#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:06 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181238 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231698.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_2231698_Fobs loop_ _publ_author_name 'Booysen, Irvin' 'Ismail, Muhammed' 'Gerber, Thomas' 'Hosten, Eric' 'Betz, Richard' _publ_section_title ; 2-[(E)-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)iminomethyl]pyridinium bromide ; _journal_coeditor_code SU2307 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2387 _journal_page_last o2388 _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 105.391 _cell_angle_gamma 90.000 _cell_length_a 8.9520 _cell_length_b 4.9630 _cell_length_c 30.9123 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file su2307Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba335 in P 21/n New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.02 _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 4180.18 4209.44 36.77 o 2 0 0 32047.99 31111.56 527.11 o 3 0 0 998.05 998.34 11.04 o 4 0 0 8700.69 8461.56 83.40 o 5 0 0 44.06 42.42 4.10 o 6 0 0 12163.98 12678.28 202.88 o 7 0 0 238.19 239.39 8.98 o 8 0 0 2902.74 2971.22 39.58 o 9 0 0 16.40 15.99 7.32 o 10 0 0 357.37 367.41 13.19 o 11 0 0 7.88 7.29 9.42 o 1 1 0 10296.17 10367.46 63.35 o 2 1 0 22384.42 22959.73 150.76 o 3 1 0 4289.70 4119.37 27.30 o 4 1 0 1198.99 1432.58 10.90 o 5 1 0 5719.80 5735.05 49.47 o 6 1 0 6.30 34.72 3.31 o 7 1 0 1277.20 1255.70 13.44 o 8 1 0 317.38 308.17 7.39 o 9 1 0 612.71 643.37 9.40 o 10 1 0 284.31 284.69 8.16 o 11 1 0 236.45 242.05 9.70 o 0 2 0 1626.14 1627.18 26.95 o 1 2 0 11.51 13.51 2.87 o 2 2 0 2375.26 2546.12 20.22 o 3 2 0 4.40 -2.51 8.87 o 4 2 0 660.58 767.01 10.48 o 5 2 0 656.67 584.47 10.49 o 6 2 0 275.91 269.13 5.27 o 7 2 0 57.45 125.19 8.00 o 8 2 0 514.02 480.28 7.81 o 9 2 0 220.06 206.15 7.90 o 10 2 0 5.64 4.81 5.95 o 1 3 0 2319.79 2285.49 36.59 o 2 3 0 119.91 110.63 9.57 o 3 3 0 228.68 234.99 4.34 o 4 3 0 84.98 71.81 5.76 o 5 3 0 772.14 732.92 7.61 o 6 3 0 165.34 130.61 8.78 o 7 3 0 284.30 272.11 8.88 o 8 3 0 3.10 6.11 6.39 o 9 3 0 156.40 154.20 8.98 o 10 3 0 0.58 0.75 7.94 o 0 4 0 689.86 678.42 17.29 o 1 4 0 2.17 21.32 5.63 o 2 4 0 2290.93 2320.10 