#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206851.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_2206851_Fobs loop_ _publ_author_name 'Grigoriev, Mikhail S.' 'Antipin, Mikhail Yu.' 'Krot, Nikolai N.' _publ_section_title ; Diacetatodiaquadioxouranium(VI) acetic acid disolvate ; _journal_coeditor_code BH6027 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2078 _journal_page_last m2079 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.000 _cell_angle_beta 113.740 _cell_angle_gamma 99.790 _cell_length_a 6.9140 _cell_length_b 7.8220 _cell_length_c 8.2110 _exptl_crystal_F_000 254.00 _reflns_d_resolution_high 0.7093 _[local]_cod_data_source_file bh6027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' uac in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.75 _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' loop_ _refln_index_h _refln_index_k _refln_index_l 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5466.62 93.74 o -1 2 0 9763.99 9799.80 76.83 o 0 2 0 2210.86 2238.52 23.90 o 1 2 0 3485.98 3531.66 47.55 o 2 2 0 7007.99 7134.87 78.64 o 3 2 0 1522.54 1467.79 32.30 o 4 2 0 3273.91 3141.62 64.76 o 5 2 0 2791.18 2845.61 60.68 o 6 2 0 1127.04 1201.97 30.64 o 7 2 0 724.89 721.97 26.26 o 8 2 0 324.31 327.70 23.40 o -8 3 0 268.28 264.30 24.15 o -7 3 0 610.98 625.06 24.75 o -6 3 0 578.51 552.31 24.30 o -5 3 0 851.89 787.93 28.53 o -4 3 0 1403.25 1321.37 34.72 o -3 3 0 1566.63 1476.09 32.91 o -2 3 0 5678.45 6068.89 85.89 o -1 3 0 2906.38 3003.35 50.72 o 0 3 0 3024.46 3073.06 34.52 o 1 3 0 5812.76 5709.49 69.13 o 2 3 0 6186.03 6332.59 83.93 o 3 3 0 1837.96 1876.40 39.85 o 4 3 0 1880.85 1944.32 42.11 o 5 3 0 949.73 968.16 26.26 o 6 3 0 899.10 883.18 27.02 o 7 3 0 550.59 588.99 23.85 o -8 4 0 314.40 284.98 27.02 o -7 4 0 606.73 548.38 27.47 o -6 4 0 1119.12 1080.16 31.70 o -5 4 0 882.69 859.63 28.23 o -4 4 0 1986.07 1859.34 44.38 o -3 4 0 705.05 716.84 22.94 o -2 4 0 4296.91 4653.93 79.40 o -1 4 0 4260.29 4369.25 70.79 o 0 4 0 1503.25 1452.24 61.28 o 1 4 0 3371.13 3470.98 64.60 o 2 4 0 1748.47 1820.40 38.19 o 3 4 0 1680.51 1719.26 37.59 o 4 4 0 1257.92 1248.77 30.49 o 5 4 0 665.72 665.52 21.59 o 6 4 0 658.79 665.37 23.85 o 7 4 0 489.75 484.38 24.45 o -8 5 0 340.95 388.38 26.11 o -7 5 0 489.38 499.17 25.96 o -6 5 0 785.15 710.20 27.47 o -5 5 0 2092.22 2079.42 49.36 o -4 5 0 1336.06 1319.71 35.77 o -3 5 0 1520.62 1625.22 38.34 o -2 5 0 1369.64 1369.67 34.57 o -1 5 0 1131.99 1171.03 26.11 o 0 5 0 1029.00 1011.25 17.21 o 1 5 0 1588.79 1619.79 32.45 o 2 5 0 829.68 836.08 21.43 o 3 5 0 2221.56 2229.31 47.09 o 4 5 0 967.06 964.84 