#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181247 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/25/2232589.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_2232589_Fobs loop_ _publ_author_name '\"Ozt\"urk Y\'ild\'ir\'im, Sema' '\"Ozpozan, Nilg\"un' 'Butcher, Ray J.' _publ_section_title ; 1-Amino-5-(4-methylbenzoyl)-4-(4-methylphenyl)pyrimidin-2(1H)-one ; _journal_coeditor_code BT5701 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3309 _journal_volume 67 _journal_year 2011 _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 103.638 _cell_angle_gamma 90.000 _cell_length_a 24.1046 _cell_length_b 5.9547 _cell_length_c 23.1701 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file bt5701Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zo09 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.14 _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 2 0 0 49843.43 45614.49 622.14 o 4 0 0 10838.68 9994.72 153.87 o 6 0 0 4702.78 4808.63 97.47 o 8 0 0 265.79 286.27 39.54 o 10 0 0 2243.74 2268.96 75.08 o 12 0 0 150.84 155.44 37.28 o 16 0 0 1007.97 984.93 105.71 o 18 0 0 1713.37 1641.02 86.55 o 20 0 0 1172.92 1026.26 78.40 o 22 0 0 382.98 440.89 88.20 o 24 0 0 16.63 108.73 70.31 o 26 0 0 1870.70 2187.32 329.67 o 28 0 0 45.68 -17.35 122.90 o 1 1 0 14853.79 14622.39 185.23 o 3 1 0 1637.55 1543.17 36.84 o 5 1 0 53528.61 51756.04 550.07 o 9 1 0 300.74 319.54 26.16 o 11 1 0 1919.00 1938.41 51.82 o 13 1 0 224.56 204.04 27.87 o 15 1 0 516.91 558.20 39.98 o 17 1 0 1475.94 1512.51 66.69 o 19 1 0 419.25 453.88 49.18 o 21 1 0 17.43 -33.11 37.69 o 23 1 0 16.37 8.68 52.17 o 25 1 0 511.57 503.68 86.82 o 27 1 0 0.77 -54.73 66.40 o 0 2 0 846.36 708.22 57.15 o 2 2 0 2317.97 2343.67 63.66 o 4 2 0 945.21 1042.40 49.73 o 6 2 0 21.92 74.22 23.36 o 8 2 0 721.31 994.79 39.88 o 12 2 0 137.40 84.28 25.51 o 14 2 0 472.49 604.45 88.70 o 16 2 0 887.99 837.59 59.84 o 18 2 0 360.22 366.62 66.16 o 20 2 0 307.65 264.74 66.93 o 22 2 0 41.50 -38.36 56.04 o 24 2 0 50.25 59.01 61.46 o 26 2 0 24.04 23.07 84.07 o 28 2 0 44.41 140.52 105.95 o 1 3 0 5824.11 6560.37 131.21 o 3 3 0 3567.39 4055.03 84.03 o 5 3 0 2743.20 2989.11 71.66 o 7 3 0 0.85 25.12 27.85 o 9 3 0 51.34 22.77 27.22 o 13 3 0 68.06 43.23 37.35 o 15 3 0 154.79 171.64 42.81 o 17 3 0 1109.66 1024.15 89.45 o 19 3 0 681.06 741.53 101.85 o 21 3 0 257.84 232.89 71.99 o 23 3 0 112.20 168.10 74.47 o 25 3 0 24.35 157.92 99.44 o 0 4 0 5730.88 6282.88 597.89 o 2 4 0 373.93 351.81 85.98 o 4 4 0 76.30 188.53 41.46 o 6 4 0 332.36 448.58 42.31 o 8 4 0 74.59 62.77 50.30 o 10 4 0 1.17 -35.54 35.54 o 12 4 0 499.60 412.50 72.96 o 14 4 0 1016.40 1018.28 131.81 o 16 4 0 1.41 -53.38 53.38 o 18 4 0 