#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/13/2011370.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_2011370_Fobs loop_ _publ_author_name 'Li, Chang-Zheng' 'Wang, Liu-Fang' 'Li, Yi-Zhi' 'Xia, Chun-Gu' 'Dai, Rong-Bin' _publ_section_title ; trans-Tetraaquabis(5-fluorouracil-1-acetato-O)zinc(II) tetrahydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e376 _journal_page_last e377 _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 91.530 _cell_angle_gamma 90.000 _cell_length_a 8.5710 _cell_length_b 12.1020 _cell_length_c 10.8140 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8419 _[local]_cod_data_source_file qd0010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5-FuZn-SHELXL-97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 177.77 _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 1012.96 955.31 100.23 o 2 0 0 8.36 8.64 1.19 o 3 0 0 139.72 117.57 13.19 o 4 0 0 2096.21 2465.69 261.67 o 5 0 0 777.49 816.67 81.09 o 6 0 0 1064.88 1078.04 106.47 o 7 0 0 137.90 135.81 14.17 o 8 0 0 778.70 793.66 79.94 o 9 0 0 442.58 457.21 43.34 o 10 0 0 521.10 510.69 54.96 o 1 1 0 193.91 201.28 23.00 o 2 1 0 33.85 26.71 2.09 o 3 1 0 1818.68 2107.38 204.69 o 4 1 0 0.18 2.63 1.31 o 5 1 0 0.00 0.04 0.33 o 6 1 0 0.24 0.66 0.66 o 7 1 0 66.83 57.77 6.16 o 8 1 0 3.10 3.33 2.22 o 9 1 0 4.39 6.42 2.05 o 10 1 0 5.72 6.94 3.20 o 0 2 0 17659.34 18938.53 1840.86 o 1 2 0 360.87 423.19 41.69 o 2 2 0 8.57 21.73 3.78 o 3 2 0 1581.18 1421.13 137.53 o 4 2 0 3105.64 3140.49 318.02 o 5 2 0 3766.54 3574.79 363.54 o 6 2 0 1891.65 1898.82 194.30 o 7 2 0 266.59 262.90 26.29 o 8 2 0 84.12 88.82 11.46 o 9 2 0 307.84 300.29 28.10 o 10 2 0 201.10 207.07 23.33 o 1 3 0 7085.22 7577.62 741.00 o 2 3 0 17.93 24.66 4.03 o 3 3 0 1420.07 1353.19 134.20 o 4 3 0 190.10 135.81 14.17 o 5 3 0 186.06 215.91 23.83 o 6 3 0 83.91 88.82 11.46 o 7 3 0 225.94 240.40 25.14 o 8 3 0 13.78 17.26 3.37 o 9 3 0 12.77 12.58 2.88 o 0 4 0 27.75 31.07 4.52 o 1 4 0 5483.22 5962.89 594.72 o 2 4 0 909.59 834.14 81.95 o 3 4 0 791.19 840.00 82.24 o 4 4 0 1053.21 1051.59 105.16 o 5 4 0 4382.63 4596.20 467.18 o 6 4 0 569.91 581.70 58.66 o 7 4 0 398.54 435.79 42.31 o 8 4 0 363.37 390.50 40.05 o 9 4 0 29.11 27.77 4.27 o 1 5 0 518.65 406.68 