#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:57:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181128 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/07/2220743.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_2220743_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Clinch, Keith' _publ_section_title ; 3-Benzoyl-5-chlorouracil ; _journal_coeditor_code CI2757 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o342 _journal_volume 65 _journal_year 2009 _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 113.169 _cell_angle_gamma 90.000 _cell_length_a 21.9357 _cell_length_b 5.4020 _cell_length_c 19.9642 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7328 _cod_data_source_file ci2757Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cksn in C2/c match coords with SEVQUG but inside cell' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.78 _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 4043.68 3968.75 42.59 o 6 0 0 9137.10 9454.91 97.64 o 8 0 0 7768.07 8192.53 95.20 o 10 0 0 2266.95 2489.91 35.49 o 12 0 0 0.67 1.71 5.87 o 14 0 0 3585.36 3606.27 50.22 o 16 0 0 5937.47 5863.90 75.95 o 18 0 0 376.57 409.06 29.06 o 20 0 0 61.10 54.48 27.57 o 22 0 0 107.63 115.45 27.08 o 24 0 0 1474.17 1554.08 80.71 o 26 0 0 4.71 41.97 28.79 o 1 1 0 5810.13 5244.77 40.64 o 3 1 0 13239.86 13204.22 106.03 o 5 1 0 3570.71 3987.40 34.42 o 7 1 0 1284.75 1168.33 16.05 o 9 1 0 20827.38 21208.10 166.43 o 11 1 0 8115.75 8115.19 76.22 o 13 1 0 934.13 872.36 16.98 o 15 1 0 147.31 142.05 11.71 o 17 1 0 376.75 376.34 15.56 o 19 1 0 6239.07 5910.08 79.60 o 21 1 0 1397.62 1399.82 36.48 o 23 1 0 16.69 11.21 17.47 o 25 1 0 91.33 102.76 20.85 o 27 1 0 797.47 860.81 41.35 o 0 2 0 23645.67 22482.12 272.25 o 2 2 0 15613.69 14534.97 135.43 o 4 2 0 3291.82 3099.80 29.91 o 6 2 0 6478.89 6611.72 64.86 o 8 2 0 614.58 587.15 14.83 o 10 2 0 2342.01 2410.55 40.66 o 12 2 0 10.07 3.16 9.30 o 14 2 0 534.39 544.19 17.48 o 16 2 0 110.98 72.45 13.26 o 18 2 0 2637.11 2367.38 41.61 o 20 2 0 999.62 959.58 28.80 o 22 2 0 359.02 366.38 21.86 o 24 2 0 591.02 640.04 29.57 o 26 2 0 374.42 441.29 26.27 o 1 3 0 907.26 1011.50 40.47 o 3 3 0 18.03 35.18 8.34 o 5 3 0 25.68 6.92 7.30 o 7 3 0 166.58 131.40 15.14 o 9 3 0 634.57 682.29 22.14 o 11 3 0 2885.97 2782.12 43.47 o 13 3 0 