11 19.79 85.11 o 0 8 0 166.30 124.70 45.52 o 2 8 0 177.13 190.59 41.57 o 4 8 0 35.40 56.57 36.19 o 6 8 0 177.68 186.39 28.08 o 8 8 0 217.58 239.99 30.23 o 10 8 0 13.29 40.32 25.83 o 12 8 0 2.21 36.95 54.43 o 14 8 0 13.55 43.93 52.45 o 16 8 0 3.64 -37.61 49.48 o 18 8 0 31.10 160.33 61.36 o 20 8 0 20.95 174.18 65.32 o 1 9 0 5.54 4.46 38.60 o 3 9 0 256.60 239.97 90.06 o 5 9 0 3.00 118.75 60.37 o 7 9 0 12.38 47.26 34.27 o 9 9 0 49.76 97.47 34.27 o 11 9 0 23.38 45.68 81.15 o 13 9 0 3.54 94.07 51.46 o 15 9 0 5.11 62.60 41.13 o 17 9 0 8.00 73.24 63.34 o 0 10 0 29.08 11.88 51.46 o 2 10 0 0.00 5.76 38.01 o 4 10 0 193.04 247.58 44.72 o 6 10 0 0.08 66.36 38.32 o 8 10 0 66.94 121.62 38.52 o 10 10 0 3.45 8.77 39.11 o 12 10 0 3.06 53.44 57.40 o 14 10 0 16.52 120.74 67.30 o 1 11 0 0.07 -23.36 42.67 o 3 11 0 53.90 71.66 48.27 o 5 11 0 61.17 24.32 43.94 o 7 11 0 13.90 19.27 42.67 o 9 11 0 32.71 -22.85 46.12 o 11 11 0 15.85 116.78 71.26 o 13 11 0 8.97 138.55 77.19 o 0 12 0 5.83 -45.52 69.28 o 2 12 0 0.00 -19.24 44.53 o 4 12 0 0.59 -67.30 67.30 o 6 12 0 2.59 -51.46 71.26 o 8 12 0 1.74 -73.24 73.24 o -27 1 1 60.05 81.12 27.65 o -25 1 1 7.08 -2.15 22.70 o -23 1 1 122.94 96.15 23.78 o -21 1 1 29.36 33.96 20.82 o -19 1 1 16.75 16.79 18.50 o -17 1 1 58.17 75.79 17.21 o -15 1 1 3297.67 3219.26 90.85 o -13 1 1 74.59 69.31 10.78 o -11 1 1 565.19 538.19 16.40 o -9 1 1 5594.37 6117.65 62.70 o -7 1 1 3506.13 3676.78 34.24 o -5 1 1 51685.38 60760.40 260.76 o -1 1 1 39612.94 51465.71 241.99 o 3 1 1 8348.61 8040.72 53.06 o 5 1 1 21869.24 22845.73 125.00 o 7 1 1 936.10 1091.64 20.03 o 9 1 1 5454.11 5994.52 56.05 o 11 1 1 3426.68 3273.59 42.74 o 13 1 1 511.40 603.24 49.71 o 15 1 1 105.43 183.44 26.00 o 17 1 1 43.24 95.55 25.30 o 19 1 1 81.08 85.82 19.76 o 21 1 1 354.25 281.68 28.85 o 23 1 1 24.25 86.50 23.45 o 25 1 1 1.76 -21.91 21.91 o -28 2 1 0.28 93.03 53.44 o -26 2 1 36.23 74.98 28.13 o -24 2 1 26.95 56.63 24.44 o -22 2 1 9.10 52.66 21.73 o -20 2 1 190.90 162.32 23.65 o -18 2 1 3.61 35.41 17.35 o -16 2 1 23.97 19.21 16.64 o -14 2 1 118.37 105.08 13.00 o -12 2 1 4054.42 3771.84 43.97 o -10 2 1 4511.60 4906.88 48.39 o -8 2 1 9770.85 9894.05 69.84 o -6 2 1 500.25 614.74 14.46 o -4 2 1 74220.08 80850.37 397.15 o -2 2 1 19572.44 22000.35 107.48 o 0 2 1 41259.38 42780.14 212.65 o 2 2 1 25201.37 25225.00 125.25 o 6 2 1 3880.29 3938.80 36.27 o 8 2 1 5973.75 5505.43 47.11 o 10 2 1 570.63 503.65 14.70 o 12 2 1 582.97 