#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/15/2011530.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_2011530_Fobs loop_ _publ_author_name 'Huang, Jian' 'Li, Yi-Zhi' 'Sun, Gang-Chun' 'Dai, Rong-Bin' 'Li, Qin-Xi' 'Wang, Liu-Fang' 'Xia, Chun-Gu' _publ_section_title ; Tetraaqua(5-fluorouracil-1-acetato-O)copper(II) tetrahydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e489 _journal_page_last e490 _journal_volume 56 _journal_year 2000 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.470 _cell_angle_gamma 90.000 _cell_length_a 8.3040 _cell_length_b 12.0440 _cell_length_c 11.0820 _exptl_crystal_F_000 598.00 _reflns_d_resolution_high 0.8420 _[local]_cod_data_source_file qa0320Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' QA0320-SHELXL-97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.87 _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+1/2, z+1/2' '-x, -y, -z' '-x, 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 1 0 0 862.18 1042.76 30.59 o 2 0 0 12.92 25.39 1.45 o 3 0 0 5.55 19.58 1.34 o 4 0 0 2996.98 2835.79 87.27 o 5 0 0 574.87 624.57 15.50 o 6 0 0 1603.09 1564.32 43.91 o 7 0 0 324.21 341.37 9.50 o 8 0 0 953.94 965.03 25.30 o 9 0 0 466.01 458.06 12.23 o 1 1 0 274.30 285.88 10.95 o 2 1 0 19.73 20.83 1.29 o 3 1 0 1326.74 1196.49 37.33 o 4 1 0 21.82 16.87 1.39 o 5 1 0 9.99 2.65 1.45 o 6 1 0 9.65 6.74 1.39 o 7 1 0 26.84 38.86 2.69 o 8 1 0 1.39 0.47 15.02 o 9 1 0 13.97 13.09 2.15 o 0 2 0 17437.82 18333.98 569.36 o 1 2 0 245.31 217.39 7.65 o 2 2 0 5.88 14.50 1.39 o 3 2 0 1445.24 1310.86 35.14 o 4 2 0 2998.73 2812.98 75.16 o 5 2 0 3796.38 3803.90 100.45 o 6 2 0 1808.94 1865.44 45.65 o 7 2 0 302.70 298.68 9.21 o 8 2 0 43.18 44.78 3.30 o 9 2 0 226.55 227.12 7.13 o 1 3 0 6847.61 7146.05 212.84 o 2 3 0 205.22 262.77 7.10 o 3 3 0 802.01 699.37 21.41 o 4 3 0 19.44 22.07 1.60 o 5 3 0 330.59 284.55 9.16 o 6 3 0 83.71 81.19 3.99 o 7 3 0 103.31 101.69 4.03 o 8 3 0 6.90 6.59 1.51 o 9 3 0 0.00 0.81 1.81 o 0 4 0 66.03 73.88 4.82 o 1 4 0 4741.12 4806.21 133.35 o 2 4 0 515.07 434.38 11.35 o 3 4 0 1067.78 989.24 27.72 o 4 4 0 1005.30 987.91 27.25 o 5 4 0 5484.98 5450.15 135.12 o 6 4 0 787.70 794.42 21.17 o 7 4 0 530.43 522.38 13.84 o 8 4 0 347.26 338.47 9.38 o 9 4 0 14.60 17.43 2.26 o 1 5 0 794.88 848.38 20.69 o 2 5 0 84.62 91.19 2.75 o 3 5 0 8.39 7.41 0.80 o 4 5 0 50.83 64.88 3.62 o 5 5 0 31.86 34.09 2.55 o 6 5 0 9.88 9.92 1.45 o 7 5 0 84.04 89.04 3.99 o 8 5 0 45.87 50.90 3.60 o 9 5 0 1.95 1.07 0.08 o 0 6 0 165.55 162.77 5.75 o 1 6 0 5892.90 