57.78 73.80 18.80 o 15 3 0 845.37 747.85 24.51 o 17 3 0 0.13 1.37 17.32 o 19 3 0 1.14 -8.34 19.41 o 21 3 0 638.34 583.35 24.32 o 23 3 0 521.27 612.50 26.36 o 25 3 0 209.96 232.86 34.90 o 0 4 0 910.71 946.05 27.39 o 2 4 0 1276.71 1232.49 22.51 o 4 4 0 1536.32 1474.75 26.09 o 6 4 0 422.12 466.11 16.83 o 8 4 0 477.61 586.49 19.93 o 10 4 0 371.00 409.67 15.42 o 12 4 0 111.32 139.97 12.47 o 14 4 0 768.02 780.58 29.31 o 16 4 0 401.56 367.45 25.59 o 18 4 0 205.84 182.49 23.99 o 20 4 0 273.67 241.50 38.32 o 22 4 0 246.29 295.27 29.54 o 1 5 0 45.89 41.87 18.48 o 3 5 0 198.57 196.49 23.10 o 5 5 0 188.79 175.50 23.04 o 7 5 0 3754.36 3559.71 57.13 o 9 5 0 207.45 337.34 45.74 o 11 5 0 45.91 53.22 18.70 o 13 5 0 62.14 88.32 18.02 o 15 5 0 15.41 21.92 28.86 o 17 5 0 0.01 -22.94 22.94 o 19 5 0 102.05 42.31 30.33 o 0 6 0 390.72 429.70 38.36 o 2 6 0 613.03 690.94 37.15 o 4 6 0 3173.74 3378.38 90.94 o 6 6 0 59.88 3.07 21.73 o 8 6 0 89.05 62.39 30.13 o 10 6 0 39.29 3.55 24.28 o 12 6 0 294.17 231.40 33.14 o 14 6 0 90.20 33.14 23.81 o 1 7 0 53.93 -25.26 25.26 o 3 7 0 297.55 265.35 29.55 o 5 7 0 197.95 150.20 28.12 o 7 7 0 2.74 -28.44 28.44 o -27 1 1 180.22 243.37 24.46 o -25 1 1 51.50 103.71 20.35 o -23 1 1 119.16 142.74 19.28 o -21 1 1 359.74 383.41 21.47 o -19 1 1 2059.55 1985.24 38.18 o -17 1 1 3585.32 3582.69 51.21 o -15 1 1 758.71 736.70 15.72 o -13 1 1 70.26 114.72 7.78 o -11 1 1 15.74 -2.46 6.23 o -9 1 1 448.31 612.83 13.58 o -7 1 1 637.10 621.04 14.46 o -5 1 1 105.96 200.99 9.61 o -3 1 1 24.37 28.11 4.80 o -1 1 1 15147.19 13932.56 199.12 o 1 1 1 3084.58 2724.66 19.79 o 3 1 1 6453.49 6312.43 45.59 o 5 1 1 1329.90 1410.79 14.66 o 7 1 1 4418.79 4316.72 37.98 o 9 1 1 709.80 758.02 13.84 o 11 1 1 215.94 291.57 10.49 o 13 1 1 555.63 610.10 14.83 o 15 1 1 47.90 33.38 9.23 o 17 1 1 266.39 336.56 17.35 o 19 1 1 1909.24 1878.70 38.42 o 21 1 1 646.78 688.57 28.11 o 23 1 1 95.98 102.29 19.38 o 25 1 1 11.97 18.80 20.06 o -26 2 1 18.18 20.14 22.00 o -24 2 1 210.76 286.93 32.26 o -22 2 1 111.79 116.15 17.95 o -20 2 1 1211.74 1185.61 30.47 o -18 2 1 12.41 12.75 13.06 o -16 2 1 675.76 680.75 20.32 o -14 2 1 692.70 703.72 20.38 o -12 2 1 238.79 247.60 16.19 o -10 2 1 1506.87 1665.78 30.01 o -8 2 1 5649.34 6103.85 68.98 o -6 2 1 345.77 415.35 15.85 o -4 2 1 2728.61 2782.93 27.96 o -2 2 1 9334.05 