#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208094.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_2208094_Fobs loop_ _publ_author_name 'Qu, Jian-Qiang' 'Jia, Xiao-Fei' 'Cui, Jian-Zhong' 'Zhang, Hong' 'Wang, Liu-Fang' _publ_section_title ; 5-Fluorouracil-1-propionic acid ; _journal_coeditor_code IS6171 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o586 _journal_page_last o588 _journal_volume 62 _journal_year 2006 _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 128.673 _cell_angle_gamma 90.000 _cell_length_a 20.2786 _cell_length_b 8.1368 _cell_length_c 13.2219 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7978 _[local]_cod_data_source_file is6171Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51201C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.55 _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 3528.93 3562.35 75.11 o 4 0 0 19956.50 18853.30 382.23 o 6 0 0 1.18 8.80 2.86 o 8 0 0 43.41 25.84 4.31 o 10 0 0 1524.80 1628.68 29.92 o 12 0 0 1954.18 1964.69 38.20 o 14 0 0 520.03 530.28 18.59 o 16 0 0 77.34 85.85 18.08 o 18 0 0 28.37 28.45 17.58 o 1 1 0 5899.15 6577.27 94.90 o 3 1 0 13726.52 12968.44 199.37 o 5 1 0 1105.78 1004.60 13.77 o 7 1 0 4901.43 4734.54 54.69 o 9 1 0 9.76 20.70 2.86 o 11 1 0 81.15 88.28 6.95 o 13 1 0 375.16 440.91 16.22 o 15 1 0 519.64 543.42 46.59 o 17 1 0 1.30 -0.07 8.38 o 19 1 0 204.28 241.94 21.68 o 0 2 0 1629.69 1598.81 31.67 o 2 2 0 2887.90 3541.21 37.19 o 4 2 0 6671.23 7521.16 94.90 o 6 2 0 190.36 212.93 5.35 o 8 2 0 7944.99 9088.23 113.62 o 10 2 0 139.29 188.01 7.10 o 12 2 0 123.86 136.99 8.52 o 14 2 0 2427.19 2308.82 114.05 o 16 2 0 0.09 -9.03 9.03 o 18 2 0 268.29 293.68 22.38 o 1 3 0 17671.38 18007.83 500.42 o 3 3 0 1710.62 1616.11 24.46 o 5 3 0 154.31 138.00 5.12 o 7 3 0 180.27 221.57 6.36 o 9 3 0 80.72 75.98 6.22 o 11 3 0 761.90 758.86 17.19 o 13 3 0 59.08 35.58 7.22 o 15 3 0 71.34 84.26 11.00 o 17 3 0 2.58 -9.86 9.86 o 0 4 0 1226.03 1823.76 31.83 o 2 4 0 1593.86 1804.70 22.39 o 4 4 0 1005.20 920.33 14.51 o 6 4 0 974.10 963.17 14.91 o 8 4 0 285.16 292.65 10.62 o 10 4 0 471.78 485.50 13.82 o 12 4 0 2446.03 2452.28 108.80 o 14 4 0 169.07 150.79 10.95 o 16 4 0 79.44 113.95 26.30 o 18 4 0 30.87 16.17 12.45 