#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011557.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_2011557_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 2-Amino-6-chloro-4-(1-phenylethylamino)pyrimidine ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e534 _journal_volume 56 _journal_year 2000 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.4851 _cell_length_b 17.4851 _cell_length_c 16.2878 _exptl_crystal_F_000 2080.00 _reflns_d_resolution_high 0.7714 _[local]_cod_data_source_file qa0429Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-6-chloro-4-(1-phenylethylamino)pyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 475.48 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 2 0 379.59 329.18 24.45 o -2 4 0 178318.39 170764.61 7531.29 o 0 4 0 226079.05 242552.67 11766.66 o 2 4 0 47007.46 39348.23 1420.29 o 4 4 0 28805.30 23807.13 729.80 o -4 6 0 2284.94 3175.91 373.99 o -2 6 0 77176.48 70433.36 4604.22 o 0 6 0 2143.18 2316.37 118.55 o 2 6 0 62741.88 56387.25 1440.89 o 4 6 0 8986.97 6972.23 229.18 o 6 6 0 4412.61 4352.36 281.26 o -6 8 0 9905.10 10172.92 1163.54 o -4 8 0 69383.96 73459.28 7607.22 o -2 8 0 891.95 1205.37 87.24 o 0 8 0 3950.72 5258.65 596.51 o 2 8 0 5389.57 5283.35 151.73 o 4 8 0 162.12 165.18 31.54 o 6 8 0 480.74 373.30 29.90 o 8 8 0 1.18 7.43 22.56 o -8 10 0 3074.83 3049.96 173.21 o -6 10 0 6839.52 7534.95 584.98 o -4 10 0 8412.44 8827.50 693.11 o -2 10 0 49.50 190.71 29.38 o 0 10 0 247.05 511.41 66.25 o 2 10 0 212.15 171.60 26.59 o 4 10 0 12.08 16.48 18.30 o 6 10 0 8708.72 8181.02 264.84 o 8 10 0 10755.42 11610.48 815.65 o 10 10 0 8025.42 8894.09 842.83 o -10 12 0 1491.71 1560.17 170.81 o -8 12 0 14401.99 16151.62 1601.02 o -6 12 0 2795.37 2610.71 199.37 o -4 12 0 328.59 376.44 51.46 o -2 12 0 1829.32 1912.30 87.69 o 0 12 0 743.39 650.16 31.97 o 2 12 0 1963.52 1774.13 77.48 o 4 12 0 3177.32 3284.98 171.90 o 6 12 0 1344.17 1275.05 72.95 o 8 12 0 473.15 430.88 53.18 o 10 12 0 2129.81 2243.09 192.28 o 12 12 0 2930.44 3132.96 312.48 o -12 14 0 446.66 522.87 80.06 o -10 14 0 3274.76 3050.18 280.27 o -8 14 0 214.07 164.19 65.23 o -6 14 0 2253.36 2017.17 131.97 o -4 14 0 282.37 224.90 33.97 o -2 14 0 1140.03 1062.69 55.11 o 0 14 0 5454.15 4683.07 254.10 o 2 14 0 940.23 872.03 55.29 o 4 14 0 265.78 253.57 26.25 o 6 14 0 2522.62 2630.24 136.10 o 8 14 0 149.43 59.99 52.10 o 10 14 0 3679.52 4520.25 660.09 o 12 14 0 573.61 496.81 61.97 o 14 14 0 780.47 855.36 86.75 o -14 16 0 47.84 145.04 