8728.65 76.85 o 0 2 1 137.86 125.35 10.12 o 2 2 1 1426.03 1556.46 16.27 o 4 2 1 106.08 188.22 7.97 o 6 2 1 2381.13 2323.18 27.54 o 8 2 1 58.39 48.80 7.68 o 10 2 1 1132.99 1265.96 20.70 o 12 2 1 1295.70 1237.16 22.17 o 14 2 1 7.49 -5.89 13.19 o 16 2 1 127.28 93.99 13.61 o 18 2 1 16.80 34.43 15.32 o 20 2 1 73.23 114.16 17.75 o 22 2 1 1.56 13.86 17.01 o 24 2 1 2.90 -18.43 18.43 o 26 2 1 2.28 103.10 88.59 o -25 3 1 0.01 -1.44 23.88 o -23 3 1 237.61 260.10 23.79 o -21 3 1 482.59 451.14 29.07 o -19 3 1 7.01 -7.07 19.33 o -17 3 1 175.49 148.77 22.21 o -15 3 1 135.22 123.47 19.45 o -13 3 1 43.00 29.45 18.06 o -11 3 1 2050.34 2002.23 39.57 o -9 3 1 441.98 469.72 30.25 o -7 3 1 27.74 60.00 16.96 o -5 3 1 518.91 627.03 16.99 o -3 3 1 273.24 240.27 11.58 o -1 3 1 4782.35 4814.44 48.60 o 1 3 1 267.05 314.26 14.14 o 3 3 1 0.12 -0.14 12.61 o 5 3 1 271.71 298.42 11.61 o 7 3 1 650.81 594.20 15.77 o 9 3 1 3313.53 3273.69 40.99 o 11 3 1 0.10 6.42 10.56 o 13 3 1 30.20 46.49 11.38 o 15 3 1 998.22 869.47 20.45 o 17 3 1 0.92 18.71 14.87 o 19 3 1 31.67 23.99 18.52 o 21 3 1 780.29 797.61 27.71 o 23 3 1 102.48 117.65 20.16 o -22 4 1 19.14 47.86 24.19 o -20 4 1 57.43 138.00 34.73 o -18 4 1 320.88 374.16 26.55 o -16 4 1 22.97 2.10 20.06 o -14 4 1 28.39 37.29 19.66 o -12 4 1 286.93 257.62 18.86 o -10 4 1 427.50 450.01 17.46 o -8 4 1 750.73 766.15 22.57 o -6 4 1 198.82 213.42 14.00 o -4 4 1 47.36 49.21 14.57 o -2 4 1 2206.82 2160.39 29.01 o 0 4 1 612.87 598.84 15.06 o 2 4 1 719.86 826.15 34.34 o 4 4 1 48.97 53.52 10.86 o 6 4 1 797.88 826.90 24.96 o 8 4 1 993.33 1003.03 23.08 o 10 4 1 203.51 183.58 14.50 o 12 4 1 420.25 393.72 18.10 o 14 4 1 121.29 102.53 15.14 o 16 4 1 12.50 7.40 20.23 o 18 4 1 679.02 671.24 36.02 o 20 4 1 160.26 122.18 36.05 o 22 4 1 21.37 -9.74 23.65 o -19 5 1 115.74 66.61 37.31 o -17 5 1 61.53 44.87 28.02 o -15 5 1 288.72 274.81 27.79 o -13 5 1 171.06 184.34 27.77 o -11 5 1 78.88 84.39 18.83 o -9 5 1 4383.91 4229.65 87.51 o -7 5 1 121.85 178.95 20.30 o -5 5 1 1224.08 1109.74 37.08 o -3 5 1 897.32 885.05 29.15 o -1 5 1 709.03 669.29 25.91 o 1 5 1 33.39 16.40 18.16 o 3 5 1 2.26 -17.63 17.63 o 5 5 1 312.16 274.01 24.20 o 7 5 1 476.08 622.38 41.91 o 9 5 1 16.96 67.21 20.87 o 11 5 1 513.77 603.71 28.81 o 13 5 1 120.26 139.91 20.53 o 15 5 1 243.67 269.20 22.09 o 17 5 1 