170.57 132.35 67.02 o 20 4 0 217.96 147.86 74.76 o 22 4 0 194.11 174.69 78.98 o 24 4 0 17.49 -2.74 73.54 o 1 5 0 192.51 156.99 47.27 o 3 5 0 593.10 641.84 59.83 o 5 5 0 531.84 557.25 50.96 o 7 5 0 208.21 234.14 55.24 o 9 5 0 0.07 -39.14 39.14 o 11 5 0 422.63 405.22 74.94 o 13 5 0 22.48 48.06 61.06 o 15 5 0 61.92 100.94 66.84 o 17 5 0 109.25 89.86 69.71 o 19 5 0 172.31 140.94 83.32 o 21 5 0 0.78 -13.70 73.63 o 0 6 0 515.91 568.99 96.09 o 2 6 0 2069.50 2054.95 87.86 o 4 6 0 793.60 782.54 64.59 o 6 6 0 66.95 155.64 79.87 o 8 6 0 975.43 810.35 88.85 o 10 6 0 227.56 246.61 127.96 o 12 6 0 12.49 -72.59 72.59 o 14 6 0 29.78 23.00 112.78 o 16 6 0 155.52 169.88 95.52 o 1 7 0 3.00 -38.12 74.30 o 5 7 0 308.85 276.60 97.77 o 7 7 0 125.16 282.15 160.50 o 9 7 0 6.62 -69.97 127.24 o -29 1 1 445.14 585.48 130.10 o -27 1 1 71.27 50.09 66.66 o -25 1 1 18.04 76.14 67.30 o -23 1 1 174.38 98.12 52.41 o -21 1 1 22.28 -19.98 35.93 o -19 1 1 404.39 378.89 69.99 o -17 1 1 270.65 364.13 39.34 o -15 1 1 61.68 69.16 27.68 o -13 1 1 9387.02 8789.89 209.80 o -11 1 1 14487.61 14446.90 186.88 o -9 1 1 3734.43 3718.54 65.97 o -7 1 1 4357.32 3791.39 62.57 o -5 1 1 303.60 284.51 22.50 o -3 1 1 2204.46 2182.71 42.90 o -1 1 1 7818.83 7996.56 127.88 o 1 1 1 4126.76 4275.81 61.71 o 3 1 1 806.40 952.89 35.93 o 5 1 1 104205.82 96575.34 1129.99 o 7 1 1 40517.65 37249.30 462.80 o 9 1 1 6284.90 6123.58 88.99 o 11 1 1 226.94 210.24 28.56 o 13 1 1 303.67 251.21 29.17 o 15 1 1 702.01 745.37 41.39 o 17 1 1 1794.39 1838.08 106.45 o 19 1 1 0.48 55.54 37.92 o 21 1 1 1029.18 1039.00 65.68 o 23 1 1 329.88 430.03 62.60 o 25 1 1 289.41 417.05 137.20 o 27 1 1 19.51 -8.63 81.32 o -28 2 1 3.48 27.34 88.86 o -26 2 1 0.21 -79.18 79.18 o -24 2 1 31.61 22.64 61.52 o -22 2 1 102.28 170.76 65.61 o -20 2 1 41.47 -39.77 53.95 o -18 2 1 14.52 28.72 39.14 o -16 2 1 871.14 783.57 57.36 o -14 2 1 1053.47 1161.24 50.36 o -12 2 1 9006.17 8924.88 135.34 o -10 2 1 25445.67 25982.96 308.19 o -8 2 1 1393.51 1222.59 45.01 o -4 2 1 11324.36 11272.00 148.78 o -2 2 1 568.31 557.72 40.16 o 0 2 1 3989.51 3950.55 82.56 o 2 2 1 1138.07 1309.50 43.86 o 4 2 1 4262.91 3916.53 84.68 o 6 2 1 11148.72 11502.76 151.56 o 8 2 1 22529.40 23533.66 277.68 o 10 2 1 1207.69 1178.02 59.48 o 12 2 1 164.22 225.53 49.46 o 14 2 1 1261.73 1418.05 68.13 o 16 2 1 1235.32 1285.04 70.06 o 18 2 1 3.04 -38.45 38.45 o 20 2 1 0.00 -28.70 50.51 o 22 2 1 79.30 160.66 63.11 o 24 2 1 25.18 99.67 65.83 o 26 2 1 1.97 51.25 87.45 o -27 3 1 360.26 631.87 167.73 o -25 3 1 108.86 43.43 75.34 o -23 3 1 23.20 -36.38 63.34 o -21 3 1 759.22 862.90 123.64 o -19 3 1 44.62 -28.70 62.08 o -17 3 1 18.21 57.77 55.73 o -15 3 1 1761.71 1747.02 78.18 o -13 3 1 