115.84 o -12 16 0 660.72 738.61 84.09 o -10 16 0 59.34 72.54 49.89 o -8 16 0 107.01 82.84 127.77 o -6 16 0 7578.56 8037.77 588.15 o -4 16 0 3280.30 2841.24 187.11 o -2 16 0 3475.15 2873.12 138.52 o 0 16 0 583.92 778.50 230.47 o 2 16 0 462.44 315.22 114.56 o 4 16 0 910.02 748.12 110.21 o 6 16 0 179.88 238.86 85.10 o 8 16 0 14342.25 20008.74 1866.83 o 10 16 0 708.45 714.13 173.00 o 12 16 0 555.01 737.68 132.39 o 14 16 0 37.13 131.87 80.07 o 16 16 0 242.64 300.53 150.64 o -12 18 0 23.34 -61.94 94.26 o -10 18 0 1487.62 1432.00 267.46 o -8 18 0 275.00 472.10 82.56 o -6 18 0 2687.48 2984.26 272.06 o -4 18 0 3.22 28.33 28.23 o -2 18 0 324.78 336.34 145.42 o 0 18 0 413.92 439.27 178.99 o 2 18 0 5.51 8.95 114.83 o 4 18 0 787.41 952.50 234.21 o 6 18 0 447.61 544.43 196.14 o 8 18 0 350.73 492.28 89.87 o 10 18 0 26.17 146.90 155.10 o 12 18 0 512.97 809.94 200.62 o -10 20 0 615.85 818.17 281.92 o -8 20 0 0.43 -146.15 246.82 o -6 20 0 78.79 109.62 182.70 o -4 20 0 1082.42 1100.27 264.07 o -2 20 0 1.39 -189.40 189.40 o 0 20 0 1.28 79.79 142.42 o 2 20 0 194.02 367.64 157.35 o 4 20 0 726.65 809.58 152.09 o 6 20 0 426.47 228.21 177.50 o 8 20 0 304.67 472.06 207.32 o 10 20 0 83.16 429.52 340.04 o -4 22 0 18.30 313.93 287.09 o -2 22 0 709.15 391.57 249.11 o 0 22 0 331.12 132.00 176.00 o 2 22 0 34.98 -45.01 152.01 o 4 22 0 164.56 93.96 213.27 o -2 3 1 59.09 45.91 13.95 o 0 3 1 135.74 174.67 16.07 o 2 3 1 18967.45 16342.66 692.86 o -3 4 1 27020.30 23699.60 845.22 o -1 4 1 713.02 797.39 39.06 o 1 4 1 8306.13 7304.12 220.29 o 3 4 1 14952.83 12804.50 514.92 o -4 5 1 647.26 629.76 30.56 o -2 5 1 10823.22 9847.76 499.17 o 0 5 1 7924.78 6554.12 254.86 o 2 5 1 1875.33 1590.57 37.60 o 4 5 1 164.85 186.93 16.99 o -5 6 1 56.95 130.68 17.44 o -3 6 1 2921.91 2878.69 80.34 o -1 6 1 12664.45 11747.41 568.71 o 1 6 1 13031.89 11447.49 312.03 o 3 6 1 1240.32 1172.71 34.11 o 5 6 1 4373.65 3847.62 224.18 o -6 7 1 1112.74 1115.42 47.79 o -4 7 1 2503.15 2358.30 141.77 o -2 7 1 5185.52 4944.39 316.32 o 0 7 1 38998.21 35685.79 1252.99 o 2 7 1 2460.87 2443.58 48.36 o 4 7 1 176.05 228.11 27.57 o 6 7 1 4050.29 3674.51 141.76 o -7 8 1 2764.12 2741.75 112.54 o -5 8 1 313.56 338.50 22.33 o -3 8 1 11.13 12.46 12.88 o -1 8 1 3058.69 3028.86 182.05 o 1 8 1 2058.42 1835.94 86.34 o 3 8 1 5389.10 4610.85 96.17 o 5 8 1 12996.78 12040.42 444.42 o 7 8 1 1852.05 1491.72 80.47 o -8 9 1 1112.18 1201.63 79.17 o -6 9 1 212.15 199.15 21.20 o -4 9 1 7655.59 7586.06 438.01 o -2 9 1 2303.20 2328.45 