#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016480.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_2016480_Fobs loop_ _publ_author_name 'Trilleras, Jorge' 'Low, John N.' 'Cobo, Justo' 'Marchal, Antonio' 'Glidewell, Christopher' _publ_section_title ; Four products from the cyanoacetylation of pyrimidines: hydrogen-bonded dimers, \p-stacked hydrogen-bonded chains and hydrogen-bonded chains of edge-fused rings ; _journal_coeditor_code GA3078 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o149 _journal_page_last o154 _journal_volume 64 _journal_year 2008 _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 127.836 _cell_angle_gamma 90.000 _cell_length_a 17.1060 _cell_length_b 11.8218 _cell_length_c 13.7187 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ga3078IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' jte71 R = 0.04' _shelx_refln_list_code 4 _shelx_F_calc_maximum 267.55 _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, -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 4 0 0 1673.24 1936.93 48.37 o 6 0 0 21179.04 22511.26 784.92 o 8 0 0 623.75 728.45 23.30 o 10 0 0 1508.72 1494.84 49.94 o 12 0 0 9389.83 11083.03 477.51 o 14 0 0 407.97 460.09 42.58 o 16 0 0 1038.26 1287.69 69.48 o 3 1 0 1200.02 1184.13 19.76 o 5 1 0 5.06 5.26 1.21 o 7 1 0 517.12 481.18 9.65 o 9 1 0 65.22 40.44 3.46 o 11 1 0 10980.17 11296.59 435.31 o 13 1 0 0.57 -9.11 9.11 o 15 1 0 203.78 158.38 13.46 o 17 1 0 6.04 -19.78 19.78 o 2 2 0 13474.20 13877.17 218.89 o 4 2 0 4108.52 4174.13 64.39 o 6 2 0 25170.65 27923.10 529.22 o 8 2 0 2285.16 2443.21 42.28 o 10 2 0 1298.67 1342.09 29.94 o 12 2 0 1580.47 1594.04 43.91 o 14 2 0 127.92 155.56 11.50 o 16 2 0 1874.10 2378.72 85.71 o 1 3 0 1977.78 2360.05 35.71 o 3 3 0 5718.08 6185.12 91.77 o 5 3 0 12397.33 14044.68 238.44 o 7 3 0 9.90 22.59 2.12 o 9 3 0 117.56 96.80 4.76 o 11 3 0 340.63 399.10 12.84 o 13 3 0 77.73 60.06 13.21 o 15 3 0 6.97 -9.85 9.85 o 17 3 0 754.05 852.23 61.48 o 0 4 0 8568.28 8975.81 226.43 o 2 4 0 1724.04 1709.11 26.31 o 4 4 0 1710.66 1669.55 24.31 o 6 4 0 721.86 1046.85 16.83 o 8 4 0 131.88 131.22 4.34 o 10 4 0 563.17 548.51 15.67 o 12 4 0 69.12 49.29 7.10 o 14 4 0 21.18 16.79 8.99 o 16 4 0 234.18 224.56 18.31 o 1 5 0 18641.20 22475.19 453.09 o 3 5 0 1307.65 1357.07 20.13 