#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218150.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_2218150_Fobs loop_ _publ_author_name 'Kawasaki, Takeshi' 'Kitazawa, Takafumi' _publ_section_title ; Aquadioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate ; _journal_coeditor_code HK2447 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m673 _journal_page_last m674 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.162 _cell_angle_beta 82.111 _cell_angle_gamma 86.130 _cell_length_a 8.1860 _cell_length_b 8.3977 _cell_length_c 13.6631 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7493 _[local]_cod_data_source_file hk2447Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kawa181_p-1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 266.75 _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 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 122.85 133.29 4.30 o 2 0 0 4491.55 4455.27 98.32 o 3 0 0 348.67 372.49 14.75 o 4 0 0 9505.33 9197.58 182.89 o 5 0 0 588.74 566.55 23.31 o 6 0 0 5957.45 5723.39 140.90 o 7 0 0 633.63 584.62 69.80 o 8 0 0 2010.12 1872.13 97.63 o 9 0 0 333.66 385.86 24.69 o 10 0 0 258.22 271.77 24.53 o -10 1 0 299.20 294.35 24.77 o -9 1 0 217.06 161.67 38.59 o -8 1 0 1836.84 1726.34 48.17 o -7 1 0 731.17 740.32 26.74 o -6 1 0 3288.17 3162.72 113.64 o -5 1 0 221.35 192.62 16.79 o -4 1 0 8004.33 7821.00 137.91 o -3 1 0 592.98 592.27 17.21 o -2 1 0 29097.79 29553.72 510.63 o -1 1 0 37.07 51.77 5.92 o 0 1 0 33096.01 34955.32 1621.55 o 1 1 0 0.65 3.79 4.69 o 2 1 0 24131.05 24368.22 525.23 o 3 1 0 196.23 174.24 7.69 o 4 1 0 7200.55 6719.66 118.61 o 5 1 0 1411.07 1425.60 39.97 o 6 1 0 3825.35 3838.56 83.23 o 7 1 0 261.50 295.74 23.84 o 8 1 0 2046.99 1955.54 57.86 o 9 1 0 506.83 489.92 26.89 o 10 1 0 284.76 214.48 21.92 o -10 2 0 289.35 296.95 60.10 o -9 2 0 293.20 321.72 25.02 o -8 2 0 955.15 965.70 33.51 o -7 2 0 460.17 503.40 30.15 o -6 2 0 3372.46 3284.41 73.90 o -5 2 0 1446.27 1431.45 31.11 o -4 2 0 6204.51 6130.77 109.26 o -3 2 0 656.30 644.62 20.92 o -2 2 0 10549.57 10352.79 179.55 o -1 2 0 2503.12 2738.80 54.17 o 0 2 0 27575.44 29039.12 769.59 o 1 2 0 345.51 378.69 11.25 o 2 2 0 11919.74 12265.21 235.35 o 3 2 0 4.45 7.93 3.98 o 4 2 0 6118.96 5708.42 102.19 o 5 2 0 354.43 363.41 13.58 o 6 2 0 4927.03 4766.13 89.19 o 7 2 0 227.61 259.63 16.79 o 8 2 0 1220.64 1103.96 39.60 o 9 2 0 334.07 355.14 23.63 o 10 2 0 403.42 378.69 26.81 o -10 3 0 185.24 175.29 74.97 o -9 3 0 338.55 287.99 45.43 o -8 3 0 1226.39 1258.76 