#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237685.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_2237685_Fobs loop_ _publ_author_name 'Venugopala, K. N.' 'Nayak, Susanta K.' 'Odhav, Bharti' _publ_section_title ; 2-(4-Bromoanilino)-6-(4-chlorophenyl)-5-methoxycarbonyl-4-methyl-3,6-dihydropyrimidin-1-ium chloride ; _journal_coeditor_code PV2621 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o518 _journal_page_last o519 _journal_volume 69 _journal_year 2013 _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 114.181 _cell_angle_gamma 90.000 _cell_length_a 13.2691 _cell_length_b 11.0965 _cell_length_c 14.9545 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file pv2621Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3f3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.37 _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 8237.04 8294.58 180.35 o 4 0 0 14425.41 14466.45 387.46 o 6 0 0 4549.96 4045.29 168.20 o 8 0 0 7134.14 7667.65 200.96 o 10 0 0 57.98 51.90 56.27 o 12 0 0 518.90 487.08 125.15 o 14 0 0 37.54 0.00 119.14 o 1 1 0 1212.17 1204.50 41.80 o 2 1 0 13067.14 13199.29 214.81 o 3 1 0 2471.07 2545.84 54.66 o 4 1 0 1679.39 1959.39 53.02 o 5 1 0 467.49 415.30 38.58 o 6 1 0 5602.21 5055.74 130.13 o 7 1 0 83.91 126.31 43.93 o 8 1 0 2079.86 2205.74 68.74 o 9 1 0 3.00 0.00 48.34 o 10 1 0 3747.50 3760.08 181.97 o 11 1 0 22.70 51.94 54.31 o 12 1 0 1770.04 1696.97 113.97 o 13 1 0 0.06 0.00 74.48 o 14 1 0 135.94 166.45 101.62 o 0 2 0 1682.10 1403.16 93.11 o 1 2 0 467.31 512.53 24.43 o 2 2 0 635.97 668.38 38.46 o 3 2 0 675.36 727.89 35.35 o 4 2 0 7445.61 7576.93 123.18 o 5 2 0 644.41 563.23 46.53 o 6 2 0 4499.40 4790.35 92.74 o 7 2 0 349.46 363.47 34.29 o 8 2 0 123.73 107.50 33.35 o 9 2 0 445.10 482.09 41.81 o 10 2 0 54.25 0.00 49.57 o 11 2 0 101.89 114.08 53.77 o 12 2 0 120.37 61.83 58.57 o 13 2 0 396.13 518.90 108.13 o 14 2 0 88.67 113.38 66.51 o 1 3 0 7966.51 8237.92 199.31 o 2 3 0 3147.26 3474.30 131.66 o 3 3 0 8703.66 8407.06 190.73 o 4 3 0 2573.83 2626.75 67.61 o 5 3 0 4757.65 5088.90 139.61 o 6 3 0 213.64 213.28 37.44 o 7 3 0 2684.46 2660.54 84.75 o 8 3 0 66.20 92.40 43.99 o 9 3 0 192.87 164.63 59.92 o 10 3 0 36.23 30.44 49.39 o 11 3 0 248.65 138.41 60.11 o 12 3 0 836.59 689.94 70.84 o 13 3 0 54.98 0.00 63.18 