6292.37 165.32 o 2 6 0 1048.70 1074.44 28.27 o 3 6 0 49.48 43.77 2.32 o 4 6 0 2720.11 2743.58 75.01 o 5 6 0 889.40 936.66 25.77 o 6 6 0 211.96 211.66 7.48 o 7 6 0 442.71 429.60 12.30 o 8 6 0 341.99 329.88 8.57 o 1 7 0 107.68 111.21 5.28 o 2 7 0 635.14 660.45 19.87 o 3 7 0 86.39 96.42 4.50 o 4 7 0 3.16 2.92 2.37 o 5 7 0 57.49 54.60 3.24 o 6 7 0 111.54 119.91 4.54 o 7 7 0 8.24 11.68 1.85 o 8 7 0 0.66 1.35 1.48 o 0 8 0 1242.51 1252.52 29.01 o 1 8 0 2173.69 2169.79 56.20 o 2 8 0 986.80 1004.85 27.53 o 3 8 0 37.12 30.15 2.84 o 4 8 0 2050.38 2138.36 54.29 o 5 8 0 72.11 63.79 4.40 o 6 8 0 100.87 105.23 4.87 o 7 8 0 172.79 181.66 6.43 o 8 8 0 431.44 421.02 9.21 o 1 9 0 318.22 322.97 9.96 o 2 9 0 297.56 288.60 8.57 o 3 9 0 540.34 527.57 14.45 o 4 9 0 48.60 48.28 3.76 o 5 9 0 0.53 0.46 0.08 o 6 9 0 71.16 77.99 4.23 o 7 9 0 19.69 19.00 1.97 o 0 10 0 727.22 733.41 19.79 o 1 10 0 267.24 273.52 9.04 o 2 10 0 448.57 466.24 13.34 o 3 10 0 380.60 384.82 12.30 o 4 10 0 938.83 933.78 25.40 o 5 10 0 307.00 324.12 9.27 o 6 10 0 197.29 197.98 6.78 o 7 10 0 42.31 41.40 4.06 o 1 11 0 12.37 9.76 2.11 o 2 11 0 58.33 63.86 4.35 o 3 11 0 73.18 75.39 4.40 o 4 11 0 0.03 0.02 0.08 o 5 11 0 7.12 5.60 0.08 o 6 11 0 1.20 1.43 2.96 o 0 12 0 87.30 85.11 4.46 o 1 12 0 494.99 489.38 12.79 o 2 12 0 241.97 235.71 7.70 o 3 12 0 532.01 515.53 12.58 o 4 12 0 349.06 357.62 10.98 o 5 12 0 29.37 26.86 3.13 o 1 13 0 72.86 77.01 4.23 o 2 13 0 4.24 6.01 2.64 o 3 13 0 196.87 206.71 7.02 o 4 13 0 50.79 48.01 3.97 o 0 14 0 128.94 127.82 5.27 o 1 14 0 17.79 14.44 3.33 o 2 14 0 78.57 84.61 4.87 o -9 1 1 211.44 195.01 6.61 o -8 1 1 452.57 448.00 12.37 o -7 1 1 1241.98 1252.08 29.38 o -6 1 1 1899.80 1911.78 52.89 o -5 1 1 1086.62 1030.01 27.53 o -4 1 1 5.90 8.60 1.48 o -3 1 1 3666.82 3872.37 101.15 o -2 1 1 126.61 132.83 5.98 o -1 1 1 9396.44 9858.12 280.97 o 0 1 1 993.28 1092.89 73.62 o 1 1 1 801.22 824.09 23.51 o 2 1 1 30229.18 29898.05 845.48 o 3 1 1 2074.78 2062.44 55.06 o 4 1 1 865.93 894.18 22.23 o 5 1 1 253.50 266.43 6.86 o 6 1 1 772.15 777.13 20.52 o 7 1 1 296.14 301.60 8.98 o 8 1 1 106.81 108.12 3.99 o 9 1 1 416.39 429.55 12.30 o -9 2 1 0.36 1.48 2.09 o -8 2 1 62.54 60.82 3.10 o -7 2 1 185.74 192.70 5.43 o -6 2 1 34.42 33.66 2.64 o -5 2 1 934.17 894.57 22.71 o -4 2 1 7.29 14.97 1.53 o -3 2 1 399.60 356.17 11.07 o -2 2 1 733.13 732.15 22.47 o -1 2 1 8.56 14.72 1.30 o 0 2 1 132.93 142.51 4.17 o 1 2 1 17.95 30.47 2.33 o 2 2 1 10304.14 10822.73 305.47 o 3 2 1 57.56 62.68 2.88 o 4 2 1 61.76 41.04 2.15 o 5 2 1 2.52 