#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181279 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/57/2235791.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_2235791_Fobs loop_ _publ_author_name 'Tiritiris, Ioannis' 'Kantlehner, Willi' _publ_section_title ; 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide ; _journal_coeditor_code FJ2572 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2308 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.332 _cell_angle_gamma 90.000 _cell_length_a 10.7814 _cell_length_b 11.8538 _cell_length_c 11.4782 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7546 _cod_data_source_file fj2572Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ITAPR07C K-CCD MEASUREMENT (P21/N)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.23 _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+1/2, -z+1/2' '-x, -y, -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 32665.28 31230.52 197.28 o 4 0 0 366.87 316.88 35.42 o 6 0 0 306.95 279.65 28.60 o 8 0 0 321.15 294.44 30.51 o 10 0 0 22.89 31.20 8.10 o 12 0 0 90.57 71.84 11.78 o 14 0 0 16.03 30.51 8.78 o 1 1 0 106.06 81.05 18.06 o 2 1 0 564.26 526.12 28.04 o 3 1 0 3336.51 3404.84 86.34 o 4 1 0 5129.02 5093.57 88.92 o 5 1 0 1160.55 1295.47 85.04 o 6 1 0 3798.60 4321.85 238.51 o 7 1 0 3.72 31.51 41.17 o 8 1 0 1156.16 1057.49 54.86 o 9 1 0 11.96 29.17 38.04 o 10 1 0 0.43 27.73 34.67 o 11 1 0 28.12 28.20 35.45 o 12 1 0 167.74 159.49 47.95 o 13 1 0 9.76 24.98 37.54 o 14 1 0 62.69 29.88 35.64 o 0 2 0 21666.20 21591.63 113.50 o 1 2 0 1270.01 1093.00 36.47 o 2 2 0 1617.84 1517.14 62.45 o 3 2 0 480.47 482.09 24.07 o 4 2 0 155.46 171.69 24.30 o 5 2 0 2146.77 2362.46 83.81 o 6 2 0 1039.86 1082.01 43.81 o 7 2 0 214.08 187.91 39.85 o 8 2 0 2117.85 2209.00 104.49 o 9 2 0 2.16 3.19 35.20 o 10 2 0 124.40 71.65 37.92 o 11 2 0 8.50 3.47 33.60 o 12 2 0 74.44 47.52 38.11 o 13 2 0 0.04 3.06 32.42 o 14 2 0 0.21 4.06 32.01 o 1 3 0 1.85 -0.06 20.12 o 2 3 0 6633.93 6833.04 201.09 o 3 3 0 315.72 312.46 21.73 o 4 3 0 6680.43 6785.69 219.56 o 5 3 0 0.89 11.34 22.83 o 6 3 0 3217.19 3005.66 46.89 o 7 3 0 232.91 239.30 29.25 o 8 3 0 524.60 518.99 33.92 o 9 3 0 18.15 20.24 54.47 o 10 3 0 21.02 4.16 34.76 o 11 3 0 0.53 4.66 32.26 o 12 