15.56 21.92 24.49 o 19 5 1 80.46 28.25 30.17 o -16 6 1 107.69 27.05 48.33 o -14 6 1 0.69 -27.14 27.14 o -12 6 1 419.79 458.17 36.80 o -10 6 1 311.72 291.42 28.30 o -8 6 1 75.05 56.27 25.05 o -6 6 1 53.06 61.37 22.52 o -4 6 1 635.59 785.90 34.94 o -2 6 1 13.45 9.61 21.57 o 0 6 1 568.10 643.01 29.52 o 2 6 1 953.00 1023.90 38.35 o 4 6 1 491.93 617.67 34.17 o 6 6 1 186.68 145.76 23.65 o 8 6 1 4.07 -26.64 26.64 o 10 6 1 4.33 1.93 24.18 o 12 6 1 11.62 -24.11 24.11 o 14 6 1 244.12 281.94 27.46 o -9 7 1 695.95 666.43 99.97 o -7 7 1 484.08 474.55 32.69 o -5 7 1 1.33 -7.34 26.12 o -3 7 1 1.87 32.36 26.30 o -1 7 1 44.84 -20.45 25.63 o 1 7 1 33.37 -12.54 26.18 o 3 7 1 186.16 190.68 28.57 o 5 7 1 15.53 -3.66 25.93 o 7 7 1 332.36 328.98 30.33 o -28 0 2 71.58 72.62 30.92 o -26 0 2 341.31 314.36 40.24 o -24 0 2 0.91 16.42 29.09 o -22 0 2 1532.72 1578.09 110.91 o -20 0 2 38.57 5.74 22.11 o -18 0 2 3478.37 3518.52 64.06 o -16 0 2 3205.15 3470.82 44.81 o -14 0 2 13441.00 14959.98 216.52 o -12 0 2 12075.12 14185.07 155.88 o -10 0 2 5687.17 6837.23 86.30 o -8 0 2 190.62 161.33 7.43 o -6 0 2 2300.66 2732.05 33.08 o -4 0 2 3054.37 3583.89 41.11 o 2 0 2 26873.06 26736.04 301.30 o 4 0 2 59824.38 61125.53 686.72 o 6 0 2 7107.28 7597.09 95.34 o 8 0 2 390.37 332.02 16.90 o 10 0 2 14127.94 14975.59 204.46 o 12 0 2 969.93 976.13 24.11 o 14 0 2 2939.21 2789.62 50.81 o 16 0 2 1442.89 1338.50 51.15 o 18 0 2 2037.79 1876.51 55.84 o 20 0 2 1162.62 1138.84 45.39 o 22 0 2 292.79 242.41 34.25 o 24 0 2 1206.22 1135.52 93.96 o 26 0 2 692.02 754.46 46.10 o -27 1 2 1173.07 1183.62 40.50 o -25 1 2 138.81 137.38 20.37 o -23 1 2 247.85 297.71 21.32 o -21 1 2 303.53 284.31 19.85 o -19 1 2 808.25 785.31 22.11 o -17 1 2 1112.74 1167.06 19.63 o -15 1 2 447.73 534.44 13.64 o -13 1 2 6.95 -5.50 6.72 o -11 1 2 127.91 158.30 7.62 o -9 1 2 1536.87 1935.53 22.92 o -7 1 2 24745.65 26716.78 238.01 o -5 1 2 15037.46 16043.81 124.95 o -3 1 2 413.65 476.13 8.71 o -1 1 2 5340.63 5170.13 34.29 o 1 1 2 3584.20 3429.13 24.67 o 3 1 2 51819.60 50667.96 388.22 o 5 1 2 38068.61 39053.55 326.72 o 7 1 2 247.02 233.70 7.34 o 9 1 2 7441.94 8035.07 75.45 o 11 1 2 3509.10 3356.10 36.60 o 13 1 2 4493.18 4206.67 54.91 o 15 1 2 1817.44 1719.66 27.86 o 17 1 2 7049.85 6951.32 104.83 o 19 1 2 1880.80 1827.93 38.53 o 21 1 2 203.05 229.40 