1.63 2.27 o 6 2 1 4.04 4.91 1.21 o 7 2 1 829.27 818.18 20.69 o 8 2 1 135.37 137.40 4.50 o 9 2 1 6.70 4.91 1.48 o -9 3 1 83.65 89.51 4.17 o -8 3 1 128.65 116.73 4.12 o -7 3 1 595.51 592.72 14.74 o -6 3 1 1666.33 1665.47 42.52 o -5 3 1 24.24 27.05 1.81 o -4 3 1 3297.08 3303.89 87.59 o -3 3 1 1970.13 1897.21 53.66 o -2 3 1 4690.95 4741.23 130.00 o -1 3 1 6230.92 6092.46 174.25 o 0 3 1 401.50 450.93 11.82 o 1 3 1 3170.74 3024.19 90.51 o 2 3 1 434.54 463.14 11.76 o 3 3 1 34.79 18.17 1.39 o 4 3 1 2719.85 2603.93 65.63 o 5 3 1 1474.43 1371.96 36.60 o 6 3 1 981.38 993.75 26.33 o 7 3 1 1553.19 1523.45 36.60 o 8 3 1 87.41 91.68 3.89 o 9 3 1 227.30 229.55 7.59 o -9 4 1 0.04 0.00 0.08 o -8 4 1 44.86 45.79 3.24 o -7 4 1 17.84 16.48 2.43 o -6 4 1 253.93 251.19 8.57 o -5 4 1 2399.92 2458.43 65.49 o -4 4 1 129.51 146.50 5.28 o -3 4 1 1105.00 1120.48 28.92 o -2 4 1 104.93 107.92 3.62 o -1 4 1 11630.25 11071.92 322.53 o 0 4 1 705.34 847.70 22.55 o 1 4 1 5222.93 5458.39 149.12 o 2 4 1 321.78 310.61 10.31 o 3 4 1 733.79 677.49 16.82 o 4 4 1 0.59 1.37 0.94 o 5 4 1 57.22 56.03 2.83 o 6 4 1 9.37 9.62 1.44 o 7 4 1 9.16 10.70 1.53 o 8 4 1 30.14 33.59 3.42 o 9 4 1 41.27 46.20 3.01 o -9 5 1 32.74 29.95 3.33 o -8 5 1 160.95 169.43 6.55 o -7 5 1 26.91 29.53 2.96 o -6 5 1 1315.34 1296.22 34.62 o -5 5 1 1054.31 1066.92 27.81 o -4 5 1 3461.26 3492.69 91.00 o -3 5 1 2618.01 2555.98 65.34 o -2 5 1 3796.98 3598.83 91.81 o -1 5 1 22.08 20.97 1.53 o 0 5 1 391.55 388.99 11.42 o 1 5 1 452.61 559.89 14.74 o 2 5 1 598.11 563.07 14.67 o 3 5 1 1953.09 1964.06 53.40 o 4 5 1 1787.29 1822.15 46.58 o 5 5 1 2968.07 3054.54 76.37 o 6 5 1 357.54 348.86 9.80 o 7 5 1 636.34 641.95 14.81 o 8 5 1 164.41 158.46 6.37 o 9 5 1 44.18 41.79 3.19 o -8 6 1 4.55 1.99 1.62 o -7 6 1 123.32 126.83 4.26 o -6 6 1 433.37 449.28 13.07 o -5 6 1 99.32 98.08 4.50 o -4 6 1 28.87 25.91 2.18 o -3 6 1 135.98 129.20 5.19 o -2 6 1 1133.63 1069.56 28.18 o -1 6 1 207.00 233.68 9.16 o 0 6 1 1310.54 1362.43 36.81 o 1 6 1 1034.40 1080.72 28.18 o 2 6 1 1947.05 1853.60 47.16 o 3 6 1 2829.96 2767.25 74.11 o 4 6 1 141.57 137.49 5.05 o 5 6 1 1.26 1.40 2.11 o 6 6 1 48.94 48.22 3.24 o 7 6 1 1.24 0.49 0.08 o 8 6 1 10.79 13.98 1.95 o -8 7 1 126.93 122.17 5.10 o -7 7 1 420.34 399.43 9.91 o -6 7 1 266.03 285.40 8.46 o -5 7 1 725.59 739.08 20.36 o -4 7 1 405.46 409.52 10.55 o -3 7 1 142.66 130.53 4.50 o -2 7 1 4118.73 4066.97 104.45 o -1 7 1 1480.91 1414.43 36.28 o 0 7 1 514.14 551.86 15.71 o 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25.71 2.84 o 5 9 1 