#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180843 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/74/2017427.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_2017427_Fobs loop_ _publ_author_name 'Grigoriev, Mikhail S.' 'Krot, Nikolai N.' _publ_section_title ; Novel heptavalent actinide compounds: tetrasodium dihydroxidotetraoxidoneptunate(VII) hydroxide dihydrate and its plutonium analogue ; _journal_coeditor_code FA3208 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i91 _journal_page_last i93 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.007 _cell_angle_beta 101.224 _cell_angle_gamma 105.760 _cell_length_a 5.9177 _cell_length_b 8.0736 _cell_length_c 10.8696 _exptl_crystal_F_000 434.00 _reflns_d_resolution_high 0.5529 _cod_data_source_file fa3208IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' d4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.10 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 7297.86 7737.36 78.00 o 1 0 0 7571.86 7885.95 49.51 o 2 0 0 420.57 473.30 23.36 o 2 0 0 405.35 502.40 31.38 o 2 0 0 832.43 854.23 85.26 o 3 0 0 1925.60 1905.23 44.48 o 3 0 0 2492.86 2216.74 145.60 o 3 0 0 1855.92 1827.85 58.72 o 4 0 0 4415.98 4478.54 71.45 o 4 0 0 4256.18 4142.34 91.53 o 5 0 0 1561.43 1499.10 59.82 o 5 0 0 1620.05 1602.35 60.20 o 6 0 0 357.51 351.82 53.74 o 6 0 0 344.58 371.76 47.09 o 7 0 0 2956.96 3003.23 96.04 o 7 0 0 3067.98 3005.55 125.23 o 8 0 0 1488.20 1567.65 87.54 o 8 0 0 1544.07 1597.46 143.13 o 9 0 0 66.56 53.31 99.98 o 9 0 0 64.15 62.81 65.04 o -10 1 0 597.92 600.53 112.99 o -10 1 0 620.37 492.34 214.77 o -9 1 0 274.89 312.51 75.24 o -9 1 0 285.21 153.95 167.53 o -8 1 0 330.42 313.70 59.53 o -8 1 0 342.82 494.90 100.97 o -7 1 0 3050.68 3183.24 126.09 o -7 1 0 2940.29 3073.30 91.86 o -6 1 0 1771.76 1773.77 72.92 o -6 1 0 1707.64 1645.79 67.70 o -5 1 0 146.05 187.14 34.09 o -5 1 0 151.53 182.49 34.80 o -4 1 0 2549.11 2516.68 49.18 o -4 1 0 2456.87 2467.40 55.69 o -3 1 0 2197.80 2160.39 41.30 o -3 1 0 2118.27 2061.60 49.85 o -2 1 0 1161.43 1092.54 33.94 o -2 1 0 1205.04 1105.59 38.31 o -2 1 0 8300.75 7910.11 169.43 o -1 1 0 467.07 487.12 36.27 o -1 1 0 450.17 496.33 34.47 o -1 1 0 917.24 994.22 73.06 o 0 1 0 13451.31 14076.36 133.78 o 1 1 0 7561.76 9221.12 63.71 o 1 1 0 17245.32 18243.29 146.36 o 2 1 0 