26.26 o 5 5 0 632.01 597.74 22.64 o 6 5 0 751.28 785.06 27.62 o -8 6 0 310.17 323.17 28.08 o -7 6 0 434.08 432.00 27.32 o -6 6 0 370.61 346.57 24.91 o -5 6 0 869.34 889.52 29.59 o -4 6 0 844.00 815.71 29.28 o -3 6 0 1205.86 1207.26 33.66 o -2 6 0 1525.94 1535.41 36.83 o -1 6 0 1612.40 1617.83 37.74 o 0 6 0 2210.91 2252.41 33.29 o 1 6 0 873.19 895.10 21.74 o 2 6 0 910.89 917.44 24.91 o 3 6 0 1130.74 1115.63 28.38 o 4 6 0 969.25 919.56 27.77 o 5 6 0 487.63 464.31 21.89 o 6 6 0 421.27 428.23 24.00 o -7 7 0 256.02 319.85 26.11 o -6 7 0 511.52 478.19 28.23 o -5 7 0 586.94 580.84 25.96 o -4 7 0 1009.36 1068.84 30.19 o -3 7 0 1157.52 1202.43 31.70 o -2 7 0 1032.44 980.24 28.23 o -1 7 0 1053.23 1049.07 28.53 o 0 7 0 2405.24 2474.64 120.60 o 1 7 0 911.04 933.75 24.45 o 2 7 0 965.75 972.84 27.17 o 3 7 0 623.04 609.82 20.83 o 4 7 0 288.17 283.32 17.96 o 5 7 0 413.83 423.55 22.04 o -7 8 0 313.18 370.87 26.87 o -6 8 0 440.91 488.16 27.62 o -5 8 0 480.28 477.29 24.15 o -4 8 0 801.17 750.65 28.38 o -3 8 0 1049.86 993.67 29.43 o -2 8 0 702.92 721.06 22.94 o -1 8 0 841.53 816.31 26.26 o 0 8 0 511.23 505.59 14.26 o 1 8 0 757.70 757.74 24.30 o 2 8 0 500.84 472.61 20.38 o 3 8 0 473.34 489.06 20.23 o 4 8 0 404.10 381.59 22.49 o -6 9 0 267.82 241.66 29.28 o -5 9 0 342.98 359.25 25.21 o -4 9 0 392.02 364.08 24.60 o -3 9 0 620.07 633.52 22.64 o -2 9 0 432.85 410.12 21.13 o -1 9 0 670.99 639.55 23.55 o 0 9 0 453.51 470.79 15.62 o 1 9 0 551.06 563.02 21.43 o 2 9 0 629.34 606.35 23.25 o 3 9 0 208.70 201.51 18.57 o -5 10 0 154.96 160.45 24.60 o -4 10 0 260.34 233.36 24.30 o -3 10 0 295.07 258.42 22.19 o -2 10 0 660.31 600.46 28.23 o -1 10 0 393.75 322.42 23.85 o 0 10 0 433.03 434.77 15.86 o 1 10 0 406.75 435.33 22.64 o 2 -11 1 204.27 200.91 23.55 o -2 -10 1 328.30 292.83 21.28 o -1 -10 1 469.89 511.40 22.49 o 0 -10 1 289.07 285.62 14.93 o 1 -10 1 361.71 348.23 22.34 o 2 -10 1 314.47 322.42 22.49 o 3 -10 1 309.64 282.27 22.79 o 4 -10 1 190.70 181.44 23.25 o 5 -10 1 131.80 129.96 25.96 o -3 -9 1 367.87 383.40 20.38 o -2 -9 1 439.73 433.51 20.68 o -1 -9 1 434.16 475.33 18.87 o 0 -9 1 595.76 587.49 15.90 o 1 -9 1 357.21 338.12 20.08 o 2 -9 1 521.28 453.14 22.79 o 3 -9 1 459.28 420.08 22.64 o 4 -9 1 365.85 364.98 24.00 o 5 -9 1 230.48 280.61 23.85 o 6 -9 1 273.66 285.44 29.89 o -4 -8 1 496.61 473.36 22.79 o -3 -8 1 448.80 388.68 20.83 o -2 -8 1 753.17 796.69 23.25 o -1 -8 1 953.33 963.78 26.72 o 0 -8 1 993.64 1051.42 44.98 o 1 -8 1 720.96 741.59 22.79 o 2 -8 1 781.38 811.48 24.75 o 3 -8 1 804.91 819.33 25.36 o 4 -8 1 623.83 623.86 24.45 o 5 -8 1 430.25 447.55 26.11 o 6 -8 1 217.92 