21.58 o 3 4 0 9.01 7.45 4.30 o 4 4 0 1904.60 1814.28 24.04 o 5 4 0 49.10 57.97 5.27 o 6 4 0 1214.55 1181.22 16.43 o 7 4 0 14.63 22.34 6.52 o 8 4 0 394.62 417.87 11.55 o 9 4 0 22.71 23.50 8.05 o 1 5 0 645.01 625.94 13.59 o 2 5 0 182.75 170.28 9.41 o 3 5 0 581.72 571.98 13.11 o 4 5 0 10.68 12.82 4.82 o 5 5 0 328.20 335.51 9.36 o 6 5 0 2.59 1.98 6.24 o 7 5 0 281.40 294.17 11.02 o 0 6 0 7.25 4.08 16.62 o 1 6 0 4.58 6.10 11.86 o 2 6 0 192.40 184.69 19.75 o 3 6 0 121.11 107.55 18.50 o 4 6 0 100.58 71.81 19.13 o -11 1 1 18.74 19.34 7.75 o -10 1 1 531.70 530.86 9.34 o -9 1 1 32.23 44.35 4.88 o -8 1 1 283.11 275.53 6.44 o -7 1 1 132.97 153.67 7.94 o -6 1 1 1642.47 1597.52 15.64 o -5 1 1 508.33 611.93 15.29 o -4 1 1 620.30 541.73 5.50 o -3 1 1 286.60 266.45 3.82 o -2 1 1 1604.65 1755.06 18.12 o -1 1 1 4.02 11.54 0.77 o 0 1 1 93.84 113.41 2.51 o 1 1 1 2438.49 2476.05 18.80 o 2 1 1 29.00 15.71 1.03 o 3 1 1 326.64 313.77 5.25 o 4 1 1 649.91 541.50 5.57 o 5 1 1 36.29 63.74 5.91 o 6 1 1 207.73 197.51 5.21 o 7 1 1 40.62 45.83 4.18 o 8 1 1 124.84 113.32 5.54 o 9 1 1 9.69 8.98 4.68 o 10 1 1 414.99 417.75 8.91 o 11 1 1 117.05 103.94 7.42 o -11 2 1 83.16 101.82 10.96 o -10 2 1 0.97 -1.97 5.74 o -9 2 1 775.80 784.52 11.72 o -8 2 1 1.83 1.07 4.28 o -7 2 1 2084.09 2107.89 25.61 o -6 2 1 149.23 172.90 5.79 o -5 2 1 3231.92 3099.17 22.07 o -4 2 1 330.26 310.14 3.96 o -3 2 1 1882.60 1550.51 11.29 o -2 2 1 0.29 -1.45 1.45 o -1 2 1 8453.48 8446.05 106.23 o 0 2 1 338.37 379.50 7.48 o 1 2 1 11662.11 11633.17 94.33 o 2 2 1 71.44 83.52 2.40 o 3 2 1 5557.25 5352.98 38.09 o 4 2 1 3.68 -4.14 4.25 o 5 2 1 2722.79 2726.21 21.46 o 6 2 1 141.16 167.30 5.60 o 7 2 1 1212.30 1177.07 11.87 o 8 2 1 0.63 7.19 4.09 o 9 2 1 920.03 902.97 12.68 o 10 2 1 0.44 -6.02 6.02 o -10 3 1 251.25 265.29 11.52 o -9 3 1 33.48 37.79 7.15 o -8 3 1 557.44 545.90 11.83 o -7 3 1 162.94 135.80 7.71 o -6 3 1 1134.14 1194.36 12.53 o -5 3 1 0.84 12.88 2.55 o -4 3 1 4047.43 3949.04 30.22 o -3 3 1 278.33 252.47 4.36 o -2 3 1 3581.33 3467.95 25.83 o -1 3 1 113.30 125.53 7.19 o 0 3 1 5635.61 5654.61 62.60 o 1 3 1 38.26 49.41 3.30 o 2 3 1 5094.87 5234.11 41.00 o 3 3 1 59.87 90.09 3.55 o 4 3 1 2024.14 2064.49 18.62 o 5 3 1 114.94 108.59 3.96 o 6 3 1 1707.38 1753.99 16.90 o 7 