40.87 o 2 5 0 8.21 31.07 4.52 o 3 5 0 6.64 17.26 3.37 o 4 5 0 21.51 20.80 3.70 o 5 5 0 10.23 8.64 2.38 o 6 5 0 1.13 0.09 8.22 o 7 5 0 21.21 21.73 3.78 o 8 5 0 80.87 90.74 11.58 o 9 5 0 5.23 5.43 2.83 o 0 6 0 273.88 221.91 24.15 o 1 6 0 5030.26 5308.90 531.63 o 2 6 0 926.80 1104.83 107.79 o 3 6 0 127.56 152.85 15.03 o 4 6 0 2346.73 2425.60 239.57 o 5 6 0 977.37 936.61 86.84 o 6 6 0 258.07 253.13 25.80 o 7 6 0 476.75 474.70 44.16 o 8 6 0 357.66 347.68 37.79 o 9 6 0 80.20 79.53 10.84 o 1 7 0 143.52 155.37 15.16 o 2 7 0 652.57 662.54 62.60 o 3 7 0 62.70 62.48 6.41 o 4 7 0 25.71 25.67 4.11 o 5 7 0 36.78 42.06 5.26 o 6 7 0 98.93 106.84 12.57 o 7 7 0 41.89 36.97 4.93 o 8 7 0 2.18 0.66 1.31 o 0 8 0 427.27 310.92 28.59 o 1 8 0 1152.92 1131.94 109.10 o 2 8 0 1092.50 1098.10 107.46 o 3 8 0 328.31 351.47 38.00 o 4 8 0 2148.24 2154.16 225.76 o 5 8 0 114.79 119.78 13.31 o 6 8 0 70.97 70.75 10.23 o 7 8 0 193.35 210.00 23.50 o 8 8 0 280.08 279.59 27.11 o 1 9 0 300.38 318.11 28.92 o 2 9 0 413.32 390.50 40.05 o 3 9 0 418.72 378.57 39.43 o 4 9 0 9.56 13.31 2.96 o 5 9 0 0.87 0.66 0.00 o 6 9 0 60.46 53.24 5.92 o 7 9 0 57.50 60.89 9.49 o 0 10 0 240.16 256.37 25.96 o 1 10 0 18.37 19.88 3.61 o 2 10 0 439.76 440.04 42.52 o 3 10 0 656.27 662.54 62.60 o 4 10 0 1144.94 1145.62 109.76 o 5 10 0 395.05 398.55 40.46 o 6 10 0 185.14 178.93 21.69 o 7 10 0 62.19 62.48 9.61 o 1 11 0 2.90 3.33 1.48 o 2 11 0 24.29 23.66 3.94 o 3 11 0 45.04 46.10 5.50 o 4 11 0 4.55 3.71 1.56 o 5 11 0 1.72 1.48 0.99 o 6 11 0 0.72 0.50 0.00 o 0 12 0 322.82 329.04 36.76 o 1 12 0 692.91 673.02 63.10 o 2 12 0 243.42 243.55 25.30 o 3 12 0 248.77 253.13 25.80 o 4 12 0 124.14 128.82 13.80 o 5 12 0 5.04 3.71 1.56 o 1 13 0 27.27 28.85 4.35 o 2 13 0 0.03 0.09 0.00 o 3 13 0 48.82 48.89 8.50 o 4 13 0 54.97 56.24 9.12 o 0 14 0 161.97 152.85 20.05 o 1 14 0 79.96 75.95 10.60 o 2 14 0 70.91 64.09 9.74 o -10 1 1 108.88 113.22 12.94 o -9 1 1 248.26 259.62 26.13 o -8 1 1 434.22 435.79 42.31 o -7 1 1 1066.88 1091.39 107.13 o -6 1 1 1526.72 1626.72 163.49 o -5 1 1 886.82 974.20 88.56 o -4 1 1 7.96 8.64 1.19 o -3 1 1 3847.04 3746.46 372.16 o -2 1 1 51.83 72.46 6.90 o -1 1 1 10557.16 10726.26 1049.54 o 0 1 1 932.72 1078.04 106.47 o 1 1 1 1391.06 1530.11 158.56 o 2 1 1 