#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014764.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_2014764_Fobs loop_ _publ_author_name 'Zehnder, Ralph A.' 'Peper, Shane M.' 'Scott, Brian L.' 'Runde, Wolfgang H.' _publ_section_title ; Tetrapotassium dicarbonatodioxoperoxouranium(VI) 2.5-hydrate, K~4~[U(CO~3~)~2~O~2~(O~2~)]·2.5H~2~O ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i3 _journal_page_last i5 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.310 _cell_angle_gamma 90.000 _cell_length_a 6.9077 _cell_length_b 9.2332 _cell_length_c 21.8092 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7507 _[local]_cod_data_source_file ta1480Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ccd786 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 605.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 56242.09 65031.07 1416.82 o 4 0 0 252.27 359.94 100.80 o 6 0 0 129.02 259.17 90.75 o 1 1 0 759.98 623.81 28.28 o 2 1 0 21172.62 23245.22 309.65 o 3 1 0 7046.34 7253.26 153.32 o 4 1 0 30526.36 29538.54 570.62 o 5 1 0 9342.52 10035.18 182.54 o 6 1 0 26624.36 25829.48 423.17 o 7 1 0 660.27 720.24 141.55 o 0 2 0 63539.91 66616.13 832.67 o 1 2 0 28026.08 36662.09 398.76 o 2 2 0 14086.67 14488.95 134.85 o 3 2 0 70310.46 76202.20 839.13 o 4 2 0 64.01 152.18 98.44 o 5 2 0 62.29 7.12 136.89 o 6 2 0 1378.38 1268.75 121.84 o 7 2 0 8867.93 8722.41 241.87 o 8 2 0 3635.24 3835.96 258.48 o 1 3 0 4571.88 6181.32 82.07 o 2 3 0 6738.35 6289.52 84.37 o 3 3 0 41121.37 43254.69 403.72 o 4 3 0 10833.27 11570.35 273.43 o 5 3 0 32559.33 34735.73 672.32 o 6 3 0 5571.93 5740.08 203.34 o 7 3 0 4342.86 3860.25 255.15 o 8 3 0 732.22 983.03 216.90 o 0 4 0 82.23 455.74 60.13 o 1 4 0 38118.16 40429.76 482.02 o 2 4 0 1607.30 1721.01 57.39 o 3 4 0 22579.25 23087.03 240.38 o 4 4 0 60.71 24.46 49.03 o 5 4 0 24.10 -56.01 151.86 o 6 4 0 804.53 1027.60 196.61 o 7 4 0 13726.81 14252.71 504.99 o 8 4 0 54.08 360.28 213.90 o 1 5 0 9397.54 9716.33 129.30 o 2 5 0 389.49 429.73 53.94 o 3 5 0 15157.18 15302.46 196.24 o 4 5 0 1131.96 1110.88 68.64 o 5 5 0 24689.88 24563.01 713.90 o 6 5 0 795.07 1095.80 206.59 o 7 5 0 9744.24 10932.05 451.76 o 0 6 0 39401.41 41034.04 576.83 o 1 6 0 22666.30 23345.14 281.79 o 2 6 0 2791.45 2888.72 93.23 o 3 6 0 11214.71 11269.99 168.24 o 4 6 0 55.05 -0.79 69.07 o 5 6 0 128.82 326.34 194.94 o 6 6 0 45.93 161.34 200.60 o 7 6 0 4988.22 4612.74 328.34 o 1 7 0 1281.04 1388.75 80.82 o 2 7 0 1207.63 1253.74 78.66 o 3 7 0 6507.25 6540.92 132.14 o 4 7 0 12613.50 12754.67 214.37 o 5 7 0 11396.62 12099.37 497.00 o 6 7 0 5377.42 6498.95 386.89 o 0 8 0 24722.69 25806.79 515.56 o 1 8 0 4307.64 4879.07 123.91 o 2 8 0 8461.07 8312.06 159.14 o 3 8 0 187.20 386.99 77.38 o 4 8 0 50.41 -50.69 109.80 o 5 8 0 1.07 284.43 233.20 o 6 8 0 1600.25 1558.20 282.10 o 1 9 0 950.40 812.59 97.08 o 2 9 0 7578.98 7689.53 163.50 o 3 9 0 36.94 151.24 99.99 o 4 9 