o 5 5 0 1123.70 1143.52 16.92 o 7 5 0 229.60 242.74 5.89 o 9 5 0 1652.45 1878.17 38.41 o 11 5 0 734.32 524.34 15.82 o 13 5 0 3.09 -7.95 7.95 o 15 5 0 0.02 -1.07 10.17 o 0 6 0 39092.39 47352.21 1860.51 o 2 6 0 489.33 504.65 9.09 o 4 6 0 677.99 593.72 10.08 o 6 6 0 4797.41 4939.59 82.71 o 8 6 0 1.26 2.69 3.38 o 10 6 0 4400.27 4571.05 107.79 o 12 6 0 2864.18 2752.73 70.45 o 14 6 0 6.10 17.10 11.70 o 16 6 0 445.74 501.04 33.07 o 1 7 0 30.44 50.38 2.78 o 3 7 0 1520.46 1651.02 28.39 o 5 7 0 2443.69 2555.72 44.43 o 7 7 0 1251.13 1337.01 24.80 o 9 7 0 880.12 872.31 21.65 o 11 7 0 656.37 572.28 16.34 o 13 7 0 261.56 238.62 12.34 o 15 7 0 0.82 8.32 11.96 o 0 8 0 2280.17 2334.40 61.90 o 2 8 0 339.44 328.78 8.03 o 4 8 0 3856.66 4004.65 81.77 o 6 8 0 20375.52 21137.13 444.12 o 8 8 0 4.17 -0.91 4.60 o 10 8 0 1870.32 1942.30 46.08 o 12 8 0 414.19 433.90 17.72 o 14 8 0 75.81 89.09 17.17 o 1 9 0 445.88 527.73 13.26 o 3 9 0 326.31 361.97 9.15 o 5 9 0 7851.06 8192.97 182.29 o 7 9 0 813.94 778.07 18.91 o 9 9 0 53.68 42.90 7.92 o 11 9 0 21.95 7.92 7.20 o 13 9 0 8.18 -4.11 10.21 o 0 10 0 3729.51 3935.60 137.26 o 2 10 0 191.92 179.53 7.07 o 4 10 0 133.05 113.20 6.58 o 6 10 0 432.13 419.69 12.52 o 8 10 0 124.34 108.82 7.41 o 10 10 0 1753.98 1919.01 49.30 o 12 10 0 1283.07 1464.63 43.84 o 1 11 0 212.40 134.97 8.24 o 3 11 0 10.13 -4.17 5.98 o 5 11 0 470.31 474.20 15.99 o 7 11 0 279.15 250.53 12.11 o 9 11 0 42.83 34.73 10.98 o 11 11 0 420.31 416.34 17.79 o 0 12 0 842.83 671.65 33.33 o 2 12 0 5.50 16.70 8.07 o 4 12 0 1012.78 1062.42 32.77 o 6 12 0 756.07 733.01 23.36 o 8 12 0 102.25 119.75 17.90 o 10 12 0 1010.12 1069.83 53.66 o 1 13 0 134.02 109.77 11.42 o 3 13 0 21.98 25.32 8.43 o 5 13 0 678.34 767.27 32.22 o 7 13 0 269.33 273.27 19.42 o 9 13 0 6.92 1.13 19.32 o 0 14 0 3392.38 3370.16 146.26 o 2 14 0 77.03 33.00 16.55 o 4 14 0 597.81 587.41 36.33 o 6 14 0 3192.13 3637.95 151.03 o 1 15 0 3.03 3.03 11.85 o 3 15 0 129.93 86.58 34.26 o -17 1 1 379.85 391.75 22.85 o -15 1 1 623.12 767.38 24.52 o -13 1 1 369.54 398.34 14.48 o -11 1 1 1100.12 1015.38 26.50 o -9 1 1 10128.33 11482.40 250.70 o -7 1 1 50.13 96.29 2.99 o -5 1 1 360.17 361.87 6.87 o -3 1 1 41009.50 29138.46 1278.06 o 3 1 1 8109.95 7846.37 136.53 o 5 1 1 261.43 205.42 5.00 o 7 1 1 4331.62 4570.53 101.73 o 9 1 1 2047.71 