506.24 19.73 o 14 2 1 1099.59 910.14 38.75 o 16 2 1 82.23 45.16 15.76 o 18 2 1 57.18 83.43 19.59 o 20 2 1 1490.00 1300.19 59.14 o 22 2 1 13.38 38.23 22.39 o 24 2 1 229.34 292.52 31.67 o 26 2 1 0.65 4.43 38.37 o -27 3 1 1.56 36.34 44.49 o -25 3 1 0.65 29.22 30.72 o -23 3 1 60.20 62.90 24.69 o -21 3 1 187.56 162.68 33.14 o -19 3 1 168.26 145.15 23.27 o -17 3 1 2.26 9.29 20.57 o -15 3 1 114.56 133.66 30.27 o -13 3 1 15.65 26.38 10.87 o -9 3 1 330.11 342.65 14.15 o -7 3 1 3939.88 4165.34 43.01 o -3 3 1 4847.24 4838.09 41.42 o -1 3 1 164.54 104.32 7.50 o 1 3 1 3790.96 3488.26 39.83 o 3 3 1 2700.15 2258.74 25.81 o 7 3 1 1787.66 1798.26 26.91 o 9 3 1 432.60 414.31 15.05 o 11 3 1 1753.19 1727.77 35.26 o 13 3 1 546.51 586.23 23.19 o 15 3 1 158.44 179.68 20.67 o 17 3 1 462.69 383.59 27.54 o 19 3 1 1.19 20.15 19.92 o 21 3 1 193.01 313.14 31.40 o 23 3 1 0.17 12.14 29.41 o 25 3 1 18.90 60.54 41.25 o 27 3 1 0.58 41.57 63.34 o -26 4 1 1.83 28.59 36.18 o -24 4 1 3.53 20.17 32.75 o -22 4 1 0.28 0.29 25.65 o -20 4 1 142.26 101.91 28.21 o -18 4 1 896.38 953.54 41.48 o -16 4 1 86.84 139.15 24.86 o -14 4 1 95.36 80.50 18.47 o -12 4 1 1380.10 1329.18 30.03 o -10 4 1 33.84 36.43 10.50 o -8 4 1 4562.76 4070.67 47.48 o -6 4 1 11.81 17.98 8.82 o -4 4 1 4490.65 4397.39 44.44 o -2 4 1 108.80 94.55 9.03 o 0 4 1 44.00 29.79 10.75 o 2 4 1 123.19 131.87 8.91 o 4 4 1 639.31 638.07 16.07 o 6 4 1 1120.83 1105.86 22.37 o 8 4 1 198.51 240.05 13.61 o 10 4 1 467.52 444.14 17.52 o 14 4 1 382.99 319.07 20.71 o 16 4 1 112.61 118.02 20.64 o 18 4 1 8.55 28.53 23.13 o 22 4 1 5.65 11.16 26.25 o 24 4 1 27.59 2.32 30.73 o 26 4 1 1.62 -1.79 34.84 o -25 5 1 2.73 25.31 35.23 o -23 5 1 47.56 81.27 32.28 o -21 5 1 13.63 39.67 27.58 o -19 5 1 2.05 65.34 27.02 o -17 5 1 128.64 189.68 28.87 o -15 5 1 1039.97 1125.58 50.38 o -13 5 1 712.30 547.36 25.87 o -11 5 1 133.31 134.64 14.13 o -9 5 1 1991.33 1722.94 33.71 o -7 5 1 1813.00 1844.47 33.11 o -5 5 1 1668.28 1716.82 30.09 o -3 5 1 3511.02 3858.52 44.40 o -1 5 1 2616.81 2521.14 34.34 o 1 5 1 16.47 10.01 7.42 o 3 5 1 244.46 194.68 11.33 o 5 5 1 53.78 94.27 9.90 o 7 5 1 42.79 39.76 9.04 o 9 5 1 52.35 38.68 11.29 o 11 5 1 1240.30 1175.34 33.49 o 13 5 1 2205.73 2051.15 59.73 o 15 5 1 80.27 111.84 24.91 o 17 5 1 217.21 279.10 32.14 o 19 5 1 12.24 -26.32 48.19 o 21 5 1 65.30 72.54 29.82 o 23 5 1 28.62 -17.15 35.41 o 25 5 1 8.39 53.75 52.67 o -24 6 1 29.89 95.63 47.06 o -22 6 1 219.17 247.17 54.12 