3 0 44.71 2.75 35.76 o 13 3 0 0.49 2.91 39.26 o 0 4 0 13588.84 12512.45 67.77 o 1 4 0 1459.85 1472.33 82.03 o 2 4 0 6447.78 6436.02 35.96 o 3 4 0 611.18 636.90 22.66 o 4 4 0 1351.51 1174.22 22.44 o 5 4 0 1307.16 1342.06 49.31 o 6 4 0 774.87 746.14 25.13 o 7 4 0 38.12 38.87 22.29 o 8 4 0 1531.42 1591.76 35.32 o 9 4 0 111.79 124.94 33.61 o 10 4 0 244.85 281.16 47.82 o 11 4 0 19.92 3.78 35.23 o 12 4 0 183.07 170.59 42.20 o 13 4 0 25.17 3.00 39.57 o 1 5 0 412.14 373.51 21.16 o 2 5 0 4028.48 4269.72 71.64 o 3 5 0 135.39 137.70 18.60 o 4 5 0 4650.88 4433.81 30.61 o 5 5 0 15.43 16.01 21.77 o 6 5 0 2032.73 1969.61 93.82 o 7 5 0 51.36 61.64 21.13 o 8 5 0 281.48 289.45 28.08 o 9 5 0 0.04 -3.16 23.11 o 10 5 0 41.43 40.45 31.78 o 11 5 0 6.12 7.11 50.04 o 12 5 0 63.61 2.66 38.54 o 13 5 0 0.57 3.59 42.11 o 0 6 0 16321.65 16294.33 67.45 o 1 6 0 247.39 271.23 17.80 o 2 6 0 1725.11 1784.77 32.77 o 3 6 0 22.19 20.90 19.52 o 4 6 0 24.03 20.85 17.52 o 5 6 0 12.80 29.39 21.28 o 6 6 0 59.03 46.66 21.20 o 7 6 0 17.34 24.78 20.57 o 8 6 0 350.20 399.40 26.72 o 9 6 0 25.70 22.26 26.43 o 10 6 0 117.93 133.79 26.30 o 11 6 0 79.35 64.02 34.85 o 12 6 0 96.11 91.05 57.95 o 13 6 0 0.48 3.34 51.74 o 1 7 0 20.06 21.54 19.39 o 2 7 0 1094.28 1120.56 74.00 o 3 7 0 9.36 13.08 17.88 o 4 7 0 3258.52 3216.35 97.34 o 5 7 0 0.11 -4.71 21.18 o 6 7 0 1252.88 1091.81 36.51 o 7 7 0 2.71 -2.00 25.43 o 8 7 0 166.38 224.87 25.07 o 9 7 0 20.69 8.19 21.55 o 10 7 0 15.61 15.64 25.85 o 11 7 0 0.22 -4.42 28.11 o 12 7 0 79.62 85.69 56.25 o 0 8 0 4292.64 4240.91 35.62 o 1 8 0 386.46 364.64 21.50 o 2 8 0 1536.97 1508.95 78.11 o 3 8 0 104.45 105.55 18.01 o 4 8 0 1671.16 1673.89 88.40 o 5 8 0 204.84 212.86 19.54 o 6 8 0 225.01 246.08 23.61 o 7 8 0 0.11 9.35 20.22 o 8 8 0 713.74 710.44 35.71 o 9 8 0 39.09 38.38 28.86 o 10 8 0 215.15 207.20 30.32 o 11 8 0 4.14 5.51 29.08 o 12 8 0 9.77 11.06 33.38 o 1 9 0 27.06 53.56 17.41 o 2 9 0 1603.82 1464.62 37.55 o 3 9 0 9.08 7.13 18.90 o 4 9 0 2699.72 2811.56 89.69 o 5 9 0 59.22 77.80 19.48 o 6 9 0 667.38 663.72 30.93 o 7 9 0 4.26 3.15 21.61 o 8 9 0 69.28 59.10 23.59 o 9 9 0 23.25 25.55 28.33 o 10 9 0 0.15 10.18 24.49 o 11 9 0 6.08 21.90 28.35 o 0 10 0 392.13 368.79 27.17 o 1 10 0 353.77 325.67 33.08 o 2 10 0 383.72 469.27 26.75 o 3 10 