2096.56 52.09 o 11 1 1 775.50 725.10 23.25 o 13 1 1 429.87 526.26 21.67 o 15 1 1 94.04 94.20 14.85 o -18 2 1 229.41 98.35 33.36 o -16 2 1 38.12 33.92 11.57 o -14 2 1 238.06 245.08 14.85 o -12 2 1 521.34 465.91 12.80 o -10 2 1 1188.30 1180.07 24.91 o -8 2 1 3.92 0.60 1.70 o -6 2 1 90.08 108.79 2.62 o -4 2 1 4208.52 4163.94 61.33 o -2 2 1 1022.95 807.11 19.78 o 0 2 1 395.69 403.16 9.80 o 2 2 1 12024.64 12042.04 171.97 o 4 2 1 6400.89 6856.95 108.50 o 6 2 1 85.49 98.97 3.21 o 8 2 1 726.77 815.46 20.93 o 10 2 1 1077.84 1079.26 25.89 o 12 2 1 88.09 50.81 8.65 o 14 2 1 261.25 246.67 18.34 o 16 2 1 69.67 76.77 20.26 o -17 3 1 356.69 351.13 19.38 o -15 3 1 1.01 -7.80 10.77 o -13 3 1 3520.47 3642.62 107.35 o -11 3 1 179.60 195.49 6.61 o -9 3 1 162.01 105.94 3.90 o -7 3 1 7889.58 8609.51 144.66 o -5 3 1 118.20 185.86 3.55 o -3 3 1 1938.40 2153.60 33.84 o -1 3 1 17561.54 18396.23 372.77 o 1 3 1 2573.25 2719.12 38.96 o 3 3 1 1696.07 1861.36 26.15 o 5 3 1 4869.97 5338.53 83.00 o 7 3 1 2359.63 2500.22 46.91 o 9 3 1 152.35 145.96 5.99 o 11 3 1 576.92 526.97 20.12 o 13 3 1 43.59 67.40 11.89 o 15 3 1 438.15 422.78 29.86 o -16 4 1 9.45 -10.05 11.92 o -14 4 1 1.27 6.46 9.02 o -12 4 1 1.97 4.96 5.07 o -10 4 1 48.50 27.06 3.65 o -8 4 1 1081.05 1098.36 19.07 o -6 4 1 130.52 143.55 3.13 o -4 4 1 209.32 147.39 3.19 o -2 4 1 70.92 72.79 2.24 o 0 4 1 1939.17 2189.74 32.38 o 2 4 1 7971.28 8333.84 122.57 o 4 4 1 131.08 157.87 3.29 o 6 4 1 146.80 119.49 3.58 o 8 4 1 1352.81 1433.51 31.88 o 10 4 1 229.91 202.05 7.91 o 12 4 1 858.70 885.88 22.17 o 14 4 1 166.84 175.82 13.98 o 16 4 1 0.12 31.41 14.94 o -17 5 1 87.62 64.71 26.63 o -15 5 1 1.71 13.36 9.62 o -13 5 1 2154.09 2434.80 66.13 o -11 5 1 820.46 871.64 20.75 o -9 5 1 2860.57 2892.58 56.65 o -7 5 1 6016.80 5896.00 102.60 o -5 5 1 23.43 40.81 1.90 o -3 5 1 8540.15 9172.50 146.42 o -1 5 1 5230.21 5893.20 96.38 o 1 5 1 83.04 86.74 2.49 o 3 5 1 811.89 662.95 10.46 o 5 5 1 2312.17 2416.25 36.70 o 7 5 1 1356.16 1254.74 24.06 o 9 5 1 2034.07 1981.32 44.08 o 11 5 1 207.96 223.58 10.14 o 13 5 1 324.07 376.79 15.46 o 15 5 1 183.97 183.40 14.12 o -16 6 1 96.52 29.62 11.46 o -14 6 1 1.77 16.15 9.27 o -12 6 1 544.48 528.81 17.17 o -10 6 1 134.85 118.31 5.73 o -8 6 1 192.87 182.78 5.80 o -6 6 1 980.09 1013.38 16.52 o -4 6 1 206.01 