3 1 262.56 241.06 8.77 o 8 3 1 246.62 249.92 9.99 o 9 3 1 36.75 30.19 7.37 o 10 3 1 281.98 286.12 11.82 o -9 4 1 349.57 374.57 12.66 o -8 4 1 87.58 75.89 7.46 o -7 4 1 320.26 334.60 10.11 o -6 4 1 145.76 139.48 8.20 o -5 4 1 41.93 42.56 5.15 o -4 4 1 329.35 297.28 12.81 o -3 4 1 1992.76 1939.78 17.61 o -2 4 1 47.73 37.43 9.14 o -1 4 1 1692.33 1697.45 22.17 o 0 4 1 38.56 49.69 5.85 o 1 4 1 761.13 733.40 9.47 o 2 4 1 166.91 177.14 11.77 o 3 4 1 1240.73 1205.96 11.86 o 4 4 1 162.14 175.21 8.46 o 5 4 1 945.63 904.59 23.52 o 6 4 1 229.30 205.12 8.70 o 7 4 1 379.82 361.33 10.26 o 8 4 1 250.81 254.06 10.73 o 9 4 1 55.02 50.62 9.37 o -7 5 1 6.66 17.28 7.19 o -6 5 1 14.88 9.36 6.31 o -5 5 1 17.60 17.04 5.73 o -4 5 1 10.25 11.70 4.93 o -3 5 1 120.77 91.06 7.86 o -2 5 1 13.20 1.83 4.64 o -1 5 1 504.12 504.61 17.63 o 0 5 1 38.92 29.51 10.50 o 1 5 1 68.25 61.23 4.50 o 2 5 1 14.10 10.41 5.22 o 3 5 1 28.73 19.89 6.20 o 4 5 1 0.81 1.49 5.12 o 5 5 1 51.00 44.45 5.94 o 6 5 1 0.27 11.62 6.34 o 7 5 1 13.22 22.44 7.28 o -4 6 1 0.33 -11.92 17.25 o -3 6 1 118.15 127.00 18.81 o -2 6 1 153.97 148.95 19.44 o -1 6 1 18.17 17.40 11.97 o 0 6 1 0.08 1.09 11.75 o 1 6 1 737.10 749.12 32.30 o 2 6 1 0.12 9.09 16.62 o 3 6 1 62.94 67.73 18.19 o 4 6 1 3.13 12.86 17.87 o -11 0 2 7.26 20.82 9.42 o -10 0 2 507.76 519.25 14.52 o -9 0 2 69.15 68.11 7.41 o -8 0 2 719.94 715.06 14.30 o -7 0 2 31.80 34.22 5.21 o -6 0 2 1790.84 1779.61 24.17 o -5 0 2 338.67 401.96 7.97 o -4 0 2 16474.40 15798.48 136.04 o -3 0 2 178.22 183.24 2.86 o -2 0 2 238.04 263.90 3.05 o -1 0 2 38.11 36.93 0.94 o 1 0 2 216.45 246.94 3.99 o 2 0 2 17606.77 17522.45 212.08 o 3 0 2 26.18 27.29 2.36 o 4 0 2 12807.32 12461.21 124.48 o 5 0 2 3210.88 3379.98 42.46 o 6 0 2 3722.23 3750.32 47.23 o 7 0 2 254.67 263.25 8.53 o 8 0 2 1604.46 1678.76 24.83 o 9 0 2 20.56 19.60 7.54 o 10 0 2 704.23 758.19 19.13 o 11 0 2 2.71 4.23 13.33 o -11 1 2 123.66 140.85 7.32 o -10 1 2 0.65 2.52 5.19 o -9 1 2 570.98 577.81 9.07 o -8 1 2 48.48 62.53 5.54 o -7 1 2 2063.21 2048.27 18.14 o -6 1 2 382.31 426.77 6.27 o -5 1 2 3041.14 3173.77 27.30 o -4 1 2 100.66 70.90 2.27 o -3 1 2 8722.98 8639.93 53.74 o -2 1 2 10238.12 10389.37 57.58 o -1 1 2 4063.11 4073.11 32.05 o 0 1 2 1419.07 1383.66 13.55 o 1 1 2 6314.74 