21.00 o 23 1 2 4.26 20.07 18.75 o 25 1 2 128.86 114.22 22.33 o -26 2 2 205.43 208.60 21.89 o -24 2 2 523.66 653.99 26.31 o -22 2 2 369.47 409.32 21.44 o -20 2 2 100.26 155.06 16.90 o -18 2 2 5134.91 5058.87 58.44 o -16 2 2 10962.56 10598.28 96.74 o -14 2 2 4309.12 4128.30 53.56 o -12 2 2 70.59 42.64 13.37 o -10 2 2 5340.01 5584.73 61.74 o -8 2 2 930.78 932.54 32.24 o -6 2 2 593.18 666.16 16.86 o -4 2 2 229.39 213.66 12.98 o -2 2 2 133.40 112.30 13.06 o 0 2 2 5339.57 5138.99 44.18 o 2 2 2 2.52 8.81 5.16 o 4 2 2 1499.71 1269.10 16.52 o 6 2 2 6705.81 6409.41 63.61 o 8 2 2 2542.21 2431.17 29.55 o 10 2 2 3348.98 3363.95 38.87 o 12 2 2 797.49 808.17 19.32 o 14 2 2 800.60 803.27 22.59 o 16 2 2 914.28 870.65 26.58 o 18 2 2 533.17 516.99 26.06 o 20 2 2 868.21 826.37 28.05 o 22 2 2 45.57 67.42 18.74 o 24 2 2 8.12 16.14 19.40 o -25 3 2 147.46 144.50 26.96 o -23 3 2 53.57 46.18 22.54 o -21 3 2 26.57 -2.90 19.89 o -19 3 2 88.03 86.69 21.17 o -17 3 2 59.63 49.63 20.69 o -15 3 2 1163.91 1077.64 32.37 o -13 3 2 250.05 240.43 21.12 o -11 3 2 1310.17 1401.93 32.05 o -9 3 2 4745.08 4693.67 61.59 o -7 3 2 11370.29 11521.74 116.24 o -5 3 2 782.70 717.29 17.61 o -3 3 2 2291.98 2139.45 26.55 o -1 3 2 172.48 180.66 29.66 o 1 3 2 31.52 15.95 6.97 o 3 3 2 779.86 933.32 15.25 o 5 3 2 524.98 532.82 14.28 o 7 3 2 581.00 545.59 15.16 o 9 3 2 1136.04 1114.81 21.75 o 11 3 2 688.65 704.49 19.00 o 13 3 2 520.32 523.74 16.81 o 15 3 2 179.17 193.71 16.05 o 17 3 2 1395.10 1293.13 32.63 o 19 3 2 128.41 114.47 27.14 o 21 3 2 322.95 367.33 22.58 o 23 3 2 62.08 47.99 19.39 o -22 4 2 111.16 151.78 28.94 o -20 4 2 1904.70 1926.11 49.32 o -18 4 2 1967.12 1898.16 50.25 o -16 4 2 703.01 814.27 35.33 o -14 4 2 636.34 608.23 27.18 o -12 4 2 466.31 387.35 23.25 o -10 4 2 1300.77 1269.85 26.36 o -8 4 2 1131.79 1147.32 26.59 o -6 4 2 29.23 39.49 14.12 o -4 4 2 280.76 289.47 14.23 o -2 4 2 4.47 49.57 17.58 o 0 4 2 932.09 875.15 18.53 o 2 4 2 3205.63 3155.28 36.88 o 4 4 2 150.12 159.64 13.94 o 6 4 2 627.29 716.02 20.11 o 8 4 2 1619.19 1727.94 33.41 o 10 4 2 110.25 77.22 14.71 o 12 4 2 55.47 35.15 14.49 o 14 4 2 90.83 100.22 15.67 o 16 4 2 28.75 30.25 15.32 o 18 4 2 650.57 609.23 29.93 o 20 4 2 74.01 103.31 27.90 o 22 4 2 29.16 33.97 22.16 o -19 5 2 464.43 410.58 60.92 o -17 5 2 241.47 112.58 27.19 o -15 5 2 127.22 