171.47 28.83 o 7 -8 1 209.45 213.44 29.13 o -5 -7 1 435.96 470.34 21.28 o -4 -7 1 527.99 499.63 21.43 o -3 -7 1 832.80 813.74 24.60 o -2 -7 1 729.49 713.06 21.74 o -1 -7 1 1463.14 1417.67 34.42 o 0 -7 1 1985.01 2042.94 49.13 o 1 -7 1 1742.87 1680.47 40.91 o 2 -7 1 1073.70 1096.46 29.28 o 3 -7 1 988.83 979.48 29.59 o 4 -7 1 518.40 521.82 23.09 o 5 -7 1 621.26 611.33 27.47 o 6 -7 1 232.11 212.68 27.02 o 7 -7 1 233.36 258.57 28.38 o -6 -6 1 426.85 436.08 22.34 o -5 -6 1 646.97 691.33 23.40 o -4 -6 1 1006.77 1008.61 26.87 o -3 -6 1 1360.39 1300.84 33.66 o -2 -6 1 1207.44 1167.56 27.47 o -1 -6 1 1046.25 1077.14 26.87 o 0 -6 1 1015.41 1031.41 18.71 o 1 -6 1 1792.71 1822.66 41.96 o 2 -6 1 1493.82 1573.00 38.34 o 3 -6 1 1066.18 1077.75 31.25 o 4 -6 1 1611.71 1694.06 40.45 o 5 -6 1 705.79 740.54 28.08 o 6 -6 1 555.85 498.57 28.98 o 7 -6 1 273.42 251.02 26.72 o 8 -6 1 237.59 190.49 31.09 o -7 -5 1 356.25 373.59 22.79 o -6 -5 1 751.81 763.18 25.66 o -5 -5 1 524.97 515.02 20.68 o -4 -5 1 794.99 775.40 22.64 o -3 -5 1 1428.86 1489.22 34.26 o -2 -5 1 1287.44 1228.84 29.43 o -1 -5 1 1408.08 1403.18 31.55 o 0 -5 1 1985.61 1990.66 29.34 o 1 -5 1 1641.87 1681.98 37.59 o 2 -5 1 2928.00 2926.22 61.89 o 3 -5 1 867.90 912.92 27.17 o 4 -5 1 1721.11 1681.38 47.55 o 5 -5 1 1440.74 1290.13 39.55 o 6 -5 1 798.60 768.01 28.53 o 7 -5 1 556.90 492.99 29.43 o 8 -5 1 183.08 209.96 26.87 o -7 -4 1 444.43 489.36 22.19 o -6 -4 1 595.20 580.53 21.59 o -5 -4 1 721.08 766.65 23.09 o -4 -4 1 971.61 998.65 25.81 o -3 -4 1 1464.12 1447.41 31.70 o -2 -4 1 3504.26 3610.91 70.79 o -1 -4 1 2153.74 2161.68 45.13 o 0 -4 1 2346.43 2285.91 31.91 o 1 -4 1 5020.07 5113.11 73.66 o 2 -4 1 2201.32 2270.36 47.09 o 3 -4 1 3383.82 3321.54 69.43 o 4 -4 1 701.79 645.44 24.91 o 5 -4 1 863.66 772.39 28.08 o 6 -4 1 720.10 692.08 26.42 o 7 -4 1 443.52 396.38 26.26 o 8 -4 1 261.37 236.68 27.62 o -8 -3 1 273.81 276.83 22.64 o -7 -3 1 757.95 741.59 27.02 o -6 -3 1 1266.03 1314.73 32.60 o -5 -3 1 1477.36 1428.39 36.68 o -4 -3 1 2098.69 2079.57 44.68 o -3 -3 1 1656.53 1748.55 34.87 o -2 -3 1 2368.51 2424.63 46.79 o -1 -3 1 6801.83 7023.62 74.72 o 0 -3 1 794.57 783.98 25.36 o 1 -3 1 2994.46 3004.41 52.98 o 2 -3 1 1733.41 1769.53 39.40 o 3 -3 1 1683.24 1589.30 37.59 o 4 -3 1 1698.73 1517.90 39.40 o 5 -3 1 653.71 606.19 23.55 o 6 -3 1 1139.12 1163.18 33.21 o 7 -3 1 439.54 456.31 24.45 o 8 -3 1 311.57 288.76 26.11 o -8 -2 1 544.96 544.16 25.36 o -7 -2 1 685.69 671.10 24.15 o -6 -2 1 1057.82 1101.90 28.68 o -5 -2 1 2908.69 2946.14 61.13 o -4 -2 1 2492.74 2455.12 52.68 o -3 -2 1 2691.95 2600.93 53.43 o -2 -2 1 2806.11 2810.90 