o 1 5 0 395.48 427.42 9.87 o 3 5 0 100.75 75.21 5.56 o 5 5 0 1265.75 1362.32 30.72 o 7 5 0 6.80 -4.19 5.00 o 9 5 0 1564.87 1540.56 27.51 o 11 5 0 151.31 142.60 22.09 o 13 5 0 0.08 -6.81 7.64 o 15 5 0 31.18 27.48 9.52 o 17 5 0 3.53 -1.75 15.62 o 0 6 0 669.31 829.87 21.01 o 2 6 0 154.64 185.43 9.99 o 4 6 0 3566.59 3649.41 60.57 o 6 6 0 112.67 99.41 11.29 o 8 6 0 1727.69 1688.00 38.60 o 10 6 0 59.94 41.28 12.53 o 12 6 0 43.61 21.87 11.98 o 14 6 0 135.02 145.89 36.04 o 1 7 0 185.49 183.55 12.11 o 3 7 0 477.87 510.86 25.80 o 5 7 0 431.92 387.44 27.18 o 7 7 0 54.95 39.31 16.37 o 9 7 0 6.43 -10.98 10.98 o 11 7 0 305.52 308.86 20.14 o 13 7 0 10.75 -12.75 14.96 o 0 8 0 104.63 131.50 21.24 o 2 8 0 9.43 3.32 16.75 o 4 8 0 762.61 728.35 26.87 o 6 8 0 12.05 -2.44 10.94 o 8 8 0 20.83 26.35 13.25 o 10 8 0 2.57 -10.08 21.49 o 12 8 0 39.44 46.42 17.23 o 1 9 0 47.94 47.31 14.39 o 3 9 0 20.05 37.43 19.85 o 5 9 0 1.73 -9.00 12.20 o 7 9 0 77.22 63.23 16.02 o 9 9 0 0.15 -12.26 22.51 o 0 10 0 68.48 53.61 24.53 o 2 10 0 321.70 358.97 37.55 o -19 1 1 1.78 -4.89 11.57 o -17 1 1 3.36 7.16 7.58 o -15 1 1 1148.71 1120.02 27.98 o -13 1 1 3182.59 3249.53 60.38 o -11 1 1 1228.84 1252.57 18.10 o -9 1 1 1312.00 1471.59 25.33 o -7 1 1 779.34 593.29 11.91 o -5 1 1 6884.53 7054.11 86.67 o -3 1 1 11.56 5.33 2.87 o -1 1 1 2091.08 2072.04 71.38 o 1 1 1 2693.40 2444.02 30.35 o 3 1 1 179.42 173.77 4.23 o 5 1 1 1167.17 1382.13 21.97 o 7 1 1 937.30 875.33 11.65 o 9 1 1 0.77 0.84 2.97 o 11 1 1 1390.49 1427.87 21.22 o 13 1 1 71.73 110.07 9.05 o 15 1 1 269.28 304.80 16.88 o 17 1 1 53.19 72.11 11.10 o -20 2 1 72.22 104.27 16.18 o -18 2 1 129.41 141.32 13.46 o -16 2 1 133.16 185.92 13.89 o -14 2 1 52.66 66.09 9.34 o -12 2 1 177.11 157.06 8.40 o -10 2 1 398.59 512.12 10.08 o -8 2 1 17001.52 17698.43 362.99 o -6 2 1 57.83 43.44 6.15 o -4 2 1 15528.81 15675.27 396.80 o -2 2 1 1942.47 1809.71 41.08 o 0 2 1 3382.18 3583.84 37.65 o 2 2 1 876.53 625.78 11.00 o 4 2 1 1077.48 1173.23 25.55 o 6 2 1 462.73 644.58 10.65 o 8 2 1 1049.47 962.31 12.91 o 10 2 1 114.11 142.52 6.91 o 12 2 1 185.44 172.50 10.31 o 14 2 1 0.29 -2.26 9.54 o 16 2 1 1.40 0.44 10.31 o 18 2 1 0.02 -12.73 12.73 o -19 3 1 121.25 130.56 24.78 o -17 3 1 1.60 -1.47 9.34 o -15 3 