9210.11 9308.00 71.21 o 3 1 0 2893.37 2893.18 60.01 o 3 1 0 2480.63 2634.36 121.72 o 4 1 0 4731.41 4547.04 87.40 o 4 1 0 4710.67 4696.82 189.18 o 5 1 0 6059.91 5970.33 146.79 o 5 1 0 3173.66 3040.40 138.34 o 5 1 0 3058.82 3011.15 191.98 o 6 1 0 2690.29 2721.76 160.55 o 6 1 0 1.37 113.32 77.29 o 6 1 0 1.42 53.03 112.70 o 7 1 0 921.45 924.25 86.26 o 7 1 0 956.04 935.97 117.83 o 7 1 0 1562.87 1707.31 269.84 o 8 1 0 1180.70 1201.73 89.49 o 8 1 0 1225.03 1371.06 141.04 o 9 1 0 339.67 393.60 90.10 o 9 1 0 352.42 239.45 115.88 o -10 2 0 987.57 1107.83 109.23 o -10 2 0 1024.65 1020.43 242.78 o -9 2 0 1103.41 1185.82 91.43 o -9 2 0 1144.83 998.88 216.14 o -8 2 0 7.24 -3.80 57.39 o -8 2 0 7.52 1.42 99.98 o -7 2 0 1680.46 1668.39 89.06 o -7 2 0 1619.65 1584.98 71.83 o -6 2 0 2893.69 2809.16 74.29 o -6 2 0 3002.33 3009.49 91.34 o -5 2 0 1710.52 1643.75 56.82 o -5 2 0 1774.74 1725.16 63.99 o -4 2 0 357.84 387.57 26.30 o -4 2 0 371.27 392.79 29.96 o -3 2 0 7885.74 7713.05 63.99 o -3 2 0 8181.81 7949.09 89.20 o -2 2 0 27802.55 28471.97 135.11 o -2 2 0 26796.49 27192.96 115.36 o -1 2 0 1651.24 1687.37 30.86 o -1 2 0 1591.49 1673.13 34.13 o 0 2 0 2283.04 2342.55 67.51 o 0 2 0 2368.75 2454.63 44.62 o 1 2 0 3560.66 3484.17 43.86 o 1 2 0 3431.81 3466.13 57.73 o 2 2 0 8560.68 8545.49 105.01 o 3 2 0 6353.50 6266.03 93.14 o 4 2 0 2629.25 2610.25 77.81 o 5 2 0 7032.42 6776.37 141.56 o 6 2 0 1983.00 1973.73 134.02 o 7 2 0 1469.83 1558.96 156.00 o 8 2 0 567.21 541.33 180.73 o 8 2 0 2498.14 2525.60 210.11 o 8 2 0 588.51 560.32 213.82 o 9 2 0 439.41 459.39 138.43 o 9 2 0 702.10 670.36 250.04 o 9 2 0 455.91 575.23 234.33 o -10 3 0 548.00 618.24 215.38 o -10 3 0 528.17 410.12 213.34 o -9 3 0 2070.09 2259.04 110.71 o -9 3 0 2147.81 2271.10 279.00 o -8 3 0 530.23 540.05 108.67 o -8 3 0 511.04 531.70 67.89 o -7 3 0 301.27 302.54 53.41 o -7 3 0 312.58 278.90 82.79 o -6 3 0 1470.13 1398.64 56.97 o -6 3 0 1525.33 1538.26 89.82 o -5 3 0 763.21 702.65 55.07 o -5 3 0 735.59 762.51 37.69 o -4 3 0 335.37 332.55 41.35 o -4 3 0 323.23 334.21 28.34 o -3 3 0 3149.67 3190.46 65.84 o -3 3 0 3035.69 3093.04 64.09 o -2 3 0 23891.61 24331.15 104.58 o -2 3 0 24788.62 25897.38 108.43 o -1 3 0 2844.57 2737.57 45.91 o -1 3 0 2951.37 2923.28 46.00 o 0 3 0 0.56 14.81 26.35 o 0 3 0 0.59 -6.74 17.09 o 1 3 0 5184.88 5247.93 