87.24 32.39 o -13 5 2 2.40 -2.82 25.92 o -11 5 2 262.44 295.18 21.29 o -9 5 2 266.12 442.79 24.14 o -7 5 2 1195.66 1200.97 40.34 o -5 5 2 851.57 895.48 39.25 o -3 5 2 1106.44 1096.51 32.37 o -1 5 2 99.25 142.80 23.63 o 1 5 2 339.09 381.28 29.42 o 3 5 2 71.59 63.10 19.00 o 5 5 2 1.46 -19.87 19.87 o 7 5 2 90.40 72.26 21.63 o 9 5 2 3051.42 2928.86 56.51 o 11 5 2 2787.75 2521.39 48.83 o 13 5 2 298.06 279.26 19.95 o 15 5 2 77.96 68.68 27.28 o 17 5 2 227.65 206.95 22.79 o 19 5 2 22.34 -28.82 28.82 o -16 6 2 135.44 -1.29 39.89 o -14 6 2 330.82 329.65 47.04 o -12 6 2 7.69 -28.34 28.34 o -10 6 2 1299.60 1118.20 40.72 o -8 6 2 246.41 233.74 27.71 o -6 6 2 759.24 795.78 31.61 o -4 6 2 46.61 79.72 27.45 o -2 6 2 42.90 5.91 21.49 o 0 6 2 901.23 942.75 32.99 o 2 6 2 410.82 441.00 27.11 o 4 6 2 0.18 -8.42 21.14 o 6 6 2 1086.72 1037.68 35.32 o 8 6 2 60.73 78.05 25.48 o 10 6 2 0.85 -3.59 28.93 o 12 6 2 162.51 142.25 27.31 o 14 6 2 16.89 46.66 39.92 o -9 7 2 207.25 198.73 55.19 o -7 7 2 67.76 23.51 27.79 o -5 7 2 394.41 412.45 31.54 o -3 7 2 48.99 -14.16 32.79 o -1 7 2 0.02 -25.86 25.86 o 1 7 2 87.03 34.51 26.58 o 3 7 2 23.45 -25.12 25.12 o 5 7 2 259.66 173.80 28.49 o 7 7 2 733.22 739.53 35.24 o -27 1 3 148.74 195.59 22.49 o -25 1 3 535.04 638.24 26.75 o -23 1 3 6.17 -8.34 16.42 o -21 1 3 72.60 66.99 14.46 o -19 1 3 0.97 1.47 11.00 o -17 1 3 4198.74 4178.18 39.50 o -15 1 3 728.27 757.09 14.88 o -13 1 3 583.29 670.75 12.63 o -11 1 3 0.75 -5.98 5.98 o -9 1 3 504.20 592.92 12.17 o -7 1 3 4604.23 4900.19 45.42 o -5 1 3 124.05 120.13 6.66 o -3 1 3 2410.76 2607.88 21.08 o -1 1 3 10900.05 10184.54 64.49 o 1 1 3 43644.80 42169.05 282.15 o 3 1 3 4384.93 4439.32 34.24 o 5 1 3 854.71 863.35 12.96 o 7 1 3 9479.85 10276.98 84.85 o 9 1 3 410.19 425.49 10.49 o 11 1 3 722.07 735.40 16.08 o 13 1 3 69.95 64.04 11.13 o 15 1 3 320.35 332.10 17.48 o 17 1 3 1350.68 1162.25 36.86 o 19 1 3 700.43 732.31 26.66 o 21 1 3 50.34 56.66 18.58 o 23 1 3 380.16 393.07 25.26 o 25 1 3 1.09 26.07 20.91 o -26 2 3 73.45 86.81 19.68 o -24 2 3 1.10 31.86 17.00 o -22 2 3 130.62 134.73 17.44 o -20 2 3 64.69 73.10 15.45 o -18 2 3 2941.84 2903.72 32.64 o -16 2 3 5448.18 5499.39 60.53 o -14 2 3 621.34 669.94 16.64 o -12 2 3 2866.97 2853.18 36.00 o -10 2 3 684.40 837.83 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