1 823.81 704.20 33.82 o -13 3 1 224.10 266.63 11.16 o -11 3 1 137.25 119.84 7.87 o -9 3 1 2.58 -3.59 3.59 o -7 3 1 660.11 693.98 13.76 o -5 3 1 14319.74 15439.03 369.06 o -3 3 1 13939.28 15598.97 570.34 o -1 3 1 9545.58 9946.57 244.28 o 1 3 1 163.81 125.77 4.49 o 3 3 1 2238.33 2141.59 26.32 o 5 3 1 451.53 639.82 10.73 o 7 3 1 1094.30 1080.86 42.45 o 9 3 1 381.98 320.82 13.72 o 11 3 1 392.49 356.34 12.44 o 13 3 1 210.29 215.82 18.71 o 15 3 1 207.47 226.56 31.48 o 17 3 1 14.89 -10.27 11.03 o -18 4 1 70.87 102.34 14.13 o -16 4 1 5.46 -5.07 9.34 o -14 4 1 42.40 35.78 10.94 o -12 4 1 272.47 226.35 14.07 o -10 4 1 4.04 7.17 5.34 o -8 4 1 555.89 558.03 10.85 o -6 4 1 584.61 671.11 22.28 o -4 4 1 742.40 850.54 30.72 o -2 4 1 1975.84 2119.54 81.32 o 0 4 1 296.57 320.48 7.47 o 2 4 1 4.44 2.81 2.61 o 4 4 1 1136.14 1278.00 18.47 o 6 4 1 4162.09 4155.79 79.77 o 8 4 1 20.85 23.55 5.55 o 10 4 1 41.12 33.45 6.98 o 12 4 1 20.18 19.43 8.23 o 14 4 1 38.15 30.25 12.00 o 16 4 1 46.79 29.39 11.72 o -17 5 1 120.49 134.42 14.83 o -15 5 1 89.47 79.87 18.74 o -13 5 1 953.70 765.26 39.80 o -11 5 1 1012.67 1023.99 24.87 o -9 5 1 4520.52 4455.87 60.32 o -7 5 1 5.79 1.88 4.02 o -5 5 1 722.48 714.72 25.28 o -3 5 1 1234.01 1262.29 37.27 o -1 5 1 5117.26 5291.50 83.82 o 1 5 1 9.91 43.04 9.36 o 3 5 1 435.66 385.34 10.27 o 5 5 1 3.41 -1.22 4.10 o 7 5 1 841.67 839.77 18.36 o 9 5 1 807.05 740.56 37.70 o 11 5 1 230.80 204.24 12.16 o 13 5 1 54.17 57.24 22.06 o 15 5 1 53.61 26.62 14.53 o -16 6 1 56.38 75.91 18.08 o -14 6 1 172.86 238.76 13.81 o -12 6 1 75.12 79.77 9.95 o -10 6 1 472.81 551.29 16.48 o -8 6 1 84.27 93.33 11.38 o -6 6 1 2596.45 2551.78 68.02 o -4 6 1 1437.33 1432.75 25.70 o -2 6 1 536.34 475.94 12.56 o 0 6 1 53.03 34.30 6.39 o 2 6 1 90.90 112.80 8.92 o 4 6 1 210.73 236.62 11.26 o 6 6 1 51.39 28.63 9.84 o 8 6 1 938.46 862.89 22.07 o 10 6 1 122.04 111.48 14.84 o 12 6 1 111.95 115.43 16.40 o 14 6 1 72.29 49.08 15.47 o -15 7 1 207.50 176.55 21.45 o -13 7 1 1.69 -12.67 12.67 o -11 7 1 87.98 100.16 11.72 o -9 7 1 93.76 74.81 22.00 o -7 7 1 219.22 232.58 16.02 o -5 7 1 2970.55 2662.20 74.85 o -3 7 1 0.51 -4.06 6.33 o -1 7 1 101.08 118.28 8.85 o 1 7 1 253.69 246.36 11.56 o 3 7 1 2.15 -5.95 7.30 o 5 7 1 916.33 925.25 