39.35 o -7 3 0 415.45 476.20 22.78 o -6 3 0 2166.42 2218.00 72.69 o -5 3 0 992.13 955.77 23.76 o -4 3 0 6547.30 6549.94 116.59 o -3 3 0 2682.47 2769.07 52.51 o -2 3 0 9487.33 9579.05 166.09 o -1 3 0 359.53 329.63 23.18 o 0 3 0 20425.53 21294.99 360.96 o 1 3 0 188.76 195.06 7.82 o 2 3 0 12581.67 13119.86 251.49 o 3 3 0 712.24 717.77 29.66 o 4 3 0 9072.62 9124.17 278.94 o 5 3 0 203.29 195.07 10.86 o 6 3 0 3697.38 3653.35 78.50 o 7 3 0 388.81 382.14 26.93 o 8 3 0 1386.12 1208.84 40.26 o 9 3 0 197.99 257.51 21.02 o 10 3 0 471.87 453.42 29.50 o -9 4 0 153.62 89.72 66.25 o -8 4 0 813.93 855.49 95.75 o -7 4 0 647.09 672.23 27.63 o -6 4 0 2557.30 2672.75 62.72 o -5 4 0 290.64 265.88 17.90 o -4 4 0 2932.51 2917.56 56.63 o -3 4 0 160.80 158.24 23.55 o -2 4 0 8467.33 8777.08 153.52 o -1 4 0 947.04 1028.23 36.33 o 0 4 0 15247.89 15852.94 457.86 o 1 4 0 299.56 264.36 31.13 o 2 4 0 12067.84 12616.62 243.36 o 3 4 0 97.66 84.42 23.51 o 4 4 0 4781.45 4782.53 122.68 o 5 4 0 150.57 125.67 22.33 o 6 4 0 2810.44 2632.26 59.76 o 7 4 0 201.87 196.03 68.49 o 8 4 0 1592.65 1445.16 46.78 o 9 4 0 232.30 186.61 18.50 o 10 4 0 289.94 217.58 23.22 o -9 5 0 154.47 191.83 74.56 o -8 5 0 468.12 515.59 86.05 o -7 5 0 376.76 514.78 80.59 o -6 5 0 1780.03 2129.44 136.91 o -5 5 0 180.15 197.62 51.50 o -4 5 0 1516.04 1562.45 34.38 o -3 5 0 215.08 218.63 18.21 o -2 5 0 5457.78 5517.56 99.47 o -1 5 0 246.48 243.17 8.03 o 0 5 0 11248.74 12222.24 391.54 o 1 5 0 58.18 59.96 13.31 o 2 5 0 5886.48 5482.23 99.37 o 3 5 0 90.26 83.61 7.54 o 4 5 0 2435.56 2284.04 52.18 o 5 5 0 77.30 76.68 15.12 o 6 5 0 2748.90 2747.83 63.48 o 7 5 0 76.50 77.65 24.16 o 8 5 0 848.74 920.61 35.61 o 9 5 0 105.12 98.69 15.89 o -8 6 0 420.01 541.02 97.30 o -7 6 0 337.33 398.57 80.59 o -6 6 0 706.36 1002.67 96.97 o -5 6 0 319.38 322.05 61.04 o -4 6 0 1788.72 1910.89 75.83 o -3 6 0 116.48 105.73 23.34 o -2 6 0 6206.88 6309.03 184.88 o -1 6 0 884.48 976.47 31.80 o 0 6 0 3699.98 3726.11 130.13 o 1 6 0 154.72 159.66 10.65 o 2 6 0 5469.49 5282.25 109.16 o 3 6 0 40.74 36.18 12.92 o 4 6 0 2772.55 2635.43 59.64 o 5 6 0 1.96 2.20 7.89 o 6 6 0 1584.98 1504.69 40.39 o 7 6 0 31.95 53.48 11.73 o 8 6 0 655.35 648.26 29.42 o 9 6 0 57.40 108.71 17.52 o -8 7 0 245.10 248.55 86.05 o -7 7 0 136.44 275.11 82.88 o -6 7 0 891.56 1026.95 106.02 o -5 7 0 238.77 270.14 64.62 o -4 7 0 957.79 1038.55 77.62 o -3 7 0 351.43 382.65 37.18 o -2 7 0 3925.08 4233.09 135.69 o -1 7 0 214.48 173.65 29.03 o 0 7 0 4143.48 4100.48 131.51 o 1 7 0 8.14 0.71 7.72 o 2 7 0 2663.88 2784.28 