31601.57 33088.39 3465.52 o 3 1 1 1876.64 1726.29 185.26 o 4 1 1 979.31 918.10 98.26 o 5 1 1 363.94 336.44 37.18 o 6 1 1 708.17 678.29 63.34 o 7 1 1 263.28 237.27 24.98 o 8 1 1 124.79 111.07 12.82 o 9 1 1 433.95 435.79 42.31 o 10 1 1 392.86 390.50 40.05 o -10 2 1 10.04 11.87 4.19 o -9 2 1 0.13 0.16 0.00 o -8 2 1 23.78 27.77 4.27 o -7 2 1 184.40 165.64 15.65 o -6 2 1 16.77 17.26 3.37 o -5 2 1 1010.08 961.59 100.56 o -4 2 1 10.11 8.64 1.19 o -3 2 1 260.84 382.53 39.64 o -2 2 1 441.81 515.28 46.01 o -1 2 1 116.05 104.76 8.30 o 0 2 1 92.40 98.63 12.08 o 2 2 1 10310.45 10289.99 1110.21 o 3 2 1 132.12 115.39 13.06 o 4 2 1 53.02 79.53 7.23 o 5 2 1 0.06 0.83 1.11 o 6 2 1 12.53 18.12 3.45 o 7 2 1 749.09 732.10 76.77 o 8 2 1 184.26 181.66 21.85 o 9 2 1 10.62 11.18 4.07 o -9 3 1 94.53 86.92 11.34 o -8 3 1 103.27 104.76 12.45 o -7 3 1 837.72 810.89 80.80 o -6 3 1 2008.42 2024.48 200.62 o -5 3 1 108.67 96.63 11.95 o -4 3 1 3322.43 3574.79 363.54 o -3 3 1 1010.59 980.54 88.85 o -2 3 1 3291.78 3027.93 312.27 o -1 3 1 5227.02 5032.02 488.83 o 0 3 1 363.44 355.28 38.20 o 1 3 1 4596.83 5235.32 527.93 o 2 3 1 921.00 930.42 98.92 o 3 3 1 124.42 176.23 16.14 o 4 3 1 3047.96 3072.71 314.57 o 5 3 1 1445.84 1467.34 139.75 o 6 3 1 836.52 857.71 83.10 o 7 3 1 1266.34 1316.17 132.35 o 8 3 1 89.08 96.63 11.95 o 9 3 1 245.18 249.92 25.63 o -9 4 1 2.04 1.74 1.60 o -8 4 1 30.80 23.66 3.94 o -7 4 1 0.71 0.09 2.05 o -6 4 1 301.62 314.50 35.94 o -5 4 1 2256.83 2375.95 237.10 o -4 4 1 134.95 92.68 11.71 o -3 4 1 1498.34 1368.15 149.93 o -2 4 1 977.12 810.89 80.80 o -1 4 1 11375.82 12111.74 1204.48 o 0 4 1 1087.76 1038.49 104.50 o 1 4 1 6104.10 6888.34 672.85 o 2 4 1 257.42 165.64 20.87 o 3 4 1 715.41 924.25 86.26 o 4 4 1 4.43 7.49 2.22 o 5 4 1 3.29 0.83 0.74 o 6 4 1 41.30 51.77 5.83 o 7 4 1 0.15 0.09 1.31 o 8 4 1 58.04 59.32 6.24 o 9 4 1 73.60 75.95 10.60 o -9 5 1 42.93 47.49 8.38 o -8 5 1 188.14 181.66 21.85 o -7 5 1 44.02 43.39 5.34 o -6 5 1 1088.51 1145.62 109.76 o -5 5 1 747.87 828.29 81.66 o -4 5 1 2760.71 2629.35 270.21 o -3 5 1 2076.10 2135.39 206.05 o -2 5 1 4316.48 4285.60 424.58 o -1 5 1 221.97 218.90 17.99 o 0 5 1 1346.01 1375.65 135.31 o 1 5 1 832.25 799.38 80.22 o 2 5 1 477.99 519.89 46.21 o 3 5 1 1455.51 1506.41 