61.00 o 1 3 0 5379.54 5243.37 70.64 o 2 3 0 6622.91 6453.88 86.16 o 2 3 0 6383.25 6482.18 101.31 o 2 3 0 7143.23 6892.15 236.70 o 3 3 0 2920.10 2927.22 87.44 o 3 3 0 1464.70 1913.58 164.73 o 4 3 0 3109.47 3088.87 91.43 o 5 3 0 4212.71 4022.09 122.29 o 6 3 0 2839.10 2753.42 140.71 o 7 3 0 287.59 133.30 123.33 o 8 3 0 1352.68 1503.89 162.50 o -10 4 0 991.61 1124.39 316.03 o -9 4 0 1313.63 1293.35 228.34 o -9 4 0 2472.84 2453.35 407.89 o -8 4 0 1906.44 1970.83 142.23 o -8 4 0 1837.45 1669.86 158.65 o -7 4 0 524.58 516.69 77.95 o -7 4 0 505.59 497.47 62.71 o -6 4 0 1247.15 1265.86 67.60 o -6 4 0 1293.97 1237.33 73.63 o -5 4 0 2789.38 2719.39 84.45 o -5 4 0 2688.45 2706.47 51.60 o -4 4 0 4389.72 4295.58 64.71 o -4 4 0 4554.53 4526.06 82.22 o -3 4 0 15.04 36.98 21.13 o -3 4 0 14.49 33.47 20.41 o -2 4 0 4538.14 4608.76 55.45 o -2 4 0 4708.53 4710.40 50.89 o -1 4 0 3540.59 3604.09 47.90 o -1 4 0 3673.52 3638.56 57.44 o 0 4 0 1926.61 1943.92 60.86 o 0 4 0 1998.95 1906.79 38.83 o 1 4 0 385.68 400.58 41.54 o 1 4 0 400.16 422.60 36.51 o 2 4 0 4879.30 4761.43 78.85 o 2 4 0 4702.73 4648.02 77.43 o 3 4 0 6578.36 6388.89 141.61 o 3 4 0 6825.34 6717.50 119.68 o 3 4 0 8118.50 7736.84 207.12 o 4 4 0 330.85 223.26 121.39 o 4 4 0 374.94 327.99 91.76 o 5 4 0 1879.05 1743.39 137.34 o 6 4 0 4511.33 4347.32 177.50 o 7 4 0 1509.08 1449.92 138.62 o 8 4 0 57.53 148.21 122.91 o -10 5 0 107.30 14.67 183.67 o -9 5 0 1504.62 1680.59 225.83 o -8 5 0 2692.92 2503.53 228.91 o -7 5 0 727.15 837.94 101.83 o -7 5 0 700.84 719.50 113.70 o -7 5 0 1631.63 1676.22 292.43 o -6 5 0 14.96 66.22 44.20 o -6 5 0 14.42 -6.12 48.04 o -5 5 0 2836.57 2816.80 77.57 o -5 5 0 2733.93 2707.09 74.63 o -4 5 0 10925.14 10957.30 83.88 o -4 5 0 10529.80 10621.86 97.18 o -3 5 0 829.78 815.82 36.60 o -3 5 0 860.93 908.77 38.07 o -2 5 0 1204.85 1224.28 40.16 o -2 5 0 1250.09 1263.96 42.06 o -1 5 0 3798.64 3728.61 66.89 o -1 5 0 3661.18 3662.86 54.88 o 0 5 0 2240.90 2284.11 73.25 o 0 5 0 2325.03 2269.39 59.53 o 1 5 0 329.55 296.28 46.90 o 1 5 0 341.92 315.74 40.30 o 2 5 0 1888.39 1805.77 64.90 o 2 5 0 1820.05 1732.66 81.70 o 3 5 0 7023.48 7021.37 108.95 o 3 5 0 6769.32 6779.26 136.10 o 4 5 0 1780.00 1759.39 95.66 o 4 5 0 1715.59 1595.89 76.53 o 4 5 0 3051.60 3061.29 267.08 o 5 5 0 102.51 257.49 150.20 o 6 5 0 1291.27 1382.93 160.79 o 7 