6441.80 40.43 o 2 1 2 855.83 823.75 5.99 o 3 1 2 6573.16 6490.38 49.44 o 4 1 2 116.83 129.29 3.55 o 5 1 2 3386.12 3522.91 31.12 o 6 1 2 444.27 438.33 6.68 o 7 1 2 325.83 339.10 6.83 o 8 1 2 26.54 33.31 4.61 o 9 1 2 402.12 403.41 8.60 o 10 1 2 1.68 -2.30 5.39 o 11 1 2 87.95 92.38 7.51 o -11 2 2 60.26 51.25 10.29 o -10 2 2 59.03 54.57 6.14 o -9 2 2 604.67 539.88 9.99 o -8 2 2 105.27 105.65 5.02 o -7 2 2 9.24 59.31 4.31 o -6 2 2 6.22 7.55 2.83 o -5 2 2 34.08 95.83 12.54 o -4 2 2 5993.99 6260.16 38.92 o -3 2 2 147.37 139.31 7.21 o -2 2 2 639.61 619.76 5.47 o -1 2 2 579.82 538.63 11.09 o 0 2 2 3039.85 3033.35 38.44 o 1 2 2 102.01 119.15 5.55 o 2 2 2 1772.80 1804.00 15.64 o 3 2 2 52.46 57.23 4.39 o 4 2 2 134.49 83.64 3.06 o 5 2 2 1.58 59.72 16.31 o 6 2 2 467.76 487.76 6.74 o 7 2 2 18.40 28.81 3.84 o 8 2 2 7.81 10.42 4.13 o 9 2 2 14.54 22.81 5.57 o 10 2 2 2.21 -4.14 6.20 o -10 3 2 89.45 90.66 8.30 o -9 3 2 9.12 3.88 6.93 o -8 3 2 20.26 19.28 6.31 o -7 3 2 16.66 4.31 5.47 o -6 3 2 792.32 742.47 14.20 o -5 3 2 441.26 418.60 5.48 o -4 3 2 686.01 629.82 12.29 o -3 3 2 1057.49 1033.47 10.01 o -2 3 2 8.33 11.09 4.82 o -1 3 2 460.52 492.09 8.97 o 0 3 2 332.61 383.30 8.03 o 1 3 2 34.27 54.07 2.42 o 2 3 2 96.23 83.02 9.16 o 3 3 2 1264.21 1224.38 17.45 o 4 3 2 227.38 277.94 18.68 o 5 3 2 220.35 217.21 5.16 o 6 3 2 279.42 307.91 12.01 o 7 3 2 182.51 173.51 8.37 o 8 3 2 268.95 227.08 9.61 o 9 3 2 10.44 3.16 7.09 o 10 3 2 33.15 27.05 8.25 o -9 4 2 15.92 18.75 7.89 o -8 4 2 443.95 414.42 11.28 o -7 4 2 9.62 17.41 6.26 o -6 4 2 950.74 961.82 14.36 o -5 4 2 85.06 77.93 5.24 o -4 4 2 619.75 605.54 9.17 o -3 4 2 203.81 194.99 5.77 o -2 4 2 1663.13 1687.93 14.32 o -1 4 2 692.98 694.46 12.42 o 0 4 2 1814.69 1872.66 23.92 o 1 4 2 2.18 3.93 2.20 o 2 4 2 2286.42 2269.77 19.98 o 3 4 2 5.33 13.82 6.65 o 4 4 2 298.40 328.36 9.30 o 5 4 2 89.20 83.42 7.45 o 6 4 2 205.31 208.99 8.95 o 7 4 2 0.70 3.54 6.17 o 8 4 2 308.38 310.39 10.76 o -7 5 2 161.06 146.44 9.47 o -6 5 2 2.27 3.77 6.36 o -5 5 2 784.16 810.28 17.08 o -4 5 2 4.52 4.54 4.75 o -3 5 2 1385.25 1416.82 35.13 o -2 5 2 30.08 20.64 4.68 o -1 5 2 539.60 569.96 18.40 o 0 5 2 39.85 35.75 9.98 o 1 5 2 954.72 960.13 14.52 o 2 5 2 112.38 99.78 7.42 o 3 5 2 368.12 378.22 11.13 o 4 5 2 96.53 