54.75 o 7 7 1 533.83 474.50 21.36 o 9 7 1 8.75 -0.42 11.96 o 11 7 1 2.47 -1.85 17.01 o 13 7 1 33.04 42.40 17.23 o -12 8 1 106.37 162.93 39.01 o -10 8 1 209.87 216.73 22.70 o -8 8 1 36.12 31.45 12.76 o -6 8 1 29.50 20.86 11.46 o -4 8 1 317.06 283.07 14.13 o -2 8 1 135.68 150.14 14.72 o 0 8 1 11.62 10.77 10.90 o 2 8 1 4.06 1.22 15.95 o 4 8 1 0.62 -10.72 10.72 o 6 8 1 120.51 110.89 15.67 o 8 8 1 17.18 10.54 14.86 o 10 8 1 608.03 654.35 62.78 o -9 9 1 16.94 48.07 15.79 o -7 9 1 0.30 2.71 20.36 o -5 9 1 329.86 330.52 30.22 o -3 9 1 60.97 68.15 21.75 o -1 9 1 94.64 90.39 16.18 o 1 9 1 275.79 285.06 42.36 o 3 9 1 1060.50 939.58 46.53 o 5 9 1 79.00 62.09 15.36 o 7 9 1 0.36 4.68 14.67 o -4 10 1 356.03 365.03 36.92 o -2 10 1 71.47 138.71 28.70 o 0 10 1 103.44 100.38 18.91 o 2 10 1 13.32 -3.79 23.52 o -20 0 2 54.95 55.51 18.08 o -18 0 2 258.49 315.85 24.15 o -16 0 2 1753.38 1787.39 37.43 o -14 0 2 56.70 78.02 8.35 o -12 0 2 222.89 183.65 9.83 o -10 0 2 1370.81 1407.59 29.22 o -8 0 2 727.58 889.37 20.56 o -6 0 2 3050.51 3381.78 54.66 o -4 0 2 24584.09 22219.92 307.64 o -2 0 2 81.01 -6.20 6.20 o 0 0 2 5482.13 5180.54 106.84 o 2 0 2 11456.06 10795.40 218.49 o 4 0 2 3277.00 2774.37 62.34 o 6 0 2 2655.05 2652.13 84.53 o 8 0 2 967.98 1042.23 22.64 o 10 0 2 675.44 746.09 29.78 o 12 0 2 6.45 1.90 11.51 o 14 0 2 34.63 37.21 11.95 o 16 0 2 106.41 95.72 21.37 o -21 1 2 113.14 165.17 17.24 o -19 1 2 0.15 9.85 10.89 o -17 1 2 648.60 692.06 21.89 o -15 1 2 1292.71 1257.43 24.31 o -13 1 2 358.08 322.05 8.89 o -11 1 2 21.54 38.82 3.93 o -9 1 2 327.63 213.98 6.35 o -7 1 2 900.69 860.56 28.85 o -5 1 2 8461.92 8432.96 134.68 o -3 1 2 99.98 75.66 2.54 o -1 1 2 3078.12 2727.21 36.00 o 1 1 2 454.35 201.85 9.99 o 3 1 2 2127.55 2141.49 28.75 o 5 1 2 1.04 1.07 3.01 o 7 1 2 16.72 37.26 4.69 o 9 1 2 24.54 20.12 3.87 o 11 1 2 2198.24 2225.03 30.22 o 13 1 2 1396.23 1359.13 45.96 o 15 1 2 338.71 331.94 17.94 o 17 1 2 0.80 3.19 13.10 o -20 2 2 14.67 9.17 9.52 o -18 2 2 22.01 20.86 8.78 o -16 2 2 2514.93 2346.36 136.43 o -14 2 2 421.04 351.56 11.91 o -12 2 2 118.58 86.93 6.66 o -10 2 2 200.98 148.11 6.97 o -8 2 2 1070.64 1220.43 62.56 o -6 2 2 2615.78 2752.66 70.94 o -4 2 2 2436.02 2449.26 79.41 o -2 2 2 2359.79 2441.57 42.96 o 