0 7777.84 7620.22 205.34 o 5 9 0 1961.85 1908.50 291.75 o 0 10 0 18210.38 20042.03 470.98 o 1 10 0 170.37 64.75 100.26 o 2 10 0 8947.05 9394.65 213.40 o 3 10 0 143.27 204.98 102.73 o 4 10 0 391.03 567.74 137.20 o 1 11 0 961.72 1095.09 123.83 o 2 11 0 8180.01 9244.82 226.54 o 3 11 0 909.65 1530.75 163.49 o -7 0 1 19437.73 18738.87 361.08 o -5 0 1 6573.94 6370.54 232.20 o -3 0 1 1166.10 954.08 84.50 o -1 0 1 15637.76 17978.02 291.28 o 1 0 1 100866.66 100278.95 2256.47 o 3 0 1 22758.33 21458.91 503.32 o 5 0 1 8745.88 8422.53 219.89 o -7 1 1 227.51 318.83 108.09 o -6 1 1 235.33 244.84 72.37 o -5 1 1 12910.36 12627.73 273.39 o -4 1 1 1656.62 1810.86 69.07 o -3 1 1 23804.25 24441.69 365.89 o -2 1 1 4375.12 5286.37 106.22 o -1 1 1 44859.63 51722.58 885.88 o 0 1 1 8952.76 7058.42 106.17 o 1 1 1 8422.14 9832.03 142.02 o 2 1 1 510.14 565.95 41.48 o 3 1 1 344.22 430.12 55.90 o 4 1 1 2574.55 2678.82 81.42 o 5 1 1 13220.97 13590.62 247.19 o 6 1 1 275.97 394.91 105.14 o 7 1 1 17758.19 17674.84 508.65 o -8 2 1 846.32 937.45 200.26 o -7 2 1 11469.12 11475.76 282.74 o -6 2 1 6306.64 6628.88 221.22 o -5 2 1 8828.57 9179.03 206.42 o -4 2 1 3841.28 3698.58 83.94 o -3 2 1 1175.20 1434.92 44.71 o -2 2 1 5036.87 5928.47 74.79 o -1 2 1 3475.32 4677.02 64.65 o 0 2 1 9638.03 11884.31 113.30 o 1 2 1 41088.11 48061.53 531.02 o 2 2 1 5738.11 5679.96 99.09 o 3 2 1 65568.73 74526.62 822.00 o 4 2 1 9912.60 10639.38 243.45 o 5 2 1 5389.80 6315.29 191.23 o 6 2 1 383.83 585.27 112.07 o 7 2 1 457.49 610.11 171.32 o 8 2 1 159.61 202.59 176.65 o -8 3 1 80.02 278.44 203.26 o -7 3 1 58.19 575.99 130.19 o -6 3 1 1405.63 1579.68 130.17 o -5 3 1 17940.84 18631.37 386.95 o -4 3 1 19612.51 19304.90 296.30 o -3 3 1 15059.91 15990.97 171.58 o -2 3 1 18503.34 19040.38 194.74 o -1 3 1 8772.40 10855.85 113.33 o 0 3 1 35004.30 41571.52 382.67 o 1 3 1 12320.20 15071.77 156.98 o 2 3 1 387.50 330.24 35.45 o 3 3 1 2746.40 3155.88 89.68 o 4 3 1 10314.00 11298.62 271.45 o 5 3 1 15868.74 17849.82 534.93 o 6 3 1 8141.35 7973.32 333.00 o 7 3 1 3508.55 3432.44 245.51 o 8 3 1 7607.98 7533.54 345.64 o -8 4 1 8708.32 8391.48 392.88 o -7 4 1 6212.64 6187.57 327.01 o -6 4 1 13369.28 13718.75 341.19 o -5 4 1 5621.33 5391.62 295.89 o -4 4 1 8857.09 9339.80 137.33 o -3 4 1 1800.76 2013.54 59.09 o -2 4 1 3699.48 3670.98 71.57 o -1 4 1 98.95 69.76 41.58 o 0 4 1 99465.55 116193.66 1027.21 o 1 4 1 5704.18 6791.36 95.80 o 2 4 1 28283.62 30570.91 365.94 o 3 4 1 9812.48 10341.67 138.68 o 4 4 1 13383.68 14191.17 463.74 o 5 4 1 1635.40 1536.25 205.92 o 6 4 1 5681.10 5645.33 300.73 o 7 4 1 110.16 -102.79 184.63 o 8 4 1 918.59 1087.82 227.21 o -7 5 1 201.40 566.53 212.57 o -6 5 1 2521.04 2530.25 238.52 o -5 5 1 32.71 49.86 78.58 o -4 5 1 12351.81 12478.29 175.50 o -3 5 1 49.08 123.10 75.25 o -2 5 1 48732.37 50872.29 529.17 o -1 5 1 1573.04 1790.69 61.86 o 0 5 1 30995.13 35828.88 381.80 o 1 5 1 6829.24 7515.71 110.86 o 