o -20 6 1 97.81 100.98 55.42 o -18 6 1 25.62 91.33 59.38 o -16 6 1 420.37 484.06 53.45 o -14 6 1 2.17 51.76 18.97 o -12 6 1 6249.75 5857.54 80.42 o -10 6 1 323.70 269.80 19.50 o -8 6 1 507.35 465.16 19.33 o -6 6 1 5.02 34.95 10.46 o -4 6 1 1600.15 1520.47 30.09 o -2 6 1 6.51 3.95 8.41 o 0 6 1 70.49 69.35 13.27 o 2 6 1 1337.01 1315.22 31.12 o 4 6 1 0.24 20.55 10.47 o 6 6 1 46.50 67.07 14.60 o 8 6 1 1.32 38.73 15.45 o 10 6 1 35.09 59.38 16.91 o 12 6 1 398.34 364.61 38.82 o 14 6 1 55.88 48.97 24.29 o 16 6 1 4.66 47.79 41.57 o 18 6 1 2.44 20.15 37.56 o 20 6 1 3.60 27.20 40.58 o 22 6 1 20.48 89.13 46.47 o 24 6 1 26.05 91.05 89.07 o -23 7 1 0.21 95.06 50.88 o -21 7 1 92.66 97.07 43.02 o -19 7 1 27.77 16.47 98.97 o -17 7 1 45.95 106.88 44.54 o -15 7 1 48.22 17.70 26.43 o -13 7 1 104.76 135.82 28.39 o -11 7 1 161.01 192.77 23.72 o -9 7 1 551.36 649.30 58.80 o -7 7 1 57.23 77.19 21.47 o -5 7 1 105.26 131.35 21.82 o -3 7 1 134.79 191.63 20.10 o -1 7 1 10.47 9.75 19.43 o 1 7 1 5.53 21.57 14.39 o 3 7 1 769.18 737.12 31.68 o 5 7 1 485.47 462.71 26.82 o 7 7 1 0.02 11.06 15.68 o 9 7 1 568.18 468.82 33.35 o 11 7 1 243.93 193.47 32.14 o 13 7 1 302.76 310.83 35.71 o 17 7 1 34.43 123.12 49.48 o 19 7 1 0.30 13.14 88.08 o 21 7 1 18.28 92.59 46.76 o 23 7 1 5.10 -81.15 81.15 o -18 8 1 148.82 237.52 67.30 o -16 8 1 2.44 57.40 35.51 o -14 8 1 6.21 36.82 31.47 o -10 8 1 50.94 75.78 31.86 o -8 8 1 1007.05 980.03 62.98 o -6 8 1 67.22 50.94 22.09 o -4 8 1 15.80 33.69 30.07 o -2 8 1 9.97 -12.46 25.19 o 0 8 1 34.59 80.16 32.19 o 2 8 1 39.84 73.09 22.98 o 4 8 1 51.88 28.47 20.81 o 6 8 1 2.78 32.73 23.39 o 8 8 1 61.87 75.55 25.46 o 10 8 1 200.55 216.39 29.99 o 12 8 1 437.45 347.69 70.27 o 14 8 1 15.57 77.19 34.99 o 16 8 1 23.60 45.52 53.44 o 18 8 1 0.08 -53.44 53.44 o 20 8 1 25.42 95.01 67.30 o -19 9 1 3.78 -23.75 73.24 o -17 9 1 4.69 19.79 61.36 o -15 9 1 25.92 37.18 38.47 o -13 9 1 0.88 97.55 42.56 o -11 9 1 57.22 154.39 55.42 o -9 9 1 75.08 106.92 37.07 o -7 9 1 342.74 306.47 43.94 o -5 9 1 111.07 151.17 50.47 o -3 9 1 1.16 27.37 40.58 o -1 9 1 23.03 36.59 71.26 o 1 9 1 60.19 65.61 33.50 o 3 9 1 30.19 50.41 32.87 o 5 9 1 89.74 129.07 37.61 o 7 9 1 72.37 157.78 39.87 o 9 9 1 212.69 210.73 35.24 o 11 9 1 217.35 282.09 46.19 o 13 9 1 14.59 89.66 37.71 o 15 9 1 10.41 23.50 68.29 o 17 9 1 18.61 91.05 65.32 o 19 9 1 10.16 190.02 75.21 o -16 10 1 37.44 132.62 67.30 o -14 10 1 1.13 65.32 59.38 o -12 10 1 70.90 160.33 