142.55 o 0 9 1 12890.53 12553.13 635.18 o 2 9 1 497.63 474.39 37.32 o 4 9 1 98.81 65.00 12.85 o 6 9 1 216.77 196.15 28.79 o 8 9 1 1034.43 912.69 37.90 o -9 10 1 6.26 0.90 26.07 o -7 10 1 3338.14 3579.56 220.23 o -5 10 1 49.92 23.79 17.24 o -3 10 1 918.48 863.09 54.67 o -1 10 1 6336.29 5651.67 319.77 o 1 10 1 10812.65 10190.22 255.18 o 3 10 1 1215.44 1236.91 36.88 o 5 10 1 531.40 419.54 23.90 o 7 10 1 1004.54 857.57 57.97 o 9 10 1 287.04 265.59 29.67 o -10 11 1 2004.71 2078.33 138.77 o -8 11 1 419.46 337.87 31.54 o -6 11 1 2197.24 2092.67 89.85 o -4 11 1 923.61 921.06 49.57 o -2 11 1 198.82 204.32 15.50 o 0 11 1 7289.37 6478.82 170.36 o 2 11 1 1334.36 1338.46 63.52 o 4 11 1 2467.20 2208.16 55.01 o 6 11 1 154.42 94.62 19.31 o 8 11 1 3753.88 3632.78 196.79 o 10 11 1 646.98 627.28 57.72 o -11 12 1 115.03 81.90 36.86 o -9 12 1 21.00 11.83 28.52 o -7 12 1 807.17 813.74 44.19 o -5 12 1 3068.74 3066.73 191.31 o -3 12 1 46.73 21.22 17.03 o -1 12 1 816.43 935.30 59.58 o 1 12 1 2715.69 2419.88 147.62 o 3 12 1 1073.02 937.88 80.68 o 5 12 1 4224.84 4257.93 132.66 o 7 12 1 976.47 961.49 77.69 o 9 12 1 66.80 37.50 25.09 o 11 12 1 621.64 604.05 40.20 o -12 13 1 17.60 5.38 39.88 o -10 13 1 409.11 455.97 41.00 o -8 13 1 881.35 753.11 43.43 o -6 13 1 957.34 1063.92 67.53 o -4 13 1 31.57 36.01 20.79 o -2 13 1 10898.90 10677.01 286.12 o 0 13 1 100.42 65.04 18.81 o 2 13 1 6672.16 6351.87 275.32 o 4 13 1 5942.39 6018.38 227.23 o 6 13 1 264.51 289.67 24.86 o 8 13 1 2051.85 2125.35 138.27 o 10 13 1 84.52 49.69 37.62 o 12 13 1 1866.95 1985.52 121.08 o -13 14 1 103.24 109.25 42.95 o -11 14 1 6.81 -8.89 30.10 o -9 14 1 48.20 28.99 39.42 o -7 14 1 421.32 439.89 37.46 o -5 14 1 1827.64 1845.89 82.33 o -3 14 1 127.55 134.58 28.96 o -1 14 1 345.04 259.89 32.02 o 1 14 1 1174.30 995.80 54.08 o 3 14 1 3.65 18.13 19.05 o 5 14 1 201.71 176.34 20.79 o 7 14 1 5190.08 5575.97 200.80 o 9 14 1 3549.73 3939.45 210.25 o 11 14 1 15.30 -35.96 35.96 o 13 14 1 21.37 69.54 45.67 o -14 15 1 1.23 -34.76 50.81 o -12 15 1 226.20 187.03 49.29 o -10 15 1 129.67 224.34 38.75 o -8 15 1 444.04 405.97 40.83 o -6 15 1 600.13 594.21 50.75 o -4 15 1 271.44 219.07 23.25 o -2 15 1 950.43 982.24 54.27 o 0 15 1 10221.10 9007.28 309.62 o 2 15 1 884.58 843.37 87.42 o 4 15 1 9.37 -2.59 24.73 o 6 15 1 760.92 842.61 56.59 o 8 15 1 3685.14 3678.90 154.99 o 10 15 1 8.42 30.63 34.63 o 12 15 1 135.68 146.59 37.64 o 14 15 1 5.12 -59.65 59.65 o -15 16 1 0.09 -19.05 67.57 o -13 16 1 764.29 708.43 72.90 o -11 16 1 