5 0 2127.76 2164.24 173.23 o -10 6 0 1011.29 891.44 230.67 o -9 6 0 0.44 85.69 134.21 o -8 6 0 1318.37 1454.28 140.42 o -7 6 0 3306.11 3299.12 113.98 o -6 6 0 4256.50 4198.92 116.21 o -5 6 0 563.30 517.64 92.33 o -5 6 0 542.91 487.12 89.06 o -5 6 0 1106.21 1089.83 102.11 o -4 6 0 4475.42 4362.66 65.42 o -4 6 0 4643.45 4628.98 68.31 o -3 6 0 2260.75 2306.66 64.23 o -3 6 0 2178.95 2239.25 62.52 o -2 6 0 690.28 728.80 40.07 o -2 6 0 716.20 748.69 38.31 o -1 6 0 2524.95 2579.44 68.69 o -1 6 0 2433.58 2425.20 73.06 o 0 6 0 4672.35 4658.08 85.12 o 0 6 0 4503.28 4510.30 101.54 o 1 6 0 2432.15 2421.49 75.29 o 1 6 0 2344.14 2381.33 87.26 o 2 6 0 3.80 9.49 36.74 o 2 6 0 3.67 3.32 46.67 o 3 6 0 1811.52 1717.52 95.47 o 3 6 0 1879.53 1761.67 75.58 o 4 6 0 2121.49 2188.31 102.92 o 4 6 0 2201.14 2133.38 108.43 o 5 6 0 261.89 259.82 72.82 o 5 6 0 271.72 294.38 96.84 o 6 6 0 99.25 42.20 222.32 o 6 6 0 95.66 203.94 115.69 o 6 6 0 395.10 517.50 193.45 o 7 6 0 917.52 1003.43 178.17 o -10 7 0 1977.24 1935.70 289.73 o -9 7 0 1366.27 1449.25 238.93 o -8 7 0 438.16 372.85 142.47 o -7 7 0 1656.10 1601.02 105.58 o -6 7 0 7419.89 7347.42 144.41 o -5 7 0 4637.36 4553.93 98.98 o -4 7 0 3698.67 3596.02 91.15 o -4 7 0 1875.07 1878.31 175.51 o -3 7 0 1990.33 1973.26 115.83 o -3 7 0 1968.73 2120.23 92.71 o -3 7 0 1897.49 1917.90 88.87 o -2 7 0 850.33 919.74 59.86 o -2 7 0 882.25 914.09 47.28 o -1 7 0 103.50 82.79 47.09 o -1 7 0 107.39 153.81 51.94 o 0 7 0 3735.41 3607.89 102.07 o 0 7 0 3600.24 3556.52 98.55 o 1 7 0 5977.52 6058.29 130.41 o 1 7 0 6201.95 6168.90 133.87 o 2 7 0 548.28 523.20 66.51 o 2 7 0 568.87 542.04 59.82 o 3 7 0 425.37 440.60 72.16 o 3 7 0 441.34 399.29 70.83 o 4 7 0 1583.14 1575.91 97.94 o 4 7 0 1642.58 1777.62 126.09 o 5 7 0 767.86 740.86 89.77 o 5 7 0 796.69 974.05 135.72 o 6 7 0 103.17 46.81 99.65 o 6 7 0 99.43 52.93 118.02 o -10 8 0 756.45 517.31 265.42 o -10 8 0 811.47 601.29 414.82 o -10 8 0 729.08 517.55 274.77 o -9 8 0 1768.15 1950.90 392.70 o -9 8 0 701.91 397.87 245.77 o -8 8 0 2018.36 2162.62 232.66 o -7 8 0 1676.21 1644.03 131.31 o -6 8 0 3854.74 3745.18 138.24 o -5 8 0 1941.88 1945.10 86.26 o -4 8 0 3208.13 3233.14 89.25 o -3 8 0 4613.93 4674.36 102.26 o -2 8 0 2175.22 2243.85 110.33 o -1 8 0 672.69 582.44 164.11 o -1 8 0 1355.34 1470.76 127.32 o 0 8 0 660.55 635.19 