99.34 7.90 o 5 5 2 167.40 184.04 8.36 o 6 5 2 13.98 17.79 6.45 o 7 5 2 437.50 502.08 14.69 o -4 6 2 111.87 104.73 19.13 o -3 6 2 98.27 108.81 18.81 o -2 6 2 308.18 335.83 26.97 o -1 6 2 118.76 93.93 12.75 o 0 6 2 503.39 497.87 20.18 o 1 6 2 91.24 105.67 18.50 o 2 6 2 677.71 642.82 30.42 o 3 6 2 18.48 22.26 17.56 o 4 6 2 233.91 238.05 12.65 o -11 1 3 11.97 15.20 6.46 o -10 1 3 130.14 140.31 6.04 o -9 1 3 48.55 46.14 4.76 o -8 1 3 1216.38 1222.35 12.58 o -7 1 3 5.86 39.64 4.14 o -6 1 3 1882.16 1965.40 17.08 o -5 1 3 36.97 85.85 5.43 o -4 1 3 11281.31 11624.00 72.28 o -3 1 3 1091.95 1133.95 7.59 o -1 1 3 445.64 550.88 5.04 o 0 1 3 10735.24 10979.93 100.71 o 1 1 3 1957.72 1923.53 15.96 o 2 1 3 7498.23 7570.37 58.08 o 3 1 3 498.87 468.01 4.77 o 4 1 3 5628.73 5801.26 49.70 o 5 1 3 94.28 207.39 5.25 o 6 1 3 1334.87 1334.07 13.63 o 7 1 3 15.81 38.81 4.25 o 8 1 3 399.20 402.45 7.87 o 9 1 3 0.63 4.94 5.12 o 10 1 3 4.96 -0.34 5.50 o 11 1 3 34.74 19.52 7.13 o -11 2 3 219.75 224.23 13.50 o -10 2 3 216.89 187.51 8.26 o -9 2 3 727.91 711.80 11.03 o -8 2 3 126.35 112.03 5.09 o -7 2 3 2384.41 2325.18 23.99 o -6 2 3 454.86 453.73 6.00 o -5 2 3 2435.12 2478.04 17.91 o -4 2 3 5639.36 5738.75 34.16 o -3 2 3 10170.83 10468.73 66.44 o -2 2 3 53.67 54.83 1.92 o -1 2 3 9424.86 9637.35 120.57 o 0 2 3 1.40 -0.98 2.95 o 1 2 3 3684.20 3642.30 32.24 o 2 2 3 1900.40 2097.93 16.16 o 3 2 3 10429.16 10234.55 76.35 o 4 2 3 1.14 2.63 3.06 o 5 2 3 3890.39 3774.47 34.61 o 6 2 3 144.22 145.04 4.81 o 7 2 3 1736.32 1780.21 16.45 o 8 2 3 530.19 491.74 8.03 o 9 2 3 756.93 745.27 11.59 o 10 2 3 20.42 10.73 6.38 o -10 3 3 515.21 537.81 13.26 o -9 3 3 32.44 26.46 7.03 o -8 3 3 1042.05 996.53 15.47 o -7 3 3 2.99 9.99 5.43 o -6 3 3 573.55 493.77 13.69 o -5 3 3 7.95 9.07 2.45 o -4 3 3 2696.59 2673.20 20.96 o -3 3 3 28.00 24.91 1.96 o -2 3 3 3356.25 3186.14 25.10 o -1 3 3 435.18 442.02 8.54 o 0 3 3 1555.63 1438.00 18.27 o 1 3 3 94.93 77.89 2.82 o 2 3 3 3236.05 3163.61 25.35 o 3 3 3 55.80 43.52 2.65 o 4 3 3 3179.54 3092.29 26.65 o 5 3 3 333.86 359.14 6.87 o 6 3 3 2501.60 2378.20 26.08 o 7 3 3 292.38 256.92 8.85 o 8 3 3 456.64 463.06 16.13 o 9 3 3 44.08 39.72 7.75 o -9 4 3 21.09 19.76 8.03 o -8 4 3 68.04 59.86 7.40 o -7 4 3 36.85 47.57 6.44 o -6 4 3 2.57 