477.49 557.77 55.24 o -9 16 1 281.21 285.87 47.88 o -7 16 1 1062.24 852.34 76.15 o -5 16 1 131.38 84.19 24.07 o -3 16 1 68.15 25.08 32.92 o -1 16 1 3.50 27.09 49.39 o 1 16 1 1898.34 1686.15 111.91 o 3 16 1 3677.68 3459.51 168.10 o 5 16 1 135.84 124.97 32.80 o 7 16 1 600.58 666.50 70.16 o 9 16 1 1172.49 1227.28 64.84 o 11 16 1 180.82 152.46 39.59 o 13 16 1 1323.56 1722.27 126.54 o 15 16 1 151.28 330.55 81.36 o -14 17 1 4.09 3.84 54.36 o -12 17 1 99.71 83.30 68.56 o -10 17 1 26.48 -12.97 46.05 o -8 17 1 889.97 848.36 96.00 o -6 17 1 204.74 174.53 31.21 o -4 17 1 1446.96 1232.20 65.03 o -2 17 1 52.49 53.56 34.77 o 0 17 1 2936.84 2209.02 186.35 o 2 17 1 232.43 58.45 179.22 o 4 17 1 1218.31 1127.91 109.83 o 6 17 1 4790.80 5731.81 516.34 o 8 17 1 115.56 156.17 28.27 o 10 17 1 1719.90 2021.86 142.52 o 12 17 1 5.83 -38.73 52.86 o 14 17 1 0.07 -63.38 142.42 o -13 18 1 2.75 -32.17 103.88 o -11 18 1 0.71 21.71 90.34 o -9 18 1 767.34 1025.16 115.27 o -7 18 1 222.77 144.48 46.33 o -5 18 1 133.80 129.64 38.46 o -3 18 1 36.73 75.96 34.31 o -1 18 1 589.81 623.43 220.77 o 1 18 1 30.24 12.30 87.63 o 3 18 1 160.82 109.95 71.22 o 5 18 1 27.82 -7.91 46.47 o 7 18 1 1595.10 1738.10 129.27 o 9 18 1 699.13 1030.82 155.57 o 11 18 1 245.33 266.12 134.32 o 13 18 1 548.72 694.83 165.94 o -12 19 1 120.23 242.83 143.73 o -10 19 1 16.29 40.01 118.45 o -8 19 1 600.88 759.30 165.52 o -6 19 1 159.48 367.85 118.36 o -4 19 1 207.61 225.68 117.68 o -2 19 1 1264.57 1272.66 342.79 o 0 19 1 1085.52 930.03 142.15 o 2 19 1 491.32 510.72 90.33 o 4 19 1 29.57 -76.21 88.33 o 6 19 1 426.28 679.62 263.26 o 8 19 1 2304.31 3317.37 339.46 o 10 19 1 9.15 13.70 115.21 o 12 19 1 0.05 -46.24 99.60 o -9 20 1 318.40 428.64 162.37 o -7 20 1 4.77 50.27 144.02 o -5 20 1 475.90 685.07 195.87 o -3 20 1 851.17 659.73 170.44 o -1 20 1 0.80 72.68 104.40 o 1 20 1 88.57 130.58 84.24 o 3 20 1 422.07 291.40 260.28 o 5 20 1 703.89 643.22 144.74 o 7 20 1 49.09 137.16 288.96 o 9 20 1 2.01 -7.75 181.57 o -8 21 1 110.48 -97.59 131.87 o -6 21 1 48.69 -83.63 126.30 o -4 21 1 280.31 420.76 156.61 o -2 21 1 71.99 123.23 192.48 o 0 21 1 94.75 178.53 103.79 o 2 21 1 103.57 240.55 129.35 o 4 21 1 439.96 680.46 163.78 o 6 21 1 0.10 227.25 134.21 o 8 21 1 628.82 921.54 193.34 o -5 22 1 34.29 62.97 133.82 o -3 22 1 115.39 345.29 131.30 o -1 22 1 35.49 134.46 184.28 o 1 22 1 9.24 -141.28 149.95 o 3 22 1 1.37 47.00 127.48 o 5 22 1 219.52 114.84 181.21 o 1 1 2 17558.84 17039.10 648.09 o 0 2 2 81.33 125.14 10.52 o 2 2 2 