94.57 o 0 8 0 685.35 703.31 97.18 o 0 8 0 2500.52 2450.12 263.85 o 1 8 0 2921.30 2836.55 108.90 o 1 8 0 3030.98 2888.67 111.18 o 2 8 0 1351.04 1376.05 95.14 o 2 8 0 1302.15 1317.75 92.81 o 3 8 0 43.68 76.81 69.50 o 3 8 0 45.32 51.84 67.60 o 4 8 0 550.39 591.89 103.35 o 4 8 0 530.47 611.59 84.60 o 5 8 0 1156.42 1108.73 114.22 o 5 8 0 1199.83 1130.52 135.68 o 6 8 0 599.74 319.25 116.40 o 6 8 0 578.04 556.24 124.14 o -9 9 0 1022.14 947.18 252.70 o -9 9 0 1060.51 868.09 170.38 o -8 9 0 786.08 844.45 123.57 o -8 9 0 1601.68 1770.31 356.00 o -8 9 0 815.60 787.29 121.67 o -7 9 0 2066.76 1991.44 224.45 o -7 9 0 121.15 45.62 160.13 o -7 9 0 116.76 155.66 155.52 o -6 9 0 2569.69 2651.88 123.43 o -5 9 0 1924.10 1996.42 92.10 o -4 9 0 536.55 547.46 73.96 o -3 9 0 4764.77 4710.92 115.22 o -2 9 0 4415.10 4534.89 137.72 o -1 9 0 3876.52 3946.23 153.62 o 0 9 0 66.31 162.17 125.23 o 1 9 0 2258.77 2151.04 166.68 o 2 9 0 4670.78 4567.98 250.56 o 2 9 0 1926.87 2041.66 168.39 o 2 9 0 1857.15 2212.80 225.40 o 3 9 0 321.95 325.24 85.74 o 3 9 0 334.04 268.84 93.57 o 4 9 0 6.95 -31.00 78.71 o 4 9 0 7.21 -32.95 87.07 o 5 9 0 938.16 1054.47 141.33 o 5 9 0 904.21 873.17 115.03 o -9 10 0 734.84 806.90 183.20 o -9 10 0 708.25 652.89 172.56 o -8 10 0 2117.65 2116.43 160.93 o -8 10 0 2197.16 2246.56 143.04 o -7 10 0 164.41 129.22 82.37 o -7 10 0 158.46 246.38 103.21 o -6 10 0 1443.30 1458.03 166.91 o -6 10 0 237.30 203.61 113.98 o -6 10 0 228.72 64.85 108.52 o -5 10 0 895.98 1234.34 209.64 o -5 10 0 3541.75 3624.74 147.55 o -5 10 0 863.56 1000.49 217.90 o -4 10 0 1777.46 1853.43 114.50 o -3 10 0 18.28 41.54 83.98 o -2 10 0 2065.02 2068.20 119.87 o -1 10 0 3977.27 3908.06 124.62 o 0 10 0 1572.82 1689.42 142.09 o 1 10 0 344.71 206.22 135.11 o 2 10 0 1119.01 1265.01 167.44 o 3 10 0 1428.26 1584.74 239.12 o 3 10 0 721.54 668.61 214.01 o 4 10 0 1178.98 1384.92 351.77 o 4 10 0 160.78 214.24 196.11 o -8 11 0 1660.24 1907.36 207.50 o -8 11 0 1600.16 1613.65 159.13 o -7 11 0 870.89 838.28 159.46 o -7 11 0 839.38 818.72 126.18 o -6 11 0 13.57 158.42 97.60 o -6 11 0 14.08 43.06 81.61 o -5 11 0 909.57 1034.67 109.05 o -5 11 0 876.66 890.78 110.47 o -5 11 0 2107.93 2165.05 297.46 o -4 11 0 1682.67 1694.35 181.77 o -4 11 0 3072.90 3009.40 179.78 o -4 11 0 1745.84 1718.56 238.65 o -3 11 0 2856.76 2791.31 174.84 o -3 