79.14 74.92 4.58 o 6 9 1 440.46 427.16 12.51 o 7 9 1 47.23 51.04 4.03 o -7 10 1 10.12 8.88 1.88 o -6 10 1 8.12 5.66 0.08 o -5 10 1 0.38 0.38 0.08 o -4 10 1 151.24 158.28 6.78 o -3 10 1 52.86 52.36 3.88 o -2 10 1 1332.46 1362.33 35.66 o -1 10 1 731.72 725.65 19.54 o 0 10 1 3.14 4.41 1.33 o 1 10 1 208.82 221.52 8.11 o 2 10 1 53.97 58.47 3.94 o 3 10 1 25.53 30.90 3.19 o 4 10 1 389.80 390.47 12.10 o 5 10 1 8.51 8.21 2.92 o 6 10 1 6.69 9.98 1.97 o -6 11 1 75.80 83.03 4.52 o -5 11 1 290.76 283.42 8.22 o -4 11 1 339.56 347.50 11.06 o -3 11 1 803.55 783.06 19.70 o -2 11 1 1082.37 1085.94 26.69 o -1 11 1 8.94 9.64 1.67 o 0 11 1 181.49 180.66 5.61 o 1 11 1 165.43 177.34 7.02 o 2 11 1 254.44 257.94 8.29 o 3 11 1 897.48 919.29 21.25 o 4 11 1 375.42 364.70 11.12 o 5 11 1 155.02 155.12 5.74 o 6 11 1 389.21 381.79 11.27 o -5 12 1 120.15 116.46 4.63 o -4 12 1 19.40 23.74 3.56 o -3 12 1 42.95 41.80 4.13 o -2 12 1 0.56 0.24 0.08 o -1 12 1 5.27 7.25 3.06 o 0 12 1 84.25 89.54 3.85 o 1 12 1 3.66 3.90 1.54 o 2 12 1 17.80 14.34 2.27 o 3 12 1 24.62 26.95 3.06 o 4 12 1 8.44 8.41 6.68 o 5 12 1 74.37 72.85 5.00 o -4 13 1 304.13 305.28 9.46 o -3 13 1 100.49 98.49 4.81 o -2 13 1 217.78 216.55 6.95 o -1 13 1 172.99 172.97 6.32 o 0 13 1 301.27 307.35 8.57 o 1 13 1 148.36 147.18 5.79 o 2 13 1 377.75 373.60 11.27 o 3 13 1 180.05 186.74 6.49 o 4 13 1 97.35 97.00 5.28 o -1 14 1 95.92 95.75 4.52 o 0 14 1 12.47 13.95 2.09 o 1 14 1 2.32 3.71 3.06 o -9 0 2 349.59 330.24 9.09 o -8 0 2 647.57 652.59 15.36 o -7 0 2 896.22 893.06 21.41 o -6 0 2 2354.00 2416.68 65.21 o -5 0 2 726.70 708.17 20.76 o -4 0 2 389.49 417.86 11.12 o -3 0 2 4653.07 4446.41 120.12 o -2 0 2 29.94 53.96 2.43 o -1 0 2 6913.99 7212.06 195.13 o 0 0 2 13375.18 14404.19 436.05 o 1 0 2 4552.74 4784.71 140.78 o 2 0 2 3723.21 4447.95 131.58 o 3 0 2 10320.91 10406.38 281.26 o 4 0 2 3253.36 3304.08 90.84 o 5 0 2 3041.85 2936.13 77.87 o 6 0 2 780.07 793.27 21.57 o 7 0 2 210.08 207.46 6.44 o 8 0 2 156.14 150.40 4.91 o 9 0 2 782.33 775.67 18.49 o -9 1 2 2.20 2.82 2.42 o -8 1 2 18.32 13.32 2.20 o -7 1 2 3.21 5.77 1.67 o -6 1 2 204.06 223.86 6.22 o -5 1 2 42.33 46.66 2.43 o -4 1 2 201.58 192.42 5.23 o -3 1 2 284.68 367.05 10.95 o -2 1 2 278.22 257.96 7.56 o -1 1 2 231.96 257.92 6.72 o 0 1 2 169.59 181.45 12.98 o 1 1 2 107.20 114.94 6.16 o 2 1 2 3341.76 3539.29 104.45 o 3 1 2 703.49 662.61 16.62 o 4 1 2 12.24 6.06 1.67 o 5 1 2 211.47 211.73 5.70 o 6 1 2 0.15 0.36 6.13 o 7 1 2 90.42 87.46 3.85 o 8 1 2 115.31 121.64 4.03 o 9 1 2 59.27 59.97 3.60 o -9 2 2 