205.55 4.27 o -2 6 1 517.68 613.02 10.70 o 0 6 1 886.09 947.78 15.49 o 2 6 1 444.58 541.00 9.47 o 4 6 1 663.91 629.45 10.28 o 6 6 1 245.77 246.70 6.32 o 8 6 1 1067.97 1093.35 22.18 o 10 6 1 387.47 389.00 12.42 o 12 6 1 24.70 25.78 7.69 o 14 6 1 68.48 71.68 12.81 o -15 7 1 877.46 888.39 32.96 o -13 7 1 380.27 395.87 16.27 o -11 7 1 7.22 5.34 5.58 o -9 7 1 7179.03 7291.01 165.79 o -7 7 1 261.64 181.18 4.58 o -5 7 1 2161.76 2125.67 38.56 o -3 7 1 10988.60 11828.56 214.00 o -1 7 1 721.42 586.61 10.63 o 1 7 1 99.71 121.03 3.44 o 3 7 1 7547.28 7646.19 132.53 o 5 7 1 10.41 3.13 2.30 o 7 7 1 640.60 619.07 13.61 o 9 7 1 661.21 663.55 16.99 o 11 7 1 5.13 3.57 7.70 o 13 7 1 600.21 639.25 24.92 o -14 8 1 136.82 142.38 24.28 o -12 8 1 103.11 58.56 8.00 o -10 8 1 0.49 2.59 5.30 o -8 8 1 1865.46 1870.06 40.80 o -6 8 1 1003.59 973.97 21.27 o -4 8 1 26.48 20.49 2.83 o -2 8 1 234.57 164.56 5.29 o 0 8 1 3171.22 3561.06 70.97 o 2 8 1 26.85 31.44 3.72 o 4 8 1 88.06 56.27 3.53 o 6 8 1 48.29 34.53 4.27 o 8 8 1 56.46 46.96 5.86 o 10 8 1 83.21 67.58 7.70 o 12 8 1 270.60 300.23 16.48 o 14 8 1 1.63 -4.30 17.01 o -13 9 1 176.52 117.91 17.18 o -11 9 1 806.00 806.19 23.82 o -9 9 1 1872.00 1876.43 48.06 o -7 9 1 1351.29 1355.69 31.34 o -5 9 1 5.16 0.94 3.75 o -3 9 1 3349.28 3555.64 81.96 o -1 9 1 1427.09 1599.27 38.66 o 1 9 1 94.23 84.25 6.10 o 3 9 1 2.32 0.05 3.58 o 5 9 1 2328.61 2355.45 48.91 o 7 9 1 1737.32 1853.14 39.56 o 9 9 1 54.84 39.49 7.36 o 11 9 1 85.65 83.26 9.78 o 13 9 1 912.03 890.01 33.46 o -14 10 1 62.68 27.74 20.53 o -12 10 1 46.54 30.97 9.14 o -10 10 1 13.95 3.04 7.62 o -8 10 1 775.51 761.50 19.04 o -6 10 1 433.84 394.02 13.09 o -4 10 1 929.10 825.40 23.68 o -2 10 1 833.19 860.33 23.82 o 0 10 1 157.52 210.42 8.27 o 2 10 1 577.52 485.19 13.35 o 4 10 1 786.76 796.59 19.23 o 6 10 1 72.64 69.20 6.33 o 8 10 1 1.33 1.85 6.87 o 10 10 1 901.19 935.29 26.96 o 12 10 1 72.15 39.51 16.79 o -11 11 1 41.97 14.71 10.90 o -9 11 1 430.04 382.46 15.17 o -7 11 1 2410.52 2438.89 59.33 o -5 11 1 912.43 936.81 25.91 o -3 11 1 366.05 419.38 16.26 o -1 11 1 4894.99 5235.63 137.57 o 1 11 1 108.32 88.73 8.22 o 3 11 1 559.12 514.98 16.56 o 5 11 1 1484.20 1490.60 36.66 o 7 11 1 110.29 74.56 8.68 o 9 11 1 64.76 31.10 9.44 o 11 11 1 279.10 234.27 15.71 o -10 12 1 6.89 0.56 11.82 o -8 12 1 