67.30 o -10 10 1 0.65 11.88 54.43 o -8 10 1 1.99 22.76 39.19 o -6 10 1 0.12 104.59 62.35 o -4 10 1 221.24 158.16 41.13 o -2 10 1 85.18 204.26 45.52 o 0 10 1 9.18 1.83 55.42 o 2 10 1 105.92 43.99 37.09 o 4 10 1 7.17 11.06 39.11 o 6 10 1 344.98 313.23 48.99 o 8 10 1 5.30 16.91 38.32 o 10 10 1 42.08 -19.79 45.52 o 12 10 1 17.67 89.07 61.36 o 14 10 1 0.03 -21.77 59.38 o 16 10 1 12.15 -41.57 65.32 o -11 11 1 28.00 53.44 65.32 o -9 11 1 36.00 123.68 48.93 o -7 11 1 10.76 92.04 60.37 o -5 11 1 0.00 62.33 61.36 o -3 11 1 85.37 57.40 46.19 o -1 11 1 11.39 53.22 42.53 o 1 11 1 38.02 8.91 43.39 o 3 11 1 1.76 31.87 41.92 o 5 11 1 81.39 172.47 82.14 o 7 11 1 39.03 86.83 46.87 o 9 11 1 0.33 74.23 78.18 o 11 11 1 1.62 87.09 67.30 o 13 11 1 33.43 75.21 73.24 o -8 12 1 4.87 -69.28 69.28 o -6 12 1 19.84 -69.28 69.28 o -4 12 1 0.19 17.81 75.21 o 0 12 1 2.46 -5.04 46.12 o 2 12 1 8.17 -9.90 65.32 o 4 12 1 0.37 -11.88 73.24 o 6 12 1 0.38 -29.69 69.28 o -28 0 2 65.39 95.96 60.37 o -26 0 2 0.36 32.23 33.76 o -24 0 2 867.62 759.95 61.39 o -20 0 2 1450.31 1307.18 67.90 o -18 0 2 144.81 145.04 27.99 o -16 0 2 76.67 142.42 25.86 o -14 0 2 2425.67 2470.69 72.62 o -8 0 2 12975.32 11432.68 119.90 o -6 0 2 8755.03 9386.44 84.36 o -4 0 2 15212.93 18761.45 130.27 o 2 0 2 5562.14 7254.74 76.19 o 4 0 2 6221.87 7291.89 118.76 o 6 0 2 609.86 584.40 37.61 o 8 0 2 1184.05 1233.40 41.92 o 10 0 2 5681.49 6877.32 113.55 o 12 0 2 3632.68 3843.80 147.46 o 14 0 2 6.50 17.61 19.97 o 16 0 2 999.81 754.29 47.52 o 18 0 2 368.91 279.77 36.07 o 20 0 2 16.08 10.01 25.08 o 22 0 2 58.96 80.92 29.87 o 24 0 2 6.86 27.71 32.19 o 26 0 2 16.35 52.05 37.71 o 28 0 2 19.03 122.72 59.38 o -29 1 2 0.11 5.94 53.44 o -27 1 2 16.19 48.55 27.68 o -25 1 2 32.91 30.16 22.08 o -23 1 2 163.32 163.73 26.32 o -21 1 2 39.45 45.55 20.84 o -19 1 2 110.00 129.18 20.70 o -17 1 2 91.88 54.33 16.55 o -15 1 2 2.41 14.43 14.28 o -13 1 2 422.38 370.56 14.78 o -11 1 2 320.27 315.70 12.90 o -9 1 2 1377.59 1188.13 21.83 o -7 1 2 6671.80 5477.99 47.09 o -5 1 2 23489.40 27003.36 129.93 o -3 1 2 4151.50 5260.32 35.76 o -1 1 2 4393.91 4881.09 42.56 o 1 1 2 8090.23 9850.20 70.57 o 3 1 2 16289.48 17107.39 86.34 o 5 1 2 14985.27 17730.40 92.92 o 7 1 2 511.79 629.70 16.07 o 9 1 2 1113.25 1138.17 23.78 o 11 1 2 11347.00 13067.07 99.08 o 13 1 2 0.89 3.88 13.59 o 15 1 2 1377.37 1325.07 41.92 o 17 1 2 367.80 283.70 23.96 o 19 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