3.64 -30.45 33.10 o -11 3 1 395.46 424.32 36.57 o -9 3 1 5106.33 5215.17 101.10 o -7 3 1 2307.61 2373.86 64.69 o -5 3 1 216.51 199.03 29.72 o -3 3 1 6736.56 7160.24 154.58 o -1 3 1 3144.84 3135.60 83.56 o 3 3 1 10188.00 11255.83 237.79 o 5 3 1 44.92 23.98 25.18 o 7 3 1 11.46 1.01 25.05 o 9 3 1 293.75 344.66 34.11 o 11 3 1 35.60 45.45 35.81 o 13 3 1 542.68 614.74 54.56 o 15 3 1 756.50 818.74 61.88 o 17 3 1 590.20 706.52 87.80 o 19 3 1 93.69 -13.80 72.41 o 21 3 1 305.30 446.16 81.65 o 23 3 1 65.88 108.83 76.43 o 25 3 1 5.80 -15.74 69.42 o -24 4 1 55.48 34.13 97.95 o -22 4 1 41.70 69.84 74.01 o -20 4 1 49.15 18.14 75.50 o -18 4 1 499.44 535.51 85.39 o -16 4 1 0.78 0.87 55.61 o -14 4 1 465.29 411.97 71.44 o -12 4 1 1.31 103.71 56.32 o -10 4 1 8.71 20.21 39.55 o -8 4 1 273.39 289.02 44.08 o -6 4 1 886.73 1111.32 55.53 o -4 4 1 40.30 39.94 30.78 o -2 4 1 1222.45 1406.88 67.59 o 0 4 1 857.27 993.81 71.17 o 2 4 1 27.44 -9.60 35.48 o 4 4 1 1983.07 2236.15 101.43 o 6 4 1 433.61 501.50 46.82 o 8 4 1 61.64 91.19 35.70 o 10 4 1 3.54 -35.49 35.49 o 12 4 1 483.21 387.45 53.26 o 14 4 1 582.84 614.79 78.14 o 16 4 1 82.53 44.37 62.47 o 18 4 1 211.89 235.32 74.38 o 20 4 1 190.03 186.39 74.50 o 22 4 1 51.99 0.46 70.62 o 24 4 1 3.63 88.15 104.61 o -21 5 1 41.27 41.79 103.57 o -19 5 1 16.05 -44.36 65.88 o -17 5 1 59.80 -20.59 62.28 o -15 5 1 1868.66 1869.21 145.27 o -13 5 1 585.18 579.01 81.78 o -11 5 1 1.61 3.17 71.16 o -9 5 1 843.61 614.35 114.23 o -7 5 1 5.99 -3.46 35.86 o -5 5 1 5.95 -23.09 34.92 o -3 5 1 273.93 188.93 46.08 o -1 5 1 0.41 -10.93 40.10 o 1 5 1 878.24 899.83 78.05 o 3 5 1 591.20 691.20 68.25 o 5 5 1 38.09 41.50 36.72 o 7 5 1 788.91 717.64 64.91 o 9 5 1 3340.14 3009.81 108.33 o 11 5 1 884.22 779.33 85.20 o 13 5 1 1.03 -1.57 59.16 o 15 5 1 87.21 100.38 67.68 o 17 5 1 118.48 63.40 68.94 o 19 5 1 29.71 172.93 75.79 o 21 5 1 0.00 3.09 83.82 o -16 6 1 20.50 -81.49 81.49 o -14 6 1 56.88 -67.98 75.14 o -12 6 1 0.39 108.27 68.44 o -10 6 1 27.99 126.76 68.73 o -8 6 1 152.65 199.92 152.54 o -6 6 1 42.90 -6.15 57.79 o -4 6 1 0.07 17.59 41.89 o -2 6 1 506.15 507.51 56.01 o 0 6 1 94.24 150.29 59.96 o 2 6 1 801.55 773.89 72.69 o 4 6 1 716.69 677.73 101.49 o 6 6 1 21.13 -26.78 52.16 o 8 6 1 505.56 231.40 161.94 o 10 6 1 58.86 -2.28 76.60 o 12 6 1 0.30 -74.51 75.10 o 14 6 1 23.56 43.61 88.88 o 16 6 1 2.23 46.63 88.67 o -9 7 1 28.24 40.81 89.46 o -7 7 1 826.36 892.92 167.73 o -5 7 1 78.96 63.62 130.13 o -3 7 1 162.91 93.06 95.43 o 1 7 1 50.50 -12.56 79.73 o 3 7 1 658.86 587.04 147.48 o 5 7 1 5.20 66.13 84.41 o 7 7 1 303.30 111.02 90.48 o 9 7 1 222.05 242.92 104.29 o -28 0 2 400.54 59.28 144.59 o -26 0 2 574.85 426.55 160.50 o -24 0 2 848.81 727.64 