o 14 3 0 91.57 127.97 68.87 o 0 4 0 7744.86 7474.85 295.35 o 1 4 0 8372.32 8630.22 334.40 o 2 4 0 69.52 88.96 27.03 o 3 4 0 11318.63 11638.06 279.98 o 4 4 0 3602.92 4208.00 103.01 o 5 4 0 10103.69 9741.19 183.42 o 6 4 0 1849.48 1814.14 65.68 o 7 4 0 878.44 904.19 83.63 o 8 4 0 286.48 258.57 47.97 o 9 4 0 7251.64 6916.96 160.73 o 10 4 0 117.36 75.42 70.36 o 11 4 0 176.36 112.49 71.82 o 12 4 0 538.33 557.43 73.22 o 13 4 0 912.82 1136.83 200.47 o 14 4 0 89.52 88.04 68.55 o 1 5 0 7768.73 7348.20 310.37 o 2 5 0 567.29 696.84 63.37 o 3 5 0 10841.17 10461.23 205.02 o 4 5 0 58.94 0.00 50.54 o 5 5 0 451.60 511.50 32.20 o 6 5 0 561.17 572.91 53.76 o 7 5 0 1387.71 1525.99 61.50 o 8 5 0 8.03 36.92 41.13 o 9 5 0 47.66 93.54 46.64 o 10 5 0 63.75 84.07 63.94 o 11 5 0 243.65 272.55 60.07 o 12 5 0 947.41 952.74 100.85 o 13 5 0 7.91 0.00 83.09 o 1 6 0 1325.23 1731.05 149.68 o 2 6 0 41.03 29.32 80.35 o 3 6 0 907.51 997.24 46.08 o 4 6 0 13.21 31.45 51.46 o 5 6 0 206.82 204.10 22.90 o 6 6 0 22.44 0.00 37.84 o 7 6 0 50.04 0.00 55.57 o 8 6 0 333.84 344.33 87.35 o 9 6 0 79.25 73.52 61.71 o 10 6 0 247.83 213.55 72.84 o 11 6 0 272.42 286.61 82.12 o 12 6 0 63.51 122.91 130.40 o 13 6 0 330.52 342.25 171.70 o 1 7 0 141.17 138.66 99.62 o 2 7 0 2424.71 2313.03 149.43 o 3 7 0 2079.92 2187.07 64.52 o 4 7 0 629.84 617.95 43.28 o 5 7 0 14.08 36.15 39.62 o 6 7 0 547.28 583.92 63.01 o 7 7 0 278.63 371.17 68.96 o 8 7 0 940.85 941.24 69.48 o 9 7 0 906.60 900.08 74.03 o 10 7 0 553.38 481.26 70.93 o 11 7 0 119.20 13.39 96.11 o 12 7 0 3.90 40.61 82.14 o 1 8 0 10.46 13.65 78.59 o 2 8 0 34.00 32.07 43.33 o 3 8 0 0.45 0.00 50.54 o 4 8 0 4305.65 4360.67 154.27 o 5 8 0 120.92 191.04 65.61 o 6 8 0 141.18 11.23 55.27 o 7 8 0 227.54 325.94 117.30 o 8 8 0 1411.71 1464.17 99.69 o 9 8 0 330.67 350.31 62.63 o 10 8 0 947.80 1006.35 105.76 o 11 8 0 117.00 72.54 70.71 o 12 8 0 616.69 584.20 86.17 o 1 9 0 127.49 127.15 40.55 o 2 9 0 3451.75 3659.25 128.99 o 3 9 0 977.87 1062.89 81.01 o 4 9 0 926.93 1019.14 87.40 o 5 9 0 266.93 244.44 71.77 o 6 9 0 1473.80 1530.83 64.66 o 7 9 0 166.25 242.79 87.55 o 8 9 0 428.78 483.88 64.24 o 9 9 0 2.26 25.66 59.66 o 10 9 0 248.92 232.41 71.11 o 11 9 0 91.48 82.02 146.29 o 1 10 0 203.60 236.78 49.56 o 2 10 0 12.39 0.00 58.57 o 3 10 0 553.74 479.23 73.96 o 4 10 0 499.92 