346.78 366.80 21.78 o -6 12 1 5.85 -4.54 6.40 o -4 12 1 14.53 13.58 6.78 o -2 12 1 472.54 518.12 20.96 o 0 12 1 295.29 353.48 15.13 o 2 12 1 1.78 3.51 8.04 o 4 12 1 131.15 118.91 8.39 o 6 12 1 1.06 8.87 9.44 o 8 12 1 303.08 291.29 20.41 o 10 12 1 6.23 11.18 14.68 o -9 13 1 792.95 793.94 43.61 o -7 13 1 814.12 834.99 36.89 o -5 13 1 224.80 138.28 14.74 o -3 13 1 2447.66 2599.04 90.58 o -1 13 1 729.52 763.49 26.72 o 1 13 1 5.99 1.25 7.97 o 3 13 1 2642.34 2908.96 81.78 o 5 13 1 1061.65 1124.41 46.07 o 7 13 1 100.38 73.26 11.22 o -6 14 1 56.63 36.45 13.85 o -4 14 1 58.14 27.39 12.40 o -2 14 1 5.93 9.10 10.73 o 0 14 1 364.61 452.22 28.42 o 2 14 1 3.85 9.86 9.02 o 4 14 1 118.56 104.90 14.46 o 6 14 1 18.38 16.07 17.16 o -3 15 1 1264.88 1277.37 51.53 o -1 15 1 104.89 124.54 14.46 o 1 15 1 20.85 12.62 14.79 o -18 0 2 233.41 331.03 32.65 o -16 0 2 1292.15 1489.24 100.54 o -14 0 2 5899.85 6713.76 263.08 o -12 0 2 2242.65 2311.01 85.42 o -10 0 2 5564.09 5634.10 173.02 o -8 0 2 328.35 369.89 10.23 o -6 0 2 19093.24 19888.38 564.49 o -4 0 2 7088.69 6133.09 133.89 o 2 0 2 9907.22 10150.72 253.24 o 4 0 2 17031.01 19015.42 461.74 o 6 0 2 362.35 302.14 9.54 o 8 0 2 5061.37 5119.44 201.14 o 10 0 2 26.10 23.19 6.32 o 12 0 2 4365.42 4955.95 203.96 o 14 0 2 631.49 597.91 43.11 o -17 1 2 182.68 176.76 15.89 o -15 1 2 43.74 13.72 9.20 o -13 1 2 993.12 957.23 22.53 o -11 1 2 133.06 117.62 5.74 o -9 1 2 206.15 221.77 5.89 o -7 1 2 2592.50 2660.01 47.39 o -5 1 2 0.75 -1.08 1.08 o -3 1 2 3579.09 3301.08 74.06 o 1 1 2 1582.24 1624.23 25.26 o 3 1 2 231.26 240.20 4.87 o 5 1 2 3667.90 4023.10 65.41 o 7 1 2 92.70 81.49 3.46 o 9 1 2 281.11 224.19 7.75 o 11 1 2 1129.93 1196.54 34.25 o 13 1 2 65.18 34.85 12.19 o 15 1 2 178.33 128.81 13.87 o -18 2 2 506.94 582.90 27.98 o -16 2 2 455.77 488.81 21.40 o -14 2 2 285.05 304.82 15.00 o -12 2 2 459.14 407.99 11.62 o -10 2 2 2827.92 2823.79 60.11 o -8 2 2 16867.63 18728.59 360.34 o -6 2 2 1960.64 2059.76 32.21 o -4 2 2 181.13 142.65 3.06 o -2 2 2 12417.08 11854.38 198.83 o 0 2 2 6834.68 6571.13 87.78 o 2 2 2 366.67 301.03 5.12 o 4 2 2 2.83 6.89 2.16 o 6 2 2 11101.04 11546.19 210.22 o 8 2 2 2191.63 2320.85 60.47 o 10 2 2 78.66 64.71 5.74 o 12 2 2 588.53 584.13 17.89 o 14 2 2 178.25 151.61 15.81 o -17 3 2 8.05 14.30 11.47 o -15 3 2 23.48 8.80 