100.62 o -22 0 2 6.31 -15.65 57.99 o -20 0 2 254.39 200.41 52.84 o -18 0 2 2934.14 3022.98 109.93 o -16 0 2 1653.48 1752.32 82.32 o -14 0 2 3522.64 3131.05 112.66 o -12 0 2 824.00 1075.45 73.01 o -10 0 2 2940.00 2690.99 96.08 o -8 0 2 10449.14 9258.59 162.77 o -6 0 2 159311.41 143623.27 1922.29 o -4 0 2 8265.82 7598.53 124.11 o -2 0 2 23694.38 22646.01 314.66 o 0 0 2 735.53 567.36 26.06 o 2 0 2 5319.37 4693.71 94.82 o 4 0 2 212.44 209.00 26.95 o 6 0 2 1692.21 1517.27 68.28 o 8 0 2 177.51 229.67 46.63 o 10 0 2 126.93 165.94 42.34 o 12 0 2 0.41 -26.60 39.06 o 14 0 2 765.89 813.66 58.76 o 16 0 2 2313.92 2182.08 98.54 o 18 0 2 567.11 491.41 60.18 o 20 0 2 16.07 38.18 56.39 o 22 0 2 1505.64 1667.30 259.54 o 24 0 2 841.40 875.96 110.14 o 26 0 2 1186.74 1218.61 131.96 o 28 0 2 97.70 66.51 141.70 o -29 1 2 222.68 202.57 107.86 o -27 1 2 25.07 22.79 94.32 o -25 1 2 66.06 122.83 69.58 o -23 1 2 16.08 -8.63 50.28 o -21 1 2 506.32 569.94 54.25 o -19 1 2 396.79 454.79 49.96 o -17 1 2 296.98 299.90 47.12 o -15 1 2 162.64 164.57 29.70 o -13 1 2 8442.87 8543.65 122.57 o -11 1 2 1528.81 1657.42 48.06 o -9 1 2 5569.25 5307.10 80.67 o -7 1 2 4773.36 4834.43 72.59 o -5 1 2 68011.07 66669.09 818.64 o -3 1 2 684.70 722.31 27.25 o -1 1 2 13146.88 12540.21 190.59 o 1 1 2 16247.77 16958.40 190.91 o 3 1 2 83.58 86.52 17.45 o 5 1 2 27085.27 24886.35 316.94 o 7 1 2 8158.43 7527.46 126.11 o 9 1 2 2522.43 2327.54 90.58 o 11 1 2 321.05 286.19 41.05 o 13 1 2 4969.50 4866.15 85.74 o 15 1 2 1193.10 1110.68 53.89 o 17 1 2 307.92 355.52 44.58 o 19 1 2 668.74 781.28 79.00 o 21 1 2 145.69 156.31 45.99 o 23 1 2 615.52 646.20 70.13 o 25 1 2 435.09 457.43 103.33 o 27 1 2 522.02 650.97 118.40 o -28 2 2 27.30 15.75 89.17 o -26 2 2 15.55 56.19 68.29 o -24 2 2 27.37 20.96 64.92 o -22 2 2 23.97 6.46 58.89 o -20 2 2 592.16 678.26 97.16 o -18 2 2 1855.26 1935.35 81.47 o -16 2 2 391.79 407.20 52.18 o -14 2 2 4542.34 4325.57 99.27 o -12 2 2 1423.06 1655.71 73.18 o -10 2 2 787.37 795.05 63.24 o -8 2 2 1246.06 1318.11 58.91 o -6 2 2 972.09 973.64 45.74 o -4 2 2 1841.10 1853.49 83.70 o -2 2 2 123.22 132.10 28.96 o 0 2 2 402.28 485.44 36.45 o 2 2 2 3912.18 4121.13 82.82 o 4 2 2 13131.42 13978.34 176.09 o 6 2 2 1334.15 1285.90 41.38 o 8 2 2 1503.19 1635.21 62.99 o 10 2 2 4463.56 4488.92 125.20 o 12 2 2 7070.19 6618.39 174.06 o 14 2 2 1899.18 2160.21 82.61 o 16 2 2 404.88 325.43 49.91 o 18 2 2 1.12 16.73 41.78 o 20 2 2 3.28 -41.43 41.43 o 22 2 2 34.22 8.82 62.60 o 24 2 2 49.39 36.35 76.39 o 26 2 2 0.54 -31.06 86.28 o -27 3 2 130.96 129.76 92.27 o -25 3 2 0.80 113.21 98.25 o -23 3 2 130.01 141.76 72.94 o -21 3 2 542.96 397.92 84.25 o -19 3 2 190.26 113.38 62.36 o -17 3 2 179.62 130.08 