0 353.46 390.26 21.84 o 4 10 0 443.38 493.35 29.60 o 5 10 0 242.09 269.71 22.75 o 6 10 0 14.80 14.74 21.72 o 7 10 0 0.54 16.71 29.00 o 8 10 0 399.78 363.66 26.92 o 9 10 0 0.15 -0.78 24.84 o 10 10 0 74.04 55.03 26.44 o 1 11 0 51.60 71.10 22.64 o 2 11 0 304.44 349.61 25.66 o 3 11 0 66.81 82.97 18.78 o 4 11 0 466.21 458.27 25.27 o 5 11 0 9.99 6.65 18.24 o 6 11 0 193.66 199.25 26.36 o 7 11 0 1.13 -2.39 21.53 o 8 11 0 17.00 21.42 27.95 o 9 11 0 19.03 53.77 28.66 o 10 11 0 16.13 30.08 34.53 o 0 12 0 1025.82 1093.68 32.14 o 1 12 0 134.73 126.91 18.76 o 2 12 0 472.99 448.74 19.68 o 3 12 0 52.61 35.58 19.80 o 4 12 0 57.20 43.97 26.10 o 5 12 0 91.93 86.35 29.07 o 6 12 0 54.90 70.74 28.48 o 7 12 0 1.61 21.62 30.71 o 8 12 0 143.70 157.19 32.81 o 9 12 0 29.90 46.97 28.14 o 1 13 0 0.01 -7.89 21.87 o 2 13 0 42.94 22.62 21.97 o 3 13 0 0.43 -24.51 25.86 o 4 13 0 168.21 131.53 23.80 o 5 13 0 13.98 11.03 23.09 o 6 13 0 214.81 216.70 27.56 o 7 13 0 41.24 60.46 31.98 o 0 14 0 223.77 207.83 39.42 o 1 14 0 0.07 29.32 22.15 o 2 14 0 54.19 54.93 23.18 o 3 14 0 17.47 44.71 29.66 o 4 14 0 11.18 0.78 27.08 o 5 14 0 6.70 39.31 26.21 o 6 14 0 2.12 -6.17 25.31 o 1 15 0 1.04 21.81 28.66 o 2 15 0 32.80 48.29 32.87 o 3 15 0 1.95 19.63 27.93 o 4 15 0 109.91 153.08 49.77 o -13 0 1 208.37 209.16 37.67 o -11 0 1 243.25 230.23 44.92 o -9 0 1 186.49 178.24 46.51 o -7 0 1 55.89 30.57 42.54 o -5 0 1 4066.85 4028.10 55.79 o -3 0 1 3300.83 3593.97 194.55 o -1 0 1 11173.74 11064.95 111.49 o 1 0 1 70.24 72.76 27.65 o 3 0 1 19534.19 19553.83 234.01 o 5 0 1 5322.03 5246.03 69.62 o 7 0 1 1123.77 1037.86 42.36 o 9 0 1 111.84 29.17 39.45 o 11 0 1 3.62 37.95 42.42 o 13 0 1 12.37 28.10 39.79 o -14 1 1 0.22 26.38 39.32 o -13 1 1 22.64 30.20 35.60 o -12 1 1 0.80 31.42 38.67 o -11 1 1 332.45 297.16 48.20 o -10 1 1 16.45 35.26 39.54 o -9 1 1 3357.93 3044.37 63.43 o -8 1 1 3.24 22.94 38.70 o -7 1 1 2750.93 3045.44 329.32 o -6 1 1 32.18 35.14 28.31 o -5 1 1 3043.72 3147.74 47.50 o -4 1 1 34.46 47.15 25.86 o -3 1 1 52.64 58.80 21.24 o -2 1 1 1491.12 1380.66 26.84 o -1 1 1 1138.91 1160.33 23.90 o 0 1 1 108.69 83.77 14.88 o 1 1 1 107.93 99.61 14.24 o 2 1 1 2821.01 2767.65 36.74 o 3 1 1 38645.18 37700.78 234.92 o 4 1 1 1317.75 1384.79 42.27 o 5 1 1 3085.24 3139.49 77.74 o 