8.23 o -13 3 2 294.73 326.05 11.30 o -11 3 2 406.85 375.66 9.74 o -9 3 2 829.51 720.49 12.78 o -7 3 2 917.01 925.17 15.16 o -5 3 2 1750.51 1926.98 29.65 o -3 3 2 1047.03 981.28 17.91 o -1 3 2 76.94 38.68 1.97 o 1 3 2 716.68 667.13 9.34 o 3 3 2 3901.41 4128.09 61.02 o 5 3 2 29.71 16.10 2.07 o 7 3 2 472.94 402.78 8.49 o 9 3 2 154.69 144.10 6.08 o 11 3 2 359.42 405.35 13.40 o 13 3 2 27.19 20.82 8.67 o 15 3 2 2.35 5.65 12.07 o -18 4 2 34.32 29.65 18.04 o -16 4 2 1105.60 1156.15 41.41 o -14 4 2 185.53 238.20 12.07 o -12 4 2 663.83 657.75 19.54 o -10 4 2 2876.84 2811.93 55.73 o -8 4 2 86.41 103.05 3.20 o -6 4 2 1939.69 1940.92 30.84 o -4 4 2 4984.50 5424.50 89.43 o -2 4 2 781.45 966.14 16.03 o 0 4 2 122.22 198.02 3.83 o 2 4 2 6692.09 7052.45 100.10 o 4 4 2 3304.66 3547.16 53.00 o 6 4 2 66.33 40.90 3.00 o 8 4 2 1837.62 1809.09 36.64 o 10 4 2 54.52 36.79 5.29 o 12 4 2 307.52 338.15 13.48 o 14 4 2 389.85 385.51 17.02 o -17 5 2 132.96 86.81 22.53 o -15 5 2 339.93 349.62 22.55 o -13 5 2 365.84 310.50 12.04 o -11 5 2 629.90 583.94 12.93 o -9 5 2 939.00 801.57 19.13 o -7 5 2 2884.30 3061.06 49.40 o -5 5 2 1830.64 1982.32 34.16 o -3 5 2 795.85 873.76 14.80 o -1 5 2 61.34 59.66 2.06 o 1 5 2 83.69 93.27 2.36 o 3 5 2 861.30 918.70 13.17 o 5 5 2 3678.82 4064.60 64.19 o 7 5 2 329.24 286.68 7.90 o 9 5 2 183.09 193.99 7.92 o 11 5 2 566.46 513.89 15.06 o 13 5 2 122.45 88.15 9.97 o -16 6 2 105.75 82.21 11.95 o -14 6 2 2343.39 2403.06 76.18 o -12 6 2 799.27 726.03 19.43 o -10 6 2 604.65 540.44 14.18 o -8 6 2 756.40 821.39 15.96 o -6 6 2 2471.65 2471.50 42.79 o -4 6 2 2361.71 2465.41 40.63 o -2 6 2 2052.54 2281.20 37.08 o 0 6 2 5741.63 6203.51 94.63 o 2 6 2 2324.13 2366.04 34.94 o 4 6 2 420.12 431.44 8.47 o 6 6 2 736.14 783.97 16.41 o 8 6 2 993.27 1020.70 23.12 o 10 6 2 50.21 40.66 9.15 o 12 6 2 2126.94 2119.96 59.74 o 14 6 2 11.17 28.39 14.09 o -17 7 2 6.98 6.16 21.67 o -15 7 2 95.46 122.72 12.18 o -13 7 2 117.04 72.08 7.31 o -11 7 2 143.55 133.91 7.31 o -9 7 2 4679.10 4811.15 100.53 o -7 7 2 1436.66 1436.31 29.25 o -5 7 2 0.05 -0.52 2.34 o -3 7 2 201.11 223.72 5.08 o -1 7 2 0.15 0.71 1.49 o 1 7 2 294.68 297.21 6.63 o 3 7 2 0.39 0.62 2.21 o 5 7 2 2086.62 2112.61 38.76 o 7 7 2 2572.93 2731.27 59.35 o 9 7 2 228.51 201.00 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