62.43 o -15 3 2 344.26 369.06 66.46 o -13 3 2 39.90 34.98 34.23 o -11 3 2 207.84 208.04 34.86 o -9 3 2 593.76 587.97 39.11 o -7 3 2 2612.88 2909.17 71.68 o -5 3 2 10197.69 10806.59 156.73 o -3 3 2 196.96 301.01 35.99 o -1 3 2 1742.20 2143.19 70.39 o 3 3 2 0.06 -23.90 23.90 o 5 3 2 1755.26 1722.11 66.50 o 7 3 2 335.65 311.78 31.80 o 9 3 2 2533.43 2453.66 64.84 o 11 3 2 1168.87 1291.78 78.47 o 13 3 2 525.34 671.86 56.08 o 15 3 2 416.80 582.69 57.29 o 17 3 2 50.13 65.42 43.33 o 19 3 2 193.18 184.99 82.84 o 21 3 2 156.47 138.40 70.97 o 23 3 2 30.57 -26.58 63.15 o 25 3 2 7.31 -7.49 73.02 o -24 4 2 10.23 53.79 95.36 o -22 4 2 823.68 862.18 104.16 o -20 4 2 45.20 -19.18 81.20 o -18 4 2 291.92 267.42 73.83 o -16 4 2 1.19 -50.28 54.55 o -14 4 2 17.53 49.89 54.74 o -12 4 2 199.08 352.33 80.07 o -10 4 2 1448.47 1456.33 62.33 o -8 4 2 196.88 236.82 39.30 o -6 4 2 287.63 302.11 40.78 o -4 4 2 102.34 51.12 31.91 o -2 4 2 15.20 13.31 40.99 o 0 4 2 361.17 420.89 48.55 o 2 4 2 902.13 949.05 73.07 o 4 4 2 2.87 41.82 34.03 o 6 4 2 8.89 21.53 29.87 o 8 4 2 330.49 337.45 49.47 o 10 4 2 792.32 1019.12 112.28 o 12 4 2 4.89 -27.63 39.32 o 14 4 2 1190.82 1062.34 92.44 o 16 4 2 795.60 750.16 87.94 o 18 4 2 384.74 307.19 75.33 o 20 4 2 283.76 224.64 74.94 o 22 4 2 158.29 148.51 99.96 o 24 4 2 295.04 399.54 93.22 o -21 5 2 91.13 87.03 167.95 o -19 5 2 96.97 31.44 70.33 o -17 5 2 398.01 352.52 82.06 o -15 5 2 306.02 426.60 80.92 o -13 5 2 200.21 42.13 61.87 o -11 5 2 41.02 42.09 106.28 o -9 5 2 7.18 16.98 51.64 o -7 5 2 234.09 210.20 51.09 o -5 5 2 302.11 310.42 45.99 o -3 5 2 117.61 129.59 40.10 o -1 5 2 10.41 22.39 59.47 o 1 5 2 1036.12 1049.23 103.16 o 3 5 2 315.34 412.01 54.23 o 5 5 2 318.60 348.42 46.15 o 9 5 2 1927.04 1784.21 88.67 o 11 5 2 664.56 662.07 82.04 o 13 5 2 503.75 405.14 78.79 o 15 5 2 7.40 -57.73 60.43 o 17 5 2 5.01 -6.15 75.14 o 19 5 2 163.69 128.32 89.51 o 21 5 2 56.72 54.44 89.90 o -16 6 2 525.21 407.40 93.15 o -14 6 2 304.96 349.05 82.88 o -12 6 2 88.86 84.74 71.01 o -10 6 2 0.00 -51.45 71.94 o -8 6 2 973.89 826.23 91.82 o -6 6 2 1004.41 756.26 88.61 o -4 6 2 682.73 605.82 59.64 o -2 6 2 94.58 121.32 46.44 o 0 6 2 497.49 543.43 64.84 o 2 6 2 119.24 91.09 99.77 o 4 6 2 9.44 55.54 56.74 o 6 6 2 157.95 92.61 61.25 o 8 6 2 25.57 -15.30 72.67 o 10 6 2 42.64 0.64 76.78 o 12 6 2 32.50 5.67 79.67 o 14 6 2 80.45 -75.38 81.62 o 16 6 2 0.01 -48.42 133.02 o -9 7 2 13.06 16.64 87.20 o -7 7 2 138.00 130.13 144.59 o -5 7 2 6.13 240.05 101.20 o -3 7 2 147.98 123.96 85.72 o -1 7 2 54.97 126.46 71.88 o 1 7 2 0.73 -19.03 71.55 o 3 7 2 9.49 -73.27 73.27 o 5 7 2 216.81 151.82 118.57 o 7 7 2 317.92 525.74 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