0 2 2 4739.16 4922.14 55.31 o 2 2 2 5596.77 5611.07 140.06 o 4 2 2 451.71 586.24 12.88 o 6 2 2 239.26 253.42 8.30 o 8 2 2 230.07 229.62 10.13 o 10 2 2 1187.65 1079.86 18.08 o 12 2 2 3682.44 3533.67 290.06 o 14 2 2 34.41 31.55 11.09 o 16 2 2 0.15 14.12 12.02 o -19 3 2 0.45 -5.86 10.15 o -17 3 2 191.05 149.02 16.75 o -15 3 2 68.72 74.52 12.32 o -13 3 2 45.28 50.63 6.60 o -11 3 2 157.69 141.85 9.12 o -9 3 2 152.78 267.66 17.43 o -7 3 2 2784.21 3249.68 75.72 o -5 3 2 3908.50 3893.11 177.77 o -3 3 2 1593.22 1914.90 58.55 o -1 3 2 2577.62 2845.45 41.43 o 1 3 2 1682.02 2269.63 23.63 o 3 3 2 166.01 126.42 4.68 o 5 3 2 1378.88 1582.98 28.63 o 7 3 2 675.91 574.45 15.48 o 9 3 2 0.59 -5.33 5.33 o 11 3 2 48.05 54.85 7.90 o 13 3 2 373.23 367.53 16.77 o 15 3 2 6.53 2.46 11.27 o -20 4 2 64.55 41.47 16.82 o -18 4 2 0.12 5.48 10.82 o -16 4 2 28.08 10.89 8.18 o -14 4 2 272.30 216.57 11.44 o -12 4 2 1073.75 1103.58 22.01 o -10 4 2 16.75 10.07 4.98 o -8 4 2 2503.81 2664.09 73.64 o -6 4 2 967.46 739.12 23.12 o -4 4 2 519.93 507.16 21.34 o -2 4 2 2241.51 2157.37 46.83 o 0 4 2 519.60 599.22 14.75 o 2 4 2 538.53 541.43 10.28 o 4 4 2 2002.42 2426.67 54.02 o 6 4 2 736.25 721.22 13.96 o 8 4 2 745.21 724.15 34.46 o 10 4 2 206.48 234.62 21.47 o 12 4 2 60.20 48.65 8.61 o 14 4 2 158.69 192.57 25.79 o 16 4 2 89.34 122.77 26.05 o -19 5 2 42.26 49.94 16.69 o -17 5 2 0.77 -10.60 10.60 o -15 5 2 236.51 247.66 13.10 o -13 5 2 624.93 494.09 19.93 o -11 5 2 2031.29 2032.43 68.97 o -9 5 2 668.54 620.58 20.00 o -7 5 2 6.70 7.95 4.91 o -5 5 2 276.57 316.41 11.85 o -3 5 2 3.88 2.74 3.29 o -1 5 2 527.92 493.12 10.44 o 1 5 2 107.25 97.95 7.96 o 3 5 2 37.58 25.14 7.86 o 5 5 2 49.66 44.95 5.37 o 7 5 2 2189.29 2159.61 68.99 o 9 5 2 1839.00 1798.35 81.36 o 11 5 2 0.80 6.07 11.73 o 13 5 2 0.80 -2.34 13.09 o 15 5 2 15.63 9.74 23.39 o -16 6 2 6.38 12.41 10.12 o -14 6 2 27.36 25.76 9.39 o -12 6 2 954.06 822.07 46.09 o -10 6 2 794.66 711.79 18.41 o -8 6 2 399.46 398.01 34.33 o -6 6 2 1349.69 1315.57 38.34 o -4 6 2 409.01 365.85 12.35 o -2 6 2 0.02 0.83 4.27 o 0 6 2 788.18 799.62 14.74 o 2 6 2 441.87 444.11 13.98 o 4 6 2 18.63 7.58 6.73 o 6 6 2 175.80 221.86 16.10 o 8 6 2 72.26 74.19 13.22 o 10 6 2 2.16 2.46 12.20 o 12 6 2 98.95 97.83 16.34 