51.47 o -1 -2 1 1097.48 1091.48 23.55 o 0 -2 1 5485.67 5392.18 51.85 o 1 -2 1 96.45 107.32 9.36 o 2 -2 1 4403.05 4025.85 72.15 o 3 -2 1 3224.68 3213.62 67.77 o 4 -2 1 1730.45 1763.49 39.25 o 5 -2 1 1431.18 1436.84 33.81 o 6 -2 1 974.03 961.67 29.89 o 7 -2 1 646.01 660.99 25.66 o 8 -2 1 424.18 395.02 27.02 o -8 -1 1 661.86 713.82 27.02 o -7 -1 1 838.59 828.39 26.26 o -6 -1 1 688.23 736.91 22.49 o -5 -1 1 1661.17 1701.75 38.19 o -4 -1 1 3001.02 3049.69 59.93 o -3 -1 1 1537.28 1559.26 31.25 o -2 -1 1 9038.48 8817.15 80.76 o -1 -1 1 8325.24 8213.37 60.38 o 0 -1 1 9936.00 9258.71 174.72 o 1 -1 1 5598.44 5430.55 57.36 o 2 -1 1 1168.81 1140.39 26.72 o 3 -1 1 3695.41 3606.23 70.94 o 4 -1 1 1497.81 1488.47 35.92 o 5 -1 1 1500.67 1534.20 38.94 o 6 -1 1 529.34 494.34 22.64 o 7 -1 1 516.90 513.51 23.85 o 8 -1 1 363.35 424.76 24.45 o -9 0 1 267.38 265.21 25.66 o -8 0 1 646.39 709.74 25.96 o -7 0 1 708.10 700.23 23.40 o -6 0 1 1476.18 1531.19 36.68 o -5 0 1 2229.30 2291.34 51.77 o -4 0 1 3705.41 3854.53 71.85 o -3 0 1 9052.93 8592.69 98.57 o -2 0 1 1741.57 1819.49 36.23 o 0 0 1 8075.71 7580.77 81.13 o 2 0 1 4795.01 4697.10 63.40 o 3 0 1 1236.73 1216.31 27.77 o 4 0 1 1564.54 1547.34 38.04 o 5 0 1 988.48 941.75 27.92 o 6 0 1 409.90 429.74 19.32 o 7 0 1 482.11 514.27 21.89 o 8 0 1 402.88 416.91 26.72 o -9 1 1 260.90 269.44 25.06 o -8 1 1 643.91 608.61 26.42 o -7 1 1 1114.15 1061.90 30.49 o -6 1 1 1706.48 1601.37 40.76 o -5 1 1 2554.32 2515.35 52.38 o -4 1 1 3041.76 3087.43 59.77 o -3 1 1 8301.88 7666.80 98.72 o -1 1 1 2169.55 2272.17 35.17 o 0 1 1 5613.85 5592.04 85.21 o 1 1 1 3178.09 3152.49 43.77 o 2 1 1 4076.53 3977.70 61.28 o 3 1 1 1511.75 1573.75 32.30 o 4 1 1 3104.13 3062.37 59.32 o 5 1 1 1501.64 1572.54 36.08 o 6 1 1 887.05 919.10 27.47 o 7 1 1 464.98 470.04 22.49 o 8 1 1 261.17 284.08 23.85 o -9 2 1 360.81 394.87 25.96 o -8 2 1 352.13 366.65 23.40 o -7 2 1 740.43 725.74 25.06 o -6 2 1 1586.16 1575.71 39.85 o -5 2 1 871.41 782.20 26.26 o -4 2 1 3133.76 3014.67 58.11 o -3 2 1 2780.73 2574.22 53.59 o -2 2 1 5632.42 5852.59 77.59 o -1 2 1 5197.84 5416.36 59.17 o 0 2 1 5565.35 5589.15 44.83 o 1 2 1 8784.97 8434.05 78.19 o 2 2 1 5011.88 5053.18 72.91 o 3 2 1 2211.43 2141.61 43.92 o 4 2 1 1769.39 1764.40 37.89 o 5 2 1 1383.23 1332.24 35.02 o 6 2 1 858.45 870.65 25.96 o 7 2 1 581.98 563.93 26.26 o -9 3 1 337.86 371.78 26.87 o -8 3 1 351.27 350.49 24.91 o -7 3 1 643.85 621.59 24.30 o -6 3 1 957.64 952.31 29.28 o -5 3 1 1108.49 1075.63 30.94 o -4 3 1 1386.80 1331.33 35.17 o -3 3 1 3734.33 3961.25 70.49 o -2 3 1 6721.63 7303.62 90.87 o -1 3 1 8549.98 8780.92 85.74 o 0 3 1 