132.20 o 3 7 0 10.22 13.34 7.48 o 4 7 0 2056.24 1916.80 75.42 o 5 7 0 16.48 5.98 8.58 o 6 7 0 1407.19 1311.03 37.49 o 7 7 0 38.15 10.70 43.56 o 8 7 0 405.00 444.53 23.92 o -7 8 0 100.09 159.07 77.66 o -6 8 0 382.26 417.64 84.67 o -5 8 0 174.10 210.25 66.82 o -4 8 0 785.71 876.95 56.21 o -3 8 0 174.34 172.11 33.32 o -2 8 0 1757.70 1808.51 90.41 o -1 8 0 58.72 85.30 30.25 o 0 8 0 2029.21 2082.34 223.69 o 1 8 0 36.90 32.19 45.23 o 2 8 0 1935.10 1830.29 118.16 o 3 8 0 16.50 3.39 13.09 o 4 8 0 1154.52 1037.04 30.64 o 5 8 0 4.09 2.47 20.66 o 6 8 0 633.01 671.52 27.30 o 7 8 0 97.41 132.27 14.87 o -5 9 0 66.99 90.29 65.52 o -4 9 0 329.18 306.73 73.67 o -3 9 0 162.09 200.54 35.83 o -2 9 0 686.83 813.53 55.90 o -1 9 0 55.93 97.34 46.41 o 0 9 0 1591.60 1562.35 105.21 o 1 9 0 96.88 20.70 45.06 o 2 9 0 903.70 746.87 87.03 o 3 9 0 1.03 -4.40 53.21 o 4 9 0 652.10 623.00 84.83 o 5 9 0 0.17 -29.34 51.18 o 6 9 0 393.33 350.82 71.71 o -4 10 0 274.56 285.79 78.07 o -3 10 0 84.51 41.78 34.93 o -2 10 0 536.97 476.07 65.11 o -1 10 0 44.83 -17.68 47.02 o 0 10 0 654.01 555.12 74.24 o 1 10 0 75.30 60.55 55.33 o 2 10 0 785.61 763.49 92.82 o 3 10 0 2.04 18.82 57.94 o 4 10 0 375.05 403.46 78.96 o 5 10 0 2.52 6.11 58.76 o -1 11 0 54.73 41.48 51.26 o 0 11 0 373.18 415.36 73.59 o 1 11 0 7.13 31.05 56.39 o 2 11 0 374.63 439.64 84.83 o -2 -11 1 2.25 0.24 60.30 o -1 -11 1 351.12 319.28 74.08 o 0 -11 1 33.86 86.79 58.67 o 1 -11 1 321.52 294.26 68.62 o -5 -10 1 385.20 368.58 78.39 o -4 -10 1 1.13 73.42 62.18 o -3 -10 1 489.97 422.12 80.51 o -2 -10 1 37.84 -5.54 55.98 o -1 -10 1 691.52 661.95 83.37 o 0 -10 1 71.83 15.16 48.81 o 1 -10 1 609.67 600.43 71.55 o 2 -10 1 55.94 61.36 44.49 o 3 -10 1 453.64 463.23 50.74 o 4 -10 1 97.60 58.10 63.97 o -6 -9 1 2.11 -35.29 57.70 o -5 -9 1 486.62 441.31 45.38 o -4 -9 1 3.45 27.79 55.41 o -3 -9 1 825.59 1021.74 101.05 o -2 -9 1 35.52 25.67 52.89 o -1 -9 1 1113.92 1287.80 104.47 o 0 -9 1 81.37 31.37 45.39 o 1 -9 1 1349.76 1464.88 101.54 o 2 -9 1 80.86 89.05 36.02 o 3 -9 1 461.03 531.53 47.73 o 4 -9 1 161.75 127.29 63.32 o 5 -9 1 390.43 415.69 85.32 o -7 -8 1 501.64 478.25 24.39 o -6 -8 1 39.12 34.58 11.33 o -5 -8 1 813.07 752.78 26.86 o -4 -8 1 4.37 -4.17 4.59 o -3 -8 1 1599.43 1616.93 38.71 o -2 -8 1 7.34 -23.39 45.39 o -1 -8 1 2412.48 2341.89 136.42 o 0 -8 1 25.23 -25.63 27.04 o 1 -8 1 1993.76 2066.09 86.14 o 2 -8 1 199.86 201.44 35.78 o 3 -8 1 1075.12 1152.79 62.83 o 4 -8 1 126.83 88.50 55.98 o 5 -8 1 706.10 836.10 100.56 o 6 -8 1 111.16 143.42 72.45 o -8 -7 1 78.96 