157.33 o 4 5 1 1364.04 1413.50 152.40 o 5 5 1 2479.50 2546.86 265.94 o 6 5 1 282.25 282.98 27.28 o 7 5 1 709.91 688.88 74.47 o 8 5 1 225.85 231.06 24.65 o 9 5 1 65.27 64.09 9.74 o -9 6 1 55.12 60.89 9.49 o -8 6 1 21.23 22.69 3.86 o -7 6 1 104.29 108.95 12.69 o -6 6 1 482.66 488.04 44.77 o -5 6 1 5.57 11.18 2.71 o -4 6 1 240.38 249.92 25.63 o -3 6 1 7.93 12.58 2.88 o -2 6 1 1634.24 1846.20 174.17 o -1 6 1 479.96 616.42 60.38 o 0 6 1 290.00 246.72 25.47 o 1 6 1 548.64 483.58 53.48 o 2 6 1 1698.48 1811.53 172.53 o 3 6 1 1768.75 1828.82 173.35 o 4 6 1 1.40 4.53 1.73 o 5 6 1 75.59 62.48 6.41 o 6 6 1 45.93 43.39 5.34 o 7 6 1 42.15 44.73 5.42 o 8 6 1 11.16 6.94 3.20 o 9 6 1 65.05 72.46 10.35 o -8 7 1 77.76 69.05 10.11 o -7 7 1 243.74 256.37 25.96 o -6 7 1 416.15 394.51 40.26 o -5 7 1 894.00 869.63 83.68 o -4 7 1 563.84 524.52 55.70 o -3 7 1 341.54 303.81 28.26 o -2 7 1 3020.99 3313.17 326.65 o -1 7 1 873.35 1031.97 91.15 o 0 7 1 508.87 506.12 54.72 o 1 7 1 2787.66 2766.19 277.15 o 2 7 1 97.89 98.63 12.08 o 3 7 1 1212.48 1236.53 128.29 o 4 7 1 421.40 470.30 43.95 o 5 7 1 256.48 253.13 25.80 o 6 7 1 1257.81 1279.66 130.50 o 7 7 1 174.01 176.23 21.52 o 8 7 1 177.20 178.93 21.69 o -8 8 1 3.74 4.53 2.59 o -7 8 1 36.29 36.97 4.93 o -6 8 1 144.93 138.19 14.30 o -5 8 1 35.38 23.66 3.94 o -4 8 1 563.08 567.13 57.92 o -3 8 1 20.23 23.66 3.94 o -2 8 1 0.15 0.01 2.96 o -1 8 1 95.71 117.57 13.19 o 0 8 1 485.07 465.91 43.75 o 1 8 1 59.90 44.73 5.42 o 2 8 1 50.74 77.73 7.15 o 3 8 1 926.90 924.25 98.59 o 4 8 1 902.63 881.62 84.25 o 5 8 1 2.25 3.71 1.56 o 6 8 1 584.71 567.13 57.92 o 7 8 1 35.79 39.48 5.09 o 8 8 1 75.29 75.95 10.60 o -7 9 1 257.90 272.85 26.78 o -6 9 1 119.83 128.82 13.80 o -5 9 1 801.53 828.29 81.66 o -4 9 1 73.48 81.34 10.97 o -3 9 1 1318.41 1398.30 136.42 o -2 9 1 1532.52 1514.29 141.96 o -1 9 1 324.27 329.04 29.41 o 0 9 1 1584.13 1514.29 141.96 o 1 9 1 177.04 178.93 16.27 o 2 9 1 425.35 398.55 40.46 o 3 9 1 1104.03 1138.77 109.43 o 4 9 1 7.28 6.42 2.05 o 5 9 1 364.96 374.64 39.23 o 6 9 1 883.09 887.65 84.54 o 7 9 1 136.51 133.46 14.05 o -7 10 1 0.54 0.66 0.00 o -6 10 1 48.45 44.73 5.42 o -5 10 1 4.33 4.97 1.81 o -4 10 1 163.45 157.90 20.37 o -3 10 1 12.35 16.43 3.29 o -2 10 1 501.46 547.99 56.93 o -1 10 1 412.97 414.90 41.28 o 0 10 1 2.38 1.74 1.07 o 1 10 1 144.55 165.64 15.65 o 2 10 1 22.53 23.66 3.94 o 3 10 1 43.41 36.97 4.93 o 4 10 1 208.39 210.00 23.50 o 5 10 1 6.99 4.97 2.71 o 6 10 1 13.12 11.18 2.71 o 7 10 1 1.59 1.24 0.00 o -6 11 1 51.68 56.24 9.12 o -5 11 1 184.36 181.66 21.85 o -4 11 1 218.03 210.00 23.50 o -3 11 1 488.40 497.04 54.22 o -2 11 1 555.57 562.31 57.67 o -1 11 1 28.68 32.20 4.60 o 0 11 1 204.24 246.72 25.47 o 1 11 1 338.80 340.16 37.38 o 2 11 1 478.55 479.13 53.24 o 3 11 1 841.00 805.12 80.51 o 4 11 1 223.50 215.91 23.83 o 5 11 1 63.37 60.89 9.49 o 6 11 1 189.94 204.17 23.17 o -5 12 1 10.20 9.24 3.70 o -4 12 1 2.66 1.24 1.36 o -3 12 1 46.70 43.39 5.34 o -2 12 1 0.01 0.01 2.05 o -1 12 1 0.25 0.50 5.26 o 0 12 1 8.61 9.24 2.46 o 1 12 1 19.34 18.12 3.45 o 2 12 1 3.92 4.53 2.59 o 3 12 1 18.01 16.43 3.29 o 4 12 1 0.04 0.04 0.00 o 5 12 1 12.83 14.83 3.12 o -4 13 1 145.76 150.35 14.91 o -3 13 1 27.70 28.85 4.35 o -2 13 1 161.98 168.25 21.03 o -1 13 1 169.00 170.89 21.20 o 0 13 1 263.99 256.37 25.96 o 1 13 1 251.58 246.72 25.47 o 2 13 1 346.48 340.16 37.38 o 3 13 1 171.49 163.04 20.70 o 4 13 1 58.46 62.48 9.61 o -2 14 1 72.65 74.20 10.47 o -1 14 1 47.36 48.89 8.50 o 0 14 1 3.05 3.33 8.22 o 1 14 1 5.22 4.11 2.46 o 2 14 1 3.26 2.31 0.00 o -10 0 2 156.12 157.90 20.37 o -9 0 2 183.91 198.42 22.84 o -8 0 2 882.35 863.66 83.39 o -7 0 2 967.28 961.59 87.99 o -6 0 2 2441.80 2587.94 247.45 o -5 0 2 613.77 715.74 65.07 o -4 0 2 491.07 543.25 56.69 o -3 0 2 3216.38 3550.60 338.15 o -2 0 2 7.47 9.24 1.23 o -1 0 2 8461.31 8006.97 761.70 o 0 0 2 14465.83 14837.33 1431.89 o 1 0 2 2870.64 2702.60 295.02 o 2 0 2 4071.46 3960.32 459.17 o 3 0 2 13402.98 13299.38 1355.65 o 4 0 2 4205.11 4473.37 460.89 o 5 0 2 2913.25 2939.37 307.67 o 6 0 2 606.31 601.42 59.64 o 7 0 2 144.93 160.46 15.40 o 8 0 2 243.75 227.99 24.48 o 9 0 2 876.11 845.88 82.53 o 10 0 2 135.49 124.26 13.56 o -10 1 2 0.29 0.50 0.86 o -9 1 2 1.41 1.48 2.46 o -8 1 2 8.40 13.31 2.96 o -7 1 2 5.96 4.11 1.64 o -6 1 2 223.41 207.07 23.33 o -5 1 2 29.78 64.09 6.49 o -4 1 2 88.78 65.72 6.57 o -3 1 2 296.36 366.83 38.82 o -2 1 2 335.43 431.57 42.10 o -1 1 2 146.93 165.64 15.65 o 0 1 2 42.21 43.39 5.34 o 1 1 2 410.74 340.16 37.38 o 2 1 2 