3845.20 3881.48 41.04 o 1 3 1 6155.02 6080.36 76.23 o 2 3 1 2971.58 2940.11 57.06 o 3 3 1 3350.05 3370.90 69.28 o 4 3 1 911.21 916.99 24.75 o 5 3 1 707.45 737.22 22.34 o 6 3 1 704.15 672.16 24.91 o 7 3 1 286.48 310.95 20.83 o -9 4 1 244.84 268.98 25.66 o -8 4 1 310.57 286.64 26.11 o -7 4 1 831.37 832.16 29.43 o -6 4 1 1108.84 1084.09 31.25 o -5 4 1 2320.71 2176.02 50.26 o -4 4 1 2013.72 1960.62 46.04 o -3 4 1 1263.58 1268.39 32.45 o -2 4 1 2439.35 2655.42 50.57 o -1 4 1 3519.44 3569.55 63.55 o 0 4 1 2241.91 2249.13 30.80 o 1 4 1 2099.88 2099.19 45.28 o 2 4 1 2329.21 2342.97 46.94 o 3 4 1 1664.94 1604.54 35.62 o 4 4 1 1413.57 1410.58 35.32 o 5 4 1 603.99 619.78 21.74 o 6 4 1 819.95 766.35 26.87 o -8 5 1 480.46 497.36 27.92 o -7 5 1 423.53 447.85 24.30 o -6 5 1 610.91 587.48 25.36 o -5 5 1 1187.09 1274.58 34.72 o -4 5 1 1508.08 1557.90 37.74 o -3 5 1 1289.96 1268.99 31.70 o -2 5 1 1949.40 2099.49 47.40 o -1 5 1 1200.65 1162.73 28.53 o 0 5 1 2448.42 2473.61 36.55 o 1 5 1 736.18 713.37 20.38 o 2 5 1 1978.27 1959.57 43.47 o 3 5 1 1871.43 1741.60 43.17 o 4 5 1 1059.97 1089.37 28.38 o 5 5 1 970.48 978.73 28.68 o 6 5 1 391.81 418.87 22.49 o -8 6 1 389.25 422.04 29.59 o -7 6 1 405.89 430.95 25.66 o -6 6 1 425.85 419.93 24.30 o -5 6 1 744.27 816.01 26.87 o -4 6 1 897.62 927.41 29.43 o -3 6 1 918.69 1002.88 26.87 o -2 6 1 1391.95 1444.09 33.51 o -1 6 1 2060.21 2119.12 45.43 o 0 6 1 2177.30 2256.43 52.98 o 1 6 1 2129.38 2139.04 45.74 o 2 6 1 626.05 617.52 19.02 o 3 6 1 1026.32 1019.78 27.47 o 4 6 1 591.41 610.42 21.43 o 5 6 1 493.39 500.23 22.79 o -8 7 1 285.15 280.91 28.68 o -7 7 1 412.60 388.38 27.77 o -6 7 1 548.56 570.72 27.02 o -5 7 1 757.05 761.52 27.62 o -4 7 1 976.58 990.05 29.13 o -3 7 1 1659.60 1684.55 41.21 o -2 7 1 608.52 580.08 20.83 o -1 7 1 1031.48 1037.44 27.62 o 0 7 1 885.83 917.36 17.45 o 1 7 1 960.19 992.46 27.47 o 2 7 1 933.66 901.90 26.87 o 3 7 1 368.75 380.83 17.96 o 4 7 1 602.54 604.23 22.34 o -7 8 1 381.53 406.49 27.77 o -6 8 1 575.90 586.12 27.92 o -5 8 1 530.55 549.59 23.85 o -4 8 1 634.91 599.70 23.85 o -3 8 1 758.21 704.01 24.91 o -2 8 1 872.47 906.27 25.96 o -1 8 1 370.97 379.63 17.66 o 0 8 1 791.10 783.63 16.80 o 1 8 1 450.96 459.78 18.57 o 2 8 1 506.02 501.89 20.53 o 3 8 1 390.87 372.08 20.68 o 4 8 1 392.78 405.74 22.79 o -6 9 1 297.29 324.83 25.36 o -5 9 1 257.42 267.47 24.75 o -4 9 1 516.57 495.25 24.15 o -3 9 1 525.30 550.95 22.19 o -2 9 1 652.05 679.86 24.45 o -1 9 1 635.73 615.25 24.15 o 0 9 1 390.07 402.44 14.31 o 1 9 1 692.79 719.55 24.60 o 2 9 1 407.53 414.49 21.13 o -5 10 1 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