o -15 7 2 29.91 5.92 16.93 o -13 7 2 105.95 95.78 12.00 o -11 7 2 35.45 8.67 11.17 o -9 7 2 415.07 453.30 44.95 o -7 7 2 448.72 487.53 19.65 o -5 7 2 336.18 341.31 14.77 o -3 7 2 2.73 -5.63 5.63 o -1 7 2 0.30 -1.19 6.01 o 1 7 2 0.11 -5.25 7.06 o 3 7 2 780.88 814.81 20.73 o 5 7 2 694.52 681.90 24.30 o 7 7 2 0.03 8.04 11.97 o 9 7 2 282.41 334.89 30.41 o 11 7 2 57.17 44.08 16.56 o -12 8 2 303.99 301.66 21.75 o -10 8 2 67.46 66.34 20.80 o -8 8 2 2.32 -5.79 21.43 o -6 8 2 221.17 263.18 16.58 o -4 8 2 6.68 -6.02 7.61 o -2 8 2 22.47 24.98 13.15 o 0 8 2 153.16 104.38 24.91 o 2 8 2 958.22 886.89 22.65 o 4 8 2 48.13 81.69 14.31 o 6 8 2 66.77 84.26 15.37 o 8 8 2 870.76 936.42 61.20 o 10 8 2 1.58 -8.98 22.76 o -9 9 2 30.96 25.41 14.27 o -7 9 2 0.27 4.75 12.36 o -5 9 2 195.54 151.86 26.17 o -3 9 2 122.63 154.79 18.00 o -1 9 2 91.66 67.29 15.28 o 1 9 2 199.66 185.56 41.03 o 3 9 2 46.30 9.48 20.36 o 5 9 2 206.89 255.81 22.18 o -4 10 2 0.02 -14.16 22.89 o -2 10 2 4.17 10.12 17.12 o 0 10 2 66.07 63.70 18.89 o -21 1 3 28.36 24.09 12.66 o -19 1 3 170.17 163.76 19.91 o -17 1 3 841.40 844.44 22.40 o -15 1 3 1992.79 2120.23 55.30 o -13 1 3 77.77 52.80 4.12 o -11 1 3 1279.69 1310.40 22.05 o -9 1 3 5356.23 5083.49 54.09 o -7 1 3 5998.20 5512.86 55.40 o -5 1 3 383.49 342.23 5.11 o -3 1 3 45488.06 43547.58 496.18 o -1 1 3 2867.11 2914.91 71.42 o 1 1 3 333.06 296.33 25.22 o 3 1 3 902.22 901.36 18.81 o 5 1 3 1472.51 1677.79 25.71 o 7 1 3 258.57 260.41 9.56 o 9 1 3 680.17 665.44 14.63 o 11 1 3 1120.39 1099.17 22.95 o 13 1 3 111.92 102.22 17.45 o 15 1 3 5.10 -4.40 13.15 o -22 2 3 0.01 -4.09 12.77 o -20 2 3 3.08 15.39 9.04 o -18 2 3 131.39 137.36 10.88 o -16 2 3 131.88 151.32 12.49 o -14 2 3 632.26 661.97 24.10 o -12 2 3 233.50 254.28 9.43 o -10 2 3 2264.94 2040.30 29.39 o -8 2 3 1742.63 1951.65 48.76 o -6 2 3 6672.75 6486.59 120.05 o -4 2 3 68.93 135.21 4.80 o -2 2 3 3865.39 3769.83 46.75 o 0 2 3 1037.54 1411.65 50.77 o 2 2 3 34.28 10.49 2.55 o 4 2 3 1008.21 1068.26 28.09 o 6 2 3 3905.83 4002.30 105.23 o 8 2 3 146.65 141.28 7.14 o 10 2 3 1113.47 1171.12 36.38 o 12 2 3 23.18 17.10 9.68 o 14 2 3 30.38 26.86 12.15 o 16 2 3 19.22 17.67 14.02 o -21 3 3 39.33 44.46 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