591.43 79.21 o 5 10 0 25.82 0.00 90.11 o 6 10 0 444.21 355.24 190.73 o 7 10 0 159.59 97.69 128.15 o 8 10 0 438.28 547.88 151.20 o 9 10 0 263.89 316.73 68.83 o 10 10 0 209.23 234.84 81.28 o 1 11 0 1273.80 1077.28 80.09 o 2 11 0 3589.09 3604.77 162.69 o 3 11 0 225.56 114.90 68.69 o 4 11 0 19.82 0.00 76.19 o 5 11 0 260.81 322.40 84.94 o 6 11 0 166.97 0.00 84.85 o 7 11 0 436.30 594.60 106.88 o 8 11 0 210.85 297.47 100.76 o 1 12 0 341.33 258.81 70.08 o 2 12 0 18.86 0.00 70.58 o 3 12 0 692.60 633.75 104.12 o 4 12 0 110.40 85.60 88.10 o 5 12 0 1129.18 1252.28 113.94 o 6 12 0 124.87 18.63 92.25 o 7 12 0 17.65 62.00 96.09 o 2 13 0 197.39 257.30 90.11 o 3 13 0 408.03 425.50 99.62 o 4 13 0 9.88 240.28 106.13 o -15 0 1 327.32 412.49 142.17 o -13 0 1 48.22 0.00 108.63 o -11 0 1 1680.12 1758.34 96.86 o -9 0 1 950.31 942.59 71.48 o -7 0 1 268.52 251.45 50.53 o -5 0 1 4342.57 4160.61 116.98 o -3 0 1 78.17 94.01 34.86 o -1 0 1 854.76 875.04 41.05 o 1 0 1 4747.26 5043.77 113.09 o 3 0 1 17428.40 19184.23 405.47 o 5 0 1 167.16 157.63 41.75 o 7 0 1 24065.16 22985.49 500.67 o 9 0 1 476.26 594.47 67.75 o 11 0 1 1479.79 1425.91 164.19 o 13 0 1 775.13 887.05 149.18 o -15 1 1 21.20 57.64 100.12 o -14 1 1 8.38 79.26 79.46 o -13 1 1 104.73 42.05 58.27 o -12 1 1 0.60 0.00 55.27 o -11 1 1 715.05 781.42 65.10 o -10 1 1 613.51 578.56 48.50 o -9 1 1 2379.38 2187.01 69.82 o -8 1 1 693.04 757.89 44.54 o -7 1 1 1844.65 1874.05 59.70 o -6 1 1 2802.40 2833.17 68.11 o -5 1 1 17872.98 17436.77 266.35 o -4 1 1 3575.11 3592.12 98.84 o -3 1 1 11094.14 11444.40 267.37 o -2 1 1 8832.60 8874.62 153.28 o -1 1 1 16387.04 16122.71 210.66 o 0 1 1 663.85 658.04 23.91 o 1 1 1 2652.82 2600.22 50.30 o 2 1 1 652.55 788.74 38.51 o 3 1 1 1590.16 1805.47 67.56 o 4 1 1 9.00 12.20 26.75 o 5 1 1 2179.81 2088.41 59.32 o 6 1 1 47.59 51.81 36.05 o 7 1 1 1680.94 1864.36 70.74 o 8 1 1 730.24 665.21 65.90 o 9 1 1 418.68 460.93 44.71 o 10 1 1 216.98 222.51 42.83 o 11 1 1 442.51 439.66 60.76 o 12 1 1 105.24 161.57 110.00 o 13 1 1 1045.01 1076.15 109.70 o 14 1 1 88.59 221.95 183.72 o -15 2 1 1022.89 1200.27 178.46 o -14 2 1 25.93 0.00 63.64 o -13 2 1 9.04 0.00 55.66 o -12 2 1 364.05 241.80 60.74 o -11 2 1 361.15 460.53 61.98 o -10 2 1 39.27 65.11 49.89 o -9 2 1 320.77 286.13 39.25 o -8 2 1 351.18 311.31 37.93 o -7 2 1 