12.13 5.56 o -5 4 3 294.44 293.46 9.10 o -4 4 3 135.60 119.58 5.68 o -3 4 3 410.43 402.91 5.16 o -2 4 3 387.83 380.06 6.99 o -1 4 3 655.35 681.72 12.35 o 0 4 3 14.93 23.66 5.62 o 1 4 3 675.02 644.46 7.75 o 2 4 3 125.88 111.66 5.29 o 3 4 3 687.15 741.27 18.62 o 4 4 3 8.38 21.86 5.66 o 5 4 3 880.55 840.50 16.64 o 6 4 3 22.63 39.36 5.88 o 7 4 3 77.28 71.19 6.90 o 8 4 3 49.12 50.71 7.63 o -7 5 3 75.19 56.66 7.52 o -6 5 3 0.02 -5.32 6.22 o -5 5 3 28.69 26.71 6.37 o -4 5 3 28.93 29.58 4.87 o -3 5 3 12.34 3.48 8.29 o -2 5 3 65.15 64.54 5.30 o -1 5 3 122.79 123.11 10.97 o 0 5 3 141.52 143.62 11.20 o 1 5 3 219.09 216.66 9.25 o 2 5 3 152.91 131.69 8.31 o 3 5 3 6.38 7.43 6.20 o 4 5 3 222.83 216.94 10.96 o 5 5 3 281.20 291.26 9.23 o 6 5 3 104.18 119.04 8.08 o 7 5 3 301.87 314.21 11.17 o -4 6 3 30.38 25.71 17.56 o -3 6 3 62.84 67.73 18.19 o -2 6 3 2.75 17.56 16.93 o -1 6 3 24.50 46.78 12.41 o 0 6 3 1.84 11.95 12.08 o 1 6 3 902.43 895.24 34.49 o 2 6 3 27.21 43.90 17.56 o 3 6 3 181.55 193.47 20.70 o 4 6 3 12.89 19.00 8.47 o -11 0 4 5.50 -3.74 8.61 o -10 0 4 413.45 402.79 13.30 o -9 0 4 1.45 -0.95 6.86 o -8 0 4 2062.60 2008.60 28.38 o -7 0 4 978.67 994.59 15.84 o -6 0 4 534.56 362.85 8.98 o -5 0 4 11.32 21.56 3.43 o -4 0 4 4880.53 4750.22 40.80 o -3 0 4 241.12 291.74 3.80 o -2 0 4 5706.50 5855.20 50.80 o -1 0 4 8079.92 8247.18 71.38 o 0 0 4 2182.42 1960.34 23.95 o 1 0 4 1858.80 1789.14 185.79 o 2 0 4 21740.08 22014.23 467.69 o 3 0 4 112.33 94.82 6.58 o 4 0 4 2933.03 2898.22 36.25 o 5 0 4 266.27 284.35 7.75 o 6 0 4 1150.37 1075.32 16.74 o 7 0 4 172.72 161.05 8.21 o 8 0 4 2705.18 2701.83 36.70 o 9 0 4 1157.74 1127.36 19.73 o 10 0 4 1045.76 1115.96 20.73 o 11 0 4 246.62 250.06 13.74 o -11 1 4 630.70 653.00 11.56 o -10 1 4 3.11 -5.09 5.09 o -9 1 4 801.00 803.48 10.17 o -8 1 4 12.07 19.02 4.29 o -7 1 4 1536.24 1535.57 14.36 o -6 1 4 87.33 98.03 4.34 o -5 1 4 834.04 721.57 7.50 o -4 1 4 261.12 254.97 4.24 o -3 1 4 14498.50 14515.61 86.13 o -2 1 4 16971.52 17319.51 87.77 o -1 1 4 14195.26 14546.61 78.94 o 0 1 4 88.92 97.14 2.05 o 1 1 4 9023.58 8734.10 74.53 o 2 1 4 297.23 213.40 2.82 o 3 1 4 1422.36 1350.08 11.13 o 4 1 4 3237.33 3491.19 30.57 o 5 1 4 3337.30 3169.33 32.59 o 6 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