83.34 17.48 o -7 -7 1 796.39 826.33 39.16 o -6 -7 1 15.10 19.42 15.97 o -5 -7 1 1982.64 1891.49 48.20 o -4 -7 1 79.75 68.21 39.97 o -3 -7 1 2290.27 2349.62 47.49 o -2 -7 1 28.92 19.74 12.49 o -1 -7 1 3767.65 3865.81 129.05 o 0 -7 1 32.23 17.85 5.97 o 1 -7 1 4261.49 4111.39 234.29 o 2 -7 1 211.77 206.09 40.18 o 3 -7 1 2046.64 2273.09 88.44 o 4 -7 1 357.61 365.27 37.33 o 5 -7 1 979.54 1120.67 104.72 o 6 -7 1 157.86 162.66 69.76 o 7 -7 1 468.26 484.55 91.35 o 8 -7 1 138.11 210.49 85.81 o -9 -6 1 340.88 334.77 24.61 o -8 -6 1 47.26 51.67 12.29 o -7 -6 1 1488.40 1460.59 42.01 o -6 -6 1 104.77 91.21 27.63 o -5 -6 1 1203.46 1124.74 31.99 o -4 -6 1 94.58 68.80 9.25 o -3 -6 1 5610.02 5462.05 113.12 o -2 -6 1 37.79 37.28 5.79 o -1 -6 1 3407.67 3539.48 68.25 o 0 -6 1 378.95 396.88 11.09 o 1 -6 1 6288.21 6451.33 115.93 o 2 -6 1 129.05 116.70 14.46 o 3 -6 1 2590.97 2767.22 95.43 o 4 -6 1 402.90 387.43 34.17 o 5 -6 1 1847.25 1914.06 125.25 o 6 -6 1 399.61 437.12 75.22 o 7 -6 1 395.24 405.09 83.69 o 8 -6 1 247.82 258.25 85.08 o -9 -5 1 407.06 382.52 24.77 o -8 -5 1 41.35 31.29 13.28 o -7 -5 1 1644.42 1446.32 40.37 o -6 -5 1 489.59 458.80 19.97 o -5 -5 1 2208.49 2131.18 62.99 o -4 -5 1 172.01 178.17 21.27 o -3 -5 1 3958.90 4047.33 85.23 o -2 -5 1 30.83 22.78 7.77 o -1 -5 1 6436.32 6454.93 103.75 o 0 -5 1 116.87 127.88 9.97 o 1 -5 1 10097.80 10785.55 187.25 o 2 -5 1 75.15 88.10 10.49 o 3 -5 1 2720.01 2759.93 54.64 o 4 -5 1 130.75 150.27 14.44 o 5 -5 1 2665.26 2690.68 110.30 o 6 -5 1 1023.31 1139.00 103.98 o 7 -5 1 776.12 901.94 99.34 o 8 -5 1 101.91 27.54 62.26 o 9 -5 1 301.83 394.99 88.25 o -10 -4 1 72.73 93.39 18.74 o -9 -4 1 544.14 519.10 28.44 o -8 -4 1 319.28 336.97 21.51 o -7 -4 1 2288.47 2247.02 55.23 o -6 -4 1 199.49 187.23 22.17 o -5 -4 1 3155.95 3057.33 67.29 o -4 -4 1 334.92 346.40 14.60 o -3 -4 1 4991.96 4841.60 98.81 o -2 -4 1 8.09 10.63 7.88 o -1 -4 1 16923.49 18035.76 282.70 o 0 -4 1 133.88 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156.25 161.43 15.89 o -7 -2 1 2150.99 2012.10 55.90 o -6 -2 1 136.89 119.05 28.44 o -5 -2 1 6021.16 5842.80 105.14 o -4 -2 1 656.41 626.69 16.72 o -3 -2 1 8100.84 7971.30 138.64 o -2 -2 1 147.53 145.10 7.07 o -1 -2 1 13771.28 14507.57 250.04 o 0 -2 1 52.21 37.51 11.45 o 1 -2 1 19594.36 20675.95 355.34 o 2 -2 1 2556.97 2649.74 65.53 o 3 -2 1 13691.72 14194.54 268.79 o 4 -2 1 21.49 19.93 5.25 o 5 -2 1 4303.24 4402.57 95.11 o 6 -2 1 536.06 490.47 20.55 o 7 -2 1 1277.89 1255.03 37.62 o 8 -2 1 322.03 338.00 28.48 o 9 -2 1 808.77 757.47 