6 1 1 664.35 707.50 23.69 o 7 1 1 723.39 722.17 33.85 o 8 1 1 136.59 141.92 35.07 o 9 1 1 1415.98 1369.62 48.89 o 10 1 1 24.87 27.07 36.01 o 11 1 1 1070.76 1060.74 39.98 o 12 1 1 14.15 36.14 35.76 o 13 1 1 24.23 28.51 32.39 o 14 1 1 1.87 31.35 39.61 o -14 2 1 12.77 26.38 42.23 o -13 2 1 123.61 123.45 35.79 o -12 2 1 1.50 15.97 36.39 o -11 2 1 268.47 256.55 37.67 o -10 2 1 39.90 36.20 31.92 o -9 2 1 145.23 144.64 35.64 o -8 2 1 48.58 60.46 37.12 o -7 2 1 72.24 75.60 28.10 o -6 2 1 87.60 76.44 27.11 o -5 2 1 7723.11 8369.16 42.69 o -4 2 1 171.55 203.45 21.73 o -3 2 1 17861.45 17644.28 62.99 o -2 2 1 226.24 246.89 23.91 o -1 2 1 12183.44 11261.15 265.24 o 0 2 1 5229.59 5087.72 40.70 o 1 2 1 6797.29 6745.11 44.62 o 2 2 1 814.16 747.03 25.64 o 3 2 1 168.23 190.76 23.82 o 4 2 1 203.68 213.91 21.26 o 5 2 1 738.99 770.76 27.62 o 6 2 1 44.61 37.74 28.24 o 7 2 1 1893.71 1923.01 60.00 o 8 2 1 86.64 113.72 88.84 o 9 2 1 371.76 341.92 44.23 o 10 2 1 47.70 27.01 35.04 o 11 2 1 1.06 22.98 38.67 o 12 2 1 15.76 36.54 37.67 o 13 2 1 28.15 24.95 37.14 o 14 2 1 0.78 37.89 35.82 o -14 3 1 25.53 7.35 47.26 o -13 3 1 30.96 21.04 51.23 o -12 3 1 7.49 26.29 52.61 o -11 3 1 68.89 22.69 54.83 o -10 3 1 2.21 -0.78 59.73 o -9 3 1 978.95 1054.48 94.94 o -8 3 1 6.96 1.86 28.58 o -7 3 1 1452.64 1528.66 50.58 o -6 3 1 808.74 862.47 24.30 o -5 3 1 4190.33 4007.27 165.57 o -4 3 1 2175.40 2372.03 75.56 o -3 3 1 506.63 534.37 24.73 o -2 3 1 165.20 177.54 21.26 o -1 3 1 9405.69 9052.12 44.39 o 0 3 1 546.95 513.51 21.28 o 1 3 1 10019.24 10074.84 91.88 o 2 3 1 1740.11 1722.21 61.03 o 3 3 1 4187.70 4025.64 75.30 o 4 3 1 1517.40 1605.79 29.59 o 5 3 1 103.92 95.85 22.43 o 6 3 1 51.10 63.70 22.85 o 7 3 1 0.83 2.50 25.48 o 8 3 1 231.25 237.78 38.51 o 9 3 1 424.76 458.14 47.27 o 10 3 1 101.37 29.92 57.99 o 11 3 1 727.33 682.06 66.71 o 12 3 1 5.95 26.73 58.24 o 13 3 1 35.33 23.38 61.93 o -13 4 1 130.17 22.91 78.52 o -12 4 1 0.12 29.92 69.80 o -11 4 1 257.79 273.80 73.22 o -10 4 1 24.70 30.47 42.23 o -9 4 1 20.17 14.42 32.98 o -8 4 1 100.06 105.14 20.56 o -7 4 1 2.35 15.53 19.06 o -6 4 1 1.79 13.44 21.34 o -5 4 1 2075.31 2124.17 29.82 o -4 4 1 63.29 63.64 19.83 o -3 4 1 6805.10 6747.45 150.26 o -2 4 1 39.77 40.63 18.29 o -1 4 1 2486.11 2469.81 23.75 o 0 4 1 