11 0 1039.49 1335.22 227.44 o -3 11 0 1001.87 839.51 233.76 o -2 11 0 309.32 261.62 119.06 o -1 11 0 1700.73 1643.46 155.05 o 0 11 0 2679.24 2797.38 156.61 o 1 11 0 1827.12 1721.17 146.60 o 2 11 0 736.66 834.15 151.25 o 3 11 0 966.79 1280.58 229.29 o -8 12 0 482.26 478.24 127.99 o -8 12 0 500.36 552.25 169.34 o -7 12 0 865.18 898.66 164.73 o -7 12 0 833.88 755.39 171.00 o -6 12 0 191.12 278.86 142.70 o -6 12 0 198.29 246.76 96.23 o -5 12 0 157.13 141.56 94.33 o -5 12 0 163.03 119.77 73.44 o -4 12 0 989.93 1003.58 98.84 o -4 12 0 1027.10 1144.57 103.78 o -3 12 0 1553.23 1631.50 166.91 o -3 12 0 1497.03 1431.97 261.01 o -3 12 0 2543.75 2611.67 328.27 o -2 12 0 62.22 -40.78 170.29 o -2 12 0 59.97 97.79 183.29 o -2 12 0 1376.34 1435.34 213.34 o -1 12 0 1160.46 1012.07 172.66 o -1 12 0 508.26 684.65 233.04 o 0 12 0 861.66 786.53 163.59 o 1 12 0 625.66 567.30 140.85 o 2 12 0 946.97 1192.33 185.24 o -7 13 0 637.50 601.72 176.93 o -7 13 0 661.43 809.13 165.49 o -6 13 0 1013.13 1011.12 131.97 o -6 13 0 1051.17 1111.01 130.17 o -5 13 0 147.34 230.10 105.82 o -5 13 0 152.87 180.68 92.05 o -4 13 0 361.27 354.81 112.32 o -4 13 0 374.83 453.46 104.35 o -3 13 0 1179.76 1100.85 112.89 o -3 13 0 1224.06 1404.15 137.15 o -2 13 0 632.75 702.88 113.37 o -2 13 0 1303.77 1307.02 334.30 o -2 13 0 656.51 605.75 149.92 o -1 13 0 1060.95 1101.18 236.51 o -1 13 0 0.03 -182.49 182.49 o 0 13 0 377.35 158.94 207.88 o 0 13 0 890.99 1022.56 231.62 o -4 14 0 5.80 29.39 93.09 o -4 14 0 5.59 107.86 106.91 o -3 14 0 648.74 584.49 101.45 o -3 14 0 673.10 592.27 143.23 o 2 -14 1 51.05 115.22 105.67 o 2 -14 1 49.21 -29.29 94.57 o 3 -14 1 528.79 525.38 100.69 o 3 -14 1 548.64 587.33 120.15 o 4 -14 1 998.36 834.95 131.50 o 4 -14 1 1035.84 1009.75 129.27 o 5 -14 1 724.11 780.45 130.12 o 5 -14 1 751.29 923.54 159.03 o 0 -13 1 672.71 764.17 225.64 o 0 -13 1 305.12 206.17 202.28 o 0 -13 1 294.08 296.14 222.74 o 1 -13 1 1341.61 1550.56 241.92 o 1 -13 1 1266.10 1013.92 262.62 o 1 -13 1 1313.64 1417.49 275.48 o 2 -13 1 492.65 463.33 106.39 o 2 -13 1 1183.10 987.15 319.35 o 2 -13 1 511.14 481.52 141.71 o 3 -13 1 18.54 13.01 86.07 o 3 -13 1 19.24 78.47 114.17 o 3 -13 1 911.55 997.74 328.08 o 4 -13 1 624.57 548.31 105.82 o 4 -13 1 601.96 669.13 96.18 o 5 -13 1 1468.42 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