149.39 148.11 31.26 o -6 2 1 3683.52 3609.02 76.23 o -5 2 1 52.39 62.67 27.38 o -4 2 1 419.03 379.95 26.97 o -3 2 1 26163.09 26343.44 444.78 o -2 2 1 6104.37 6355.48 111.45 o 0 2 1 901.49 1016.47 32.37 o 1 2 1 4716.48 4773.12 99.32 o 2 2 1 18646.57 18699.62 393.26 o 3 2 1 10915.18 11265.62 314.85 o 4 2 1 52.56 26.35 21.63 o 5 2 1 1309.06 1269.52 42.26 o 6 2 1 1645.67 1700.86 52.79 o 7 2 1 2273.79 2272.99 64.83 o 8 2 1 94.21 185.46 57.95 o 9 2 1 654.77 652.39 60.74 o 10 2 1 364.07 263.97 54.51 o 11 2 1 3071.25 3071.49 114.35 o 12 2 1 3.85 0.00 60.18 o 13 2 1 25.08 52.36 63.26 o 14 2 1 8.44 48.23 87.63 o -14 3 1 51.61 84.02 64.62 o -13 3 1 29.97 11.79 80.76 o -12 3 1 1051.38 1016.32 80.16 o -11 3 1 1059.85 1015.66 74.05 o -10 3 1 361.02 333.29 56.02 o -9 3 1 3209.37 2974.65 96.33 o -8 3 1 151.44 190.89 62.40 o -7 3 1 1298.05 1307.82 59.73 o -6 3 1 934.12 949.49 48.39 o -5 3 1 13284.44 13483.35 243.20 o -4 3 1 5391.63 5380.42 108.52 o -3 3 1 408.13 394.57 32.90 o -1 3 1 3236.20 3109.68 168.70 o 0 3 1 7258.88 7344.95 125.45 o 1 3 1 525.51 496.40 49.75 o 2 3 1 1278.10 1371.81 73.59 o 3 3 1 28.02 8.80 15.15 o 4 3 1 5309.33 5251.12 110.18 o 5 3 1 640.77 870.37 98.48 o 6 3 1 3536.57 3587.97 94.93 o 7 3 1 780.08 889.48 56.22 o 8 3 1 2210.90 2081.64 81.80 o 9 3 1 676.38 692.24 60.78 o 10 3 1 357.55 323.14 59.81 o 11 3 1 19.62 22.04 56.65 o 12 3 1 619.10 630.32 73.37 o 13 3 1 204.84 277.31 71.81 o 14 3 1 92.37 128.17 72.13 o -14 4 1 7.46 0.00 64.72 o -13 4 1 92.57 17.21 64.03 o -12 4 1 33.43 111.43 60.12 o -11 4 1 2.19 41.27 52.33 o -10 4 1 1353.83 1343.68 73.14 o -9 4 1 53.07 42.61 55.71 o -8 4 1 628.30 701.26 53.82 o -7 4 1 2.38 13.06 36.49 o -6 4 1 5795.42 5722.58 123.21 o -5 4 1 740.28 862.29 45.14 o -4 4 1 27.89 39.81 22.45 o -3 4 1 851.77 949.12 69.58 o -2 4 1 28689.47 26289.14 891.06 o -1 4 1 3413.83 3065.63 169.70 o 0 4 1 40.54 12.46 36.19 o 1 4 1 2344.46 2331.04 65.08 o 2 4 1 3286.39 3013.11 99.83 o 3 4 1 2308.94 2735.27 105.88 o 4 4 1 3745.48 4062.72 157.14 o 5 4 1 6907.71 7173.17 143.94 o 6 4 1 3277.86 3242.51 88.29 o 7 4 1 1164.19 1175.96 59.22 o 8 4 1 841.47 842.71 67.66 o 9 4 1 324.70 270.08 60.94 o 10 4 1 1182.50 1196.72 76.98 o 11 4 1 3.54 40.69 56.91 o 12 4 1 391.53 320.90 67.93 o 13 4 1 11.14 53.89 66.01 o -14 5 1 47.71 48.24 87.57 o -13 5 1 