290.83 307.16 8.00 o -8 2 2 247.98 228.64 7.53 o -7 2 2 1890.45 1922.93 45.88 o -6 2 2 767.17 755.10 19.46 o -5 2 2 698.73 688.03 19.79 o -4 2 2 1447.63 1396.51 37.12 o -3 2 2 48.92 44.47 2.15 o -2 2 2 4164.78 4437.00 119.39 o -1 2 2 8401.62 8391.36 237.98 o 0 2 2 4188.37 4472.43 213.14 o 1 2 2 4999.54 5017.06 134.93 o 2 2 2 2052.28 2042.83 57.86 o 3 2 2 6082.32 5727.62 153.08 o 4 2 2 5281.89 5217.58 133.35 o 5 2 2 447.61 454.92 10.55 o 6 2 2 1788.84 1801.04 44.50 o 7 2 2 3.98 4.54 1.27 o 8 2 2 195.40 202.16 5.38 o 9 2 2 868.86 871.94 19.87 o -9 3 2 0.77 0.18 0.08 o -8 3 2 36.51 43.76 3.08 o -7 3 2 36.42 35.78 3.68 o -6 3 2 334.02 335.31 9.56 o -5 3 2 55.49 57.25 3.66 o -4 3 2 78.61 69.40 2.61 o -3 3 2 1642.69 1662.66 46.69 o -2 3 2 5269.75 4979.88 136.70 o -1 3 2 740.35 826.44 22.14 o 0 3 2 1477.57 1498.88 38.06 o 1 3 2 4338.71 3937.50 106.36 o 2 3 2 1396.50 1308.96 36.39 o 3 3 2 465.59 466.86 14.81 o 4 3 2 153.78 149.98 6.12 o 5 3 2 65.43 56.15 2.92 o 6 3 2 755.02 749.75 20.76 o 7 3 2 126.25 132.42 4.82 o 8 3 2 119.02 116.74 4.31 o 9 3 2 1.10 0.17 0.08 o -9 4 2 119.56 117.86 4.99 o -8 4 2 201.54 201.96 7.07 o -7 4 2 582.05 600.34 15.22 o -6 4 2 380.26 360.79 9.84 o -5 4 2 841.67 928.73 26.78 o -4 4 2 3555.27 3595.94 90.67 o -3 4 2 568.88 542.50 14.39 o -2 4 2 8568.96 8306.92 217.94 o -1 4 2 5266.67 5230.05 132.56 o 0 4 2 569.36 626.20 15.64 o 1 4 2 3136.11 3175.96 88.89 o 2 4 2 739.83 729.56 20.12 o 3 4 2 414.26 449.05 11.12 o 4 4 2 5084.15 5067.41 130.39 o 5 4 2 2325.73 2295.15 57.22 o 6 4 2 614.85 649.46 15.85 o 7 4 2 577.68 581.88 14.53 o 8 4 2 374.98 367.05 9.50 o 9 4 2 90.23 85.39 3.43 o -9 5 2 9.60 11.26 1.92 o -8 5 2 224.59 224.73 7.13 o -7 5 2 157.45 150.97 5.90 o -6 5 2 121.32 111.61 4.31 o -5 5 2 1.03 0.06 0.08 o -4 5 2 120.82 120.41 5.15 o -3 5 2 187.71 227.83 8.92 o -2 5 2 2809.55 2862.31 75.31 o -1 5 2 80.89 60.28 2.68 o 0 5 2 0.18 1.06 0.81 o 1 5 2 349.36 377.30 11.35 o 2 5 2 199.66 228.93 6.30 o 3 5 2 220.65 225.74 6.44 o 4 5 2 216.26 208.54 6.26 o 5 5 2 1.13 0.54 0.08 o 6 5 2 49.76 40.69 2.69 o 7 5 2 11.08 8.73 1.62 o 8 5 2 103.44 95.97 3.80 o 9 5 2 52.29 50.96 3.24 o -8 6 2 444.42 446.61 11.82 o -7 6 2 469.03 451.94 13.00 o -6 6 2 155.64 155.66 4.91 o -5 6 2 46.48 49.30 3.29 o -4 6 2 132.34 131.31 4.87 o -3 6 2 4.54 7.43 1.48 o -2 6 2 4862.25 4708.90 118.08 o -1 6 2 6962.91 6642.02 168.85 o 0 6 2 5206.84 4950.94 134.93 o 1 6 2 2661.86 2542.63 63.68 o 2 6 2 1526.61 1489.42 37.12 o 3 6 2 63.64 70.50 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