63553.22 65288.79 5537.26 o -1 3 2 115026.62 121822.33 4720.10 o 1 3 2 208.02 200.29 19.35 o 3 3 2 32464.28 30863.80 2007.77 o -2 4 2 152001.97 157396.42 8296.97 o 0 4 2 373.89 425.28 27.53 o 2 4 2 14345.42 13550.48 700.83 o 4 4 2 1834.67 1733.55 96.39 o -3 5 2 945.31 881.32 34.05 o -1 5 2 8762.68 7572.94 286.27 o 1 5 2 3253.82 2827.07 131.53 o 3 5 2 4221.96 4142.85 274.02 o 5 5 2 8537.02 7831.53 333.82 o -4 6 2 2651.87 2613.57 171.28 o -2 6 2 3.86 2.13 12.05 o 0 6 2 56984.28 55394.04 2051.53 o 2 6 2 1280.31 1367.41 66.39 o 4 6 2 345.80 364.18 22.18 o 6 6 2 3726.95 3197.75 123.05 o -5 7 2 1.10 63.28 19.08 o -3 7 2 13454.01 13566.01 482.95 o -1 7 2 231.13 194.48 20.35 o 1 7 2 5854.01 5132.10 139.75 o 3 7 2 1819.49 1986.03 114.17 o 5 7 2 243.75 227.04 16.81 o 7 7 2 21671.90 20768.81 727.62 o -6 8 2 8317.72 7448.53 371.57 o -4 8 2 4700.25 5020.78 239.65 o -2 8 2 8402.93 8471.14 499.56 o 0 8 2 4116.03 4243.56 161.96 o 2 8 2 8161.42 8330.21 335.68 o 4 8 2 21.89 5.37 14.84 o 6 8 2 22676.27 22580.07 903.92 o 8 8 2 110.72 134.60 22.31 o -7 9 2 5309.24 5021.19 195.42 o -5 9 2 158.28 189.57 21.53 o -3 9 2 800.08 869.90 51.71 o -1 9 2 2068.49 1887.28 97.00 o 1 9 2 3644.00 3002.58 79.99 o 3 9 2 3.39 12.25 10.86 o 5 9 2 616.30 706.88 65.62 o 7 9 2 3332.33 3202.72 164.89 o 9 9 2 85.26 53.33 23.04 o -8 10 2 25.18 22.17 23.81 o -6 10 2 440.44 295.77 37.39 o -4 10 2 842.32 957.58 55.76 o -2 10 2 5260.81 5452.30 264.06 o 0 10 2 31081.78 32089.01 1306.16 o 2 10 2 8698.35 7709.75 301.59 o 4 10 2 947.59 1122.38 82.92 o 6 10 2 46.32 27.35 20.08 o 8 10 2 262.01 189.02 23.40 o 10 10 2 21.10 -6.03 28.29 o -9 11 2 3741.50 3838.44 282.37 o -7 11 2 214.56 225.16 28.83 o -5 11 2 350.86 280.47 22.88 o -3 11 2 1639.29 1611.40 106.85 o -1 11 2 46.43 27.01 23.02 o 1 11 2 5080.04 4813.68 129.34 o 3 11 2 2405.56 2200.04 134.01 o 5 11 2 196.04 171.04 19.41 o 7 11 2 10.50 -22.27 22.56 o 9 11 2 1050.48 952.55 47.98 o 11 11 2 926.56 937.70 67.49 o -10 12 2 1571.83 1466.84 76.53 o -8 12 2 989.90 1013.04 76.09 o -6 12 2 2317.14 2516.61 157.72 o -4 12 2 993.21 957.42 54.51 o -2 12 2 1691.83 1401.84 112.46 o 0 12 2 3.24 -19.29 19.29 o 2 12 2 21.20 -44.10 44.10 o 4 12 2 42.45 39.96 15.25 o 6 12 2 26.75 24.79 17.49 o 8 12 2 405.28 331.68 34.21 o 10 12 2 2725.70 2629.61 123.90 o 12 12 2 15.25 83.78 38.79 o -11 13 2 2.57 -0.32 30.74 o -9 13 2 1092.58 1127.75 62.86 o -7 13 2 424.80 423.61 46.83 o -5 13 2 2775.43 2712.85 116.46 o 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