19.69 29.96 18.25 o 1 4 1 736.30 697.29 24.60 o 2 4 1 0.65 -0.89 19.69 o 3 4 1 984.45 1028.24 25.77 o 4 4 1 43.99 32.23 16.82 o 5 4 1 6709.76 6675.56 40.64 o 6 4 1 0.65 4.38 21.43 o 7 4 1 3895.51 3952.16 128.75 o 8 4 1 0.72 -3.54 28.61 o 9 4 1 407.19 468.86 46.33 o 10 4 1 4.26 5.70 37.64 o 11 4 1 0.12 2.66 62.86 o 12 4 1 1.40 3.38 67.08 o 13 4 1 30.07 2.72 69.21 o -13 5 1 13.76 3.53 79.62 o -12 5 1 12.01 6.80 70.99 o -11 5 1 68.97 73.92 50.42 o -10 5 1 91.82 77.89 29.07 o -9 5 1 1212.96 1264.27 30.30 o -8 5 1 7.49 0.52 23.08 o -7 5 1 1444.48 1405.22 51.89 o -6 5 1 0.46 -2.66 18.99 o -5 5 1 614.97 599.32 33.35 o -4 5 1 210.32 211.12 22.55 o -3 5 1 289.43 301.42 19.26 o -2 5 1 237.36 245.85 20.60 o -1 5 1 1687.20 1597.26 60.51 o 0 5 1 802.74 885.00 21.49 o 1 5 1 3237.88 3167.50 25.48 o 2 5 1 493.13 511.78 25.24 o 3 5 1 8707.69 8422.58 38.40 o 4 5 1 122.65 105.64 22.13 o 5 5 1 1208.02 1187.77 53.09 o 6 5 1 7.52 3.62 21.26 o 7 5 1 2.01 -6.98 19.32 o 8 5 1 33.13 28.58 23.88 o 9 5 1 477.01 533.31 31.74 o 10 5 1 15.77 10.72 31.63 o 11 5 1 366.92 374.39 57.02 o 12 5 1 0.27 30.79 73.21 o 13 5 1 5.20 35.42 70.90 o -13 6 1 105.83 31.79 76.62 o -12 6 1 5.98 6.02 56.11 o -11 6 1 224.76 196.02 37.84 o -10 6 1 1.74 0.33 25.74 o -9 6 1 114.05 113.77 23.91 o -8 6 1 14.93 16.36 22.30 o -7 6 1 1.85 -2.39 21.22 o -6 6 1 18.27 8.89 17.27 o -5 6 1 1189.63 1131.99 78.49 o -4 6 1 3.51 4.42 19.50 o -3 6 1 3904.55 3727.00 99.71 o -2 6 1 0.43 7.77 17.84 o -1 6 1 8913.56 9237.94 36.61 o 0 6 1 97.49 124.28 18.76 o 1 6 1 1964.25 1882.54 62.23 o 2 6 1 7.38 24.78 19.46 o 3 6 1 1094.44 1103.14 28.03 o 4 6 1 73.80 94.09 19.51 o 5 6 1 1835.63 1819.58 89.88 o 6 6 1 52.50 47.33 17.29 o 7 6 1 711.49 675.01 28.16 o 8 6 1 0.57 10.12 27.09 o 9 6 1 87.24 111.30 23.64 o 10 6 1 58.73 56.26 34.47 o 11 6 1 1.34 8.61 40.33 o 12 6 1 6.76 6.08 65.83 o 13 6 1 11.21 3.31 88.87 o -12 7 1 1.21 -7.39 49.67 o -11 7 1 51.39 44.71 26.65 o -10 7 1 45.53 33.36 26.70 o -9 7 1 806.69 816.10 25.35 o -8 7 1 0.96 -2.90 22.06 o -7 7 1 1710.98 1727.11 93.39 o -6 7 1 117.24 105.94 17.55 o -5 7 1 2441.43 2479.73 67.28 o -4 7 1 76.87 101.30 19.41 o -3 7 1 0.21 1.11 16.18 o -2 7 1 5.04 10.30 17.75 o -1 7 1 850.53 707.98 40.95 o 0 7 1 192.63 184.41 18.25 o 1 7 1 874.94 790.52 37.74 o 