31.82 o 10 -2 1 193.02 225.42 22.33 o -10 -1 1 176.00 172.11 20.86 o -9 -1 1 1045.99 964.77 37.81 o -8 -1 1 230.86 272.42 19.23 o -7 -1 1 2751.21 2700.65 89.80 o -6 -1 1 652.53 618.32 21.02 o -5 -1 1 4807.66 4573.45 95.70 o -4 -1 1 1199.99 1135.44 27.43 o -3 -1 1 10266.22 10233.91 176.94 o -2 -1 1 1610.38 1515.08 37.40 o -1 -1 1 36521.63 38652.16 738.86 o 0 -1 1 633.07 703.00 13.75 o 1 -1 1 8653.51 9287.23 203.71 o 2 -1 1 254.67 260.34 17.79 o 3 -1 1 17057.69 16523.81 435.08 o 4 -1 1 16.15 13.36 12.22 o 5 -1 1 6274.33 6273.06 129.51 o 6 -1 1 417.13 362.22 44.62 o 7 -1 1 1344.21 1340.21 39.34 o 8 -1 1 441.74 440.10 22.53 o 9 -1 1 925.81 940.75 35.19 o 10 -1 1 132.72 135.35 30.15 o -10 0 1 170.92 204.22 21.35 o -9 0 1 998.10 932.75 37.40 o -8 0 1 423.71 449.82 36.51 o -7 0 1 2964.76 2721.15 238.85 o -6 0 1 809.43 760.87 24.26 o -5 0 1 7668.11 7399.87 207.60 o -4 0 1 574.24 533.96 16.42 o -3 0 1 12067.77 11664.10 230.28 o -2 0 1 117.12 117.75 6.52 o -1 0 1 30129.74 34117.72 773.27 o 0 0 1 5.33 10.10 1.87 o 1 0 1 30541.73 28792.16 788.26 o 2 0 1 160.45 153.61 7.28 o 3 0 1 11106.04 10506.45 208.16 o 4 0 1 496.15 477.81 18.78 o 5 0 1 5736.39 5558.11 115.37 o 6 0 1 530.19 553.75 41.28 o 7 0 1 3118.46 3123.83 73.32 o 8 0 1 560.90 604.85 34.96 o 9 0 1 719.59 738.25 78.60 o 10 0 1 131.45 171.86 20.62 o -10 1 1 112.37 144.65 19.23 o -9 1 1 951.71 944.51 61.97 o -8 1 1 563.84 621.32 40.54 o -7 1 1 2190.13 2080.76 65.68 o -6 1 1 795.20 768.56 20.58 o -5 1 1 5810.04 5838.98 104.85 o -4 1 1 35.32 43.67 11.65 o -3 1 1 9523.11 9709.77 167.92 o -2 1 1 238.26 222.80 7.24 o -1 1 1 30770.26 30888.69 897.54 o 0 1 1 1013.62 1138.26 17.98 o 1 1 1 9487.63 9911.71 189.38 o 2 1 1 2978.34 3066.34 63.29 o 3 1 1 14508.70 13724.51 314.95 o 4 1 1 2213.63 2280.49 78.95 o 5 1 1 6711.26 6510.81 116.90 o 6 1 1 387.72 395.47 18.34 o 7 1 1 1769.02 1699.52 45.44 o 8 1 1 416.55 414.94 21.94 o 9 1 1 856.69 734.72 33.09 o 10 1 1 186.19 202.51 20.94 o -10 2 1 166.54 135.51 37.81 o -9 2 1 717.15 676.78 29.67 o -8 2 1 438.51 477.23 23.71 o -7 2 1 1231.83 1211.04 75.58 o -6 2 1 1073.21 1101.32 31.16 o -5 2 1 5847.99 5931.84 106.84 o -4 2 1 248.16 262.13 9.96 o -3 2 1 8665.65 8686.56 150.57 o -2 2 1 812.54 800.96 18.28 o -1 2 1 11023.38 11079.40 344.71 o 0 2 1 309.74 290.05 17.97 o 1 2 1 19376.58 20350.42 388.15 o 2 2 1 259.92 283.39 20.21 o 3 2 1 18193.27 18669.55 650.10 o 4 2 1 1763.93 1833.70 36.87 o 5 2 1 4489.48 4635.46 85.44 o 6 2 1 212.71 203.24 21.36 o 7 2 1 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