128.06 42.95 87.60 o -12 5 1 1087.44 916.26 98.09 o -11 5 1 295.14 212.74 57.07 o -10 5 1 1557.84 1593.44 117.51 o -9 5 1 837.63 906.11 59.40 o -8 5 1 2576.20 2648.93 85.43 o -7 5 1 14.70 93.24 35.97 o -6 5 1 96.10 104.41 39.01 o -5 5 1 1332.22 1336.14 65.33 o -4 5 1 8702.55 8695.35 192.54 o -3 5 1 508.55 604.39 76.26 o -1 5 1 74.67 182.22 92.61 o 0 5 1 6358.26 6126.26 265.31 o 1 5 1 728.83 761.23 38.21 o 2 5 1 734.99 831.50 60.18 o 3 5 1 3810.30 4018.16 101.25 o 4 5 1 5770.17 5386.36 163.94 o 5 5 1 425.26 497.75 59.32 o 6 5 1 1919.43 1931.18 83.23 o 7 5 1 89.32 58.56 39.14 o 8 5 1 3812.70 3686.30 105.35 o 9 5 1 168.96 162.93 55.39 o 10 5 1 1246.35 1387.10 77.76 o 11 5 1 3.29 0.00 53.72 o 12 5 1 369.08 399.44 90.28 o 13 5 1 178.07 193.50 175.21 o -13 6 1 0.63 83.22 87.10 o -12 6 1 1420.62 1497.87 112.46 o -11 6 1 987.26 782.64 100.37 o -10 6 1 36.36 174.05 76.34 o -9 6 1 499.46 546.69 88.86 o -8 6 1 2421.25 2349.95 115.39 o -7 6 1 2972.52 3058.55 110.12 o -6 6 1 3165.47 3171.01 167.70 o -5 6 1 225.54 231.34 24.97 o -4 6 1 1222.77 1287.12 87.88 o -3 6 1 3234.92 3441.78 114.34 o -2 6 1 3165.11 2816.84 187.72 o -1 6 1 938.17 1178.40 127.15 o 0 6 1 95.06 0.00 84.60 o 1 6 1 671.69 808.91 50.65 o 2 6 1 3340.27 3156.19 84.08 o 3 6 1 788.83 918.42 58.92 o 4 6 1 94.58 174.79 41.00 o 5 6 1 15.15 15.01 20.45 o 6 6 1 568.72 584.55 58.37 o 7 6 1 82.37 45.65 47.48 o 8 6 1 224.32 213.80 54.85 o 9 6 1 736.15 746.41 79.97 o 10 6 1 1460.55 1378.16 99.23 o 11 6 1 124.47 117.75 75.26 o 12 6 1 5.74 16.80 80.59 o 13 6 1 51.95 48.97 87.27 o -13 7 1 234.60 285.00 89.83 o -12 7 1 216.83 224.56 84.11 o -11 7 1 397.46 345.19 93.36 o -10 7 1 226.22 266.52 73.97 o -9 7 1 255.86 123.71 67.08 o -8 7 1 13.12 17.19 56.75 o -7 7 1 67.94 160.87 48.65 o -6 7 1 1136.98 1192.56 61.35 o -5 7 1 1200.28 1244.66 52.92 o -4 7 1 66.13 74.82 53.69 o -3 7 1 54.87 7.51 45.69 o -2 7 1 4207.82 4009.25 236.28 o -1 7 1 4492.78 4299.09 238.78 o 1 7 1 1658.77 1647.10 72.81 o 2 7 1 83.54 84.72 39.62 o 3 7 1 4556.22 4587.68 112.88 o 4 7 1 56.42 43.96 37.83 o 5 7 1 3420.47 3339.83 102.83 o 6 7 1 130.71 203.35 36.40 o 7 7 1 1051.12 1133.67 66.92 o 8 7 1 18.88 47.75 52.31 o 9 7 1 548.55 773.38 98.16 o 10 7 1 423.15 347.09 71.36 o 11 7 1 0.57 67.00 69.38 o 12 7 1 0.94 0.00 74.11 o -12 8 1 8.86 89.47 75.13 o -11 8 1 935.43 874.07 96.88 o -10 8 1 0.86 8.87 60.56 o -9 8 1 104.64 10.99 66.91 o -8 8 1 815.51 896.46 68.63 o -7 8 1 4139.56 4090.60 183.77 o -6 8 1 28.57 67.35 73.22 o -5 8 1 688.19 672.73 105.63 o -4 8 1 665.62 667.15 68.59 o -3 8 1 4468.85 4321.17 141.35 o -2 8 1 1034.07 935.61 143.67 o -1 8 1 3234.03 3191.28 221.76 o 0 8 1 242.01 269.32 34.54 o 1 8 1 1116.93 1094.30 71.08 o 2 8 1 113.32 142.66 54.07 o 3 8 1 5592.73 5249.33 169.69 o 4 8 1 71.76 75.17 84.35 o 5 8 1 651.74 613.50 80.66 o 6 8 1 191.18 144.00 64.50 o 7 8 1 679.17 817.12 63.24 o 8 8 1 324.98 295.92 59.76 o 9 8 1 483.75 446.74 155.93 o 10 8 1 170.91 152.68 69.24 o 11 8 1 337.72 433.94 80.38 o -11 9 1 48.37 33.51 71.21 o -10 9 1 3.19 59.22 65.24 o -9 9 1 575.55 468.08 68.49 o -8 9 1 1.33 0.00 61.70 o -7 9 1 1372.15 1406.41 87.13 o -6 9 1 171.99 173.67 43.07 o -5 9 1 1283.83 1275.48 94.22 o -4 9 1 13.62 48.09 91.86 o -3 9 1 1288.31 1380.84 192.23 o -2 9 1 453.68 542.56 50.27 o 0 9 1 269.52 315.87 43.05 o 1 9 1 4478.22 4330.13 162.69 o 2 9 1 88.72 100.01 64.58 o 3 9 1 1835.17 1961.66 106.32 o 4 9 1 718.67 710.27 92.11 o 5 9 1 3105.23 3082.22 144.27 o 6 9 1 946.10 964.36 100.73 o 7 9 1 280.50 269.06 68.96 o 8 9 1 3.28 0.00 55.78 o 9 9 1 2097.94 2156.64 101.74 o 10 9 1 493.28 494.74 77.78 o -10 10 1 73.09 87.34 69.97 o -9 10 1 16.69 0.00 60.76 o -8 10 1 6.42 7.75 55.80 o -7 10 1 1826.52 1885.51 109.68 o -6 10 1 128.03 29.73 76.93 o -5 10 1 100.45 79.80 71.41 o -4 10 1 198.55 236.32 70.33 o -3 10 1 1802.34 1866.72 101.69 o -2 10 1 1410.32 1409.05 80.05 o -1 10 1 389.62 427.51 39.05 o 0 10 1 3023.27 2914.45 118.64 o 1 10 1 599.98 714.35 76.09 o 2 10 1 55.37 130.15 71.58 o 3 10 1 63.86 13.88 137.16 o 4 10 1 289.79 292.23 80.06 o 5 10 1 112.46 56.58 77.93 o 6 10 1 430.54 417.36 114.39 o 7 10 1 305.77 484.22 138.66 o 8 10 1 310.57 264.17 103.80 o 9 10 1 9.97 59.44 66.08 o -9 11 1 50.91 75.38 66.11 o -8 11 1 256.19 191.75 215.76 o -7 11 1 140.86 145.17 90.28 o -6 11 1 63.45 102.00 110.38 o -5 11 1 717.40 786.18 262.56 o -4 11 1 572.00 446.64 96.86 o -3 11 1 319.19 236.42 68.01 o -2 11 1 211.55 227.27 62.57 o 0 11 1 365.45 421.50 64.58 o 1 11 1 7.07 0.00 62.07 o 2 11 1 17.42 0.00 69.08 o 3 11 1 116.23 194.73 84.60 o 4 11 1 131.95 98.90 80.93 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