2 7 1 29.22 56.90 18.03 o 3 7 1 3250.65 3235.10 24.58 o 4 7 1 94.66 85.36 16.61 o 5 7 1 91.51 75.98 19.06 o 6 7 1 1.47 -4.34 20.74 o 7 7 1 111.81 105.99 23.08 o 8 7 1 8.95 8.40 24.47 o 9 7 1 84.55 61.68 22.65 o 10 7 1 16.24 0.82 28.68 o 11 7 1 256.87 232.04 32.63 o 12 7 1 8.58 10.79 44.98 o -12 8 1 0.03 -6.25 33.81 o -11 8 1 43.40 62.91 30.43 o -10 8 1 5.96 15.10 22.71 o -9 8 1 86.80 74.62 26.07 o -8 8 1 25.47 25.92 21.51 o -7 8 1 45.66 59.75 24.84 o -6 8 1 66.27 83.07 21.18 o -5 8 1 1708.95 1541.92 39.68 o -4 8 1 52.05 66.64 17.49 o -3 8 1 2027.16 2061.15 94.39 o -2 8 1 48.76 38.13 17.60 o -1 8 1 2639.99 2784.76 39.59 o 0 8 1 9.99 25.31 17.77 o 1 8 1 467.96 398.93 21.77 o 2 8 1 74.48 95.24 21.67 o 3 8 1 411.61 383.30 20.17 o 4 8 1 307.22 290.58 20.11 o 5 8 1 588.07 617.35 30.42 o 6 8 1 25.14 42.68 23.03 o 7 8 1 965.81 1000.70 30.45 o 8 8 1 15.00 18.09 19.79 o 9 8 1 232.39 219.26 26.56 o 10 8 1 3.61 2.47 26.18 o 11 8 1 9.60 15.82 31.44 o 12 8 1 0.95 20.44 47.66 o -11 9 1 15.66 33.39 28.33 o -10 9 1 3.86 18.93 25.27 o -9 9 1 167.21 143.51 25.98 o -8 9 1 19.77 16.08 29.02 o -7 9 1 492.80 516.33 23.47 o -6 9 1 66.53 75.68 22.65 o -5 9 1 1990.10 2017.37 88.07 o -4 9 1 576.74 587.18 42.92 o -3 9 1 83.65 73.47 16.13 o -2 9 1 9.65 5.51 18.94 o -1 9 1 1936.02 1916.79 64.02 o 0 9 1 302.71 319.39 18.43 o 1 9 1 1661.33 1592.25 30.59 o 2 9 1 9.30 19.18 19.03 o 3 9 1 427.67 425.16 19.96 o 4 9 1 191.97 207.44 20.15 o 5 9 1 118.15 119.94 20.98 o 6 9 1 80.58 94.70 20.46 o 7 9 1 64.80 72.02 24.41 o 8 9 1 0.04 -0.22 25.74 o 9 9 1 27.68 14.63 25.49 o 10 9 1 1.03 -12.29 28.57 o 11 9 1 211.62 221.81 29.96 o -10 10 1 3.09 -8.72 24.45 o -9 10 1 8.00 10.51 24.92 o -8 10 1 15.26 22.88 25.44 o -7 10 1 8.05 14.35 21.90 o -6 10 1 82.39 81.82 21.93 o -5 10 1 490.19 513.27 38.49 o -4 10 1 36.51 60.84 25.17 o -3 10 1 1029.29 1154.66 34.57 o -2 10 1 19.35 37.50 23.00 o -1 10 1 1123.26 1194.75 28.60 o 0 10 1 128.12 158.33 21.79 o 1 10 1 516.77 518.03 21.09 o 2 10 1 93.77 104.00 21.51 o 3 10 1 4.80 13.67 22.48 o 4 10 1 68.84 50.32 19.39 o 5 10 1 345.61 413.62 26.84 o 6 10 1 36.83 29.00 21.87 o 7 10 1 586.96 657.74 30.64 o 8 10 1 2.31 -16.75 25.58 o 9 10 1 66.66 55.56 25.14 o 10 10 1 2.07 23.96 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