2821.31 3140.49 340.74 o 3 1 2 814.92 930.42 98.92 o 4 1 2 11.45 43.39 5.34 o 5 1 2 157.51 168.25 15.77 o 6 1 2 0.27 3.33 1.48 o 7 1 2 118.14 115.39 13.06 o 8 1 2 166.66 150.35 14.91 o 9 1 2 78.17 77.73 10.72 o -9 2 2 237.42 224.94 24.32 o -8 2 2 184.33 201.28 23.00 o -7 2 2 1721.95 1751.65 169.65 o -6 2 2 845.66 782.28 79.36 o -5 2 2 869.87 881.62 84.25 o -4 2 2 1243.38 1467.34 139.75 o -3 2 2 73.71 67.38 6.65 o -2 2 2 3846.08 4101.86 415.38 o -1 2 2 7286.77 7263.38 725.47 o 0 2 2 3339.12 3514.46 336.43 o 1 2 2 4663.30 5353.29 533.85 o 2 2 2 1153.39 899.77 97.27 o 3 2 2 8685.24 9682.45 1037.05 o 4 2 2 5668.83 5791.97 616.99 o 5 2 2 282.33 300.29 35.12 o 6 2 2 1301.74 1338.32 133.46 o 7 2 2 5.32 4.53 2.59 o 8 2 2 271.07 262.90 26.29 o 9 2 2 887.18 881.62 84.25 o -9 3 2 22.17 22.69 3.86 o -8 3 2 52.04 47.49 5.59 o -7 3 2 10.68 10.52 2.63 o -6 3 2 129.32 140.58 14.42 o -5 3 2 2.65 0.50 2.05 o -4 3 2 392.15 359.11 38.41 o -3 3 2 1138.72 1330.92 133.09 o -2 3 2 2790.03 3336.54 327.80 o -1 3 2 1915.05 1743.18 186.16 o 0 3 2 633.61 626.53 60.88 o 1 3 2 3932.81 3871.54 378.33 o 2 3 2 533.86 524.52 55.70 o 3 3 2 244.33 240.40 25.14 o 4 3 2 111.58 140.58 14.42 o 5 3 2 98.17 122.01 13.43 o 6 3 2 558.99 562.31 57.67 o 7 3 2 71.69 86.92 11.34 o 8 3 2 111.79 108.95 12.69 o 9 3 2 3.30 3.71 16.10 o -9 4 2 90.49 90.74 11.58 o -8 4 2 111.12 115.39 13.06 o -7 4 2 607.30 606.40 59.89 o -6 4 2 471.43 448.58 42.93 o -5 4 2 1901.98 1890.00 193.85 o -4 4 2 3685.71 3909.46 380.17 o -3 4 2 464.89 581.70 48.88 o -2 4 2 6749.21 6787.78 667.92 o -1 4 2 2861.46 2681.57 272.88 o 0 4 2 101.00 48.89 5.67 o 1 4 2 2050.95 2435.59 260.06 o 2 4 2 1938.55 1760.14 170.06 o 3 4 2 954.10 887.65 84.54 o 4 4 2 5752.35 5807.41 586.92 o 5 4 2 2243.71 2287.87 232.66 o 6 4 2 519.94 506.12 54.72 o 7 4 2 703.77 732.10 76.77 o 8 4 2 384.85 390.50 40.05 o 9 4 2 82.46 83.18 11.09 o -9 5 2 2.43 2.63 1.97 o -8 5 2 150.28 140.58 14.42 o -7 5 2 77.85 72.46 10.35 o -6 5 2 106.33 113.22 12.94 o -5 5 2 13.29 9.87 2.55 o -4 5 2 428.62 529.17 55.95 o -3 5 2 307.96 336.44 37.18 o -2 5 2 2520.27 2506.11 263.80 o -1 5 2 187.59 296.79 27.93 o 0 5 2 313.72 452.88 43.13 o 1 5 2 901.78 1145.62 123.48 o 2 5 2 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