2 5 1 387.93 288.96 50.44 o 3 5 1 7.08 37.62 51.65 o 4 5 1 3164.42 3473.27 101.49 o 5 5 1 331.94 316.03 178.64 o 6 5 1 20617.43 21854.78 673.31 o 7 5 1 142.66 556.88 215.23 o -7 6 1 1625.89 2109.43 265.13 o -6 6 1 8878.11 8368.20 398.20 o -5 6 1 961.90 979.17 127.58 o -4 6 1 16931.58 16336.21 361.24 o -3 6 1 285.06 269.30 62.28 o -2 6 1 392.18 433.15 60.59 o -1 6 1 106.80 150.71 58.03 o 0 6 1 55188.14 57758.09 550.13 o 1 6 1 6928.20 7172.66 128.01 o 2 6 1 26897.45 27542.73 321.78 o 3 6 1 7056.53 7263.49 130.29 o 4 6 1 12656.84 13102.08 231.76 o 5 6 1 1307.62 1104.78 210.58 o 6 6 1 7761.53 8309.98 405.85 o 7 6 1 1.85 399.86 235.86 o -6 7 1 2412.15 2418.14 272.79 o -5 7 1 5358.39 5736.54 195.63 o -4 7 1 21897.39 21560.53 309.39 o -3 7 1 8807.44 8905.96 156.24 o -2 7 1 46768.74 46434.14 512.52 o -1 7 1 6147.02 6833.60 134.62 o 0 7 1 5745.85 6088.18 126.78 o 1 7 1 3605.86 3966.81 105.68 o 2 7 1 18.72 48.56 66.40 o 3 7 1 536.92 542.19 103.73 o 4 7 1 597.32 671.94 92.67 o 5 7 1 6082.53 6252.11 363.94 o 6 7 1 11067.82 11830.24 509.64 o -6 8 1 1972.73 2300.71 305.72 o -5 8 1 7012.99 7220.34 459.08 o -4 8 1 1281.13 1449.85 116.73 o -3 8 1 1191.11 1015.42 85.95 o -2 8 1 128.89 144.25 72.38 o -1 8 1 907.55 934.79 81.00 o 0 8 1 10831.64 10900.16 204.41 o 1 8 1 20666.53 21477.19 287.04 o 2 8 1 11216.57 11578.53 192.13 o 3 8 1 31336.07 32634.46 502.36 o 4 8 1 1511.52 1663.35 231.79 o 5 8 1 1809.96 1731.52 270.12 o 6 8 1 709.57 561.54 260.48 o -5 9 1 16548.86 17112.20 408.46 o -4 9 1 322.88 524.82 112.71 o -3 9 1 18478.04 18273.30 269.95 o -2 9 1 894.33 1028.27 125.45 o -1 9 1 23327.20 22730.79 346.38 o 0 9 1 258.36 386.23 92.19 o 1 9 1 11265.44 11504.78 224.62 o 2 9 1 93.58 58.81 82.19 o 3 9 1 1400.60 1472.82 97.81 o 4 9 1 12.10 78.58 192.43 o 5 9 1 15218.85 15967.93 646.37 o -4 10 1 186.10 312.00 208.03 o -3 10 1 377.22 544.93 102.32 o -2 10 1 28.20 -3.84 158.74 o -1 10 1 3700.97 3740.80 146.20 o 0 10 1 1554.06 1783.29 119.69 o 1 10 1 13905.76 14458.50 271.98 o 2 10 1 36.59 111.46 101.25 o 3 10 1 20235.15 20549.24 305.70 o 4 10 1 340.52 616.08 164.89 o -3 11 1 7536.09 8291.25 256.24 o -2 11 1 6835.57 7285.75 203.41 o -1 11 1 8766.33 9027.66 224.69 o 0 11 1 2067.02 2295.77 138.28 o 1 11 1 4084.79 4445.55 166.38 o 2 11 1 109.21 620.57 122.20 o 3 11 1 705.85 687.50 132.92 o -6 0 2 22287.31 21547.73 560.21 o -4 0 2 84735.87 81194.62 1784.08 o -2 0 2 33477.21 38975.45 612.63 o 0 0 2 23100.70 13188.24 181.45 o 2 0 2 20665.52 22779.92 516.96 o 4 0 2 49502.67 53751.70 844.00 o 6 0 2 52416.50 56411.05 1280.10 o -8 1 2 5301.83 5202.63 284.60 o -7 1 2 405.20 592.61 108.90 o -6 1 2 6705.60 6421.82 186.61 o -5 1 2 2124.66 1949.23 127.24 o -4 1 2 8552.39 8923.70 153.72 o -3 1 2 54.00 178.23 38.43 o -2 1 2 109298.20 108459.87 1295.47 o -1 1 2 8845.99 10573.25 147.03 o 0 1 2 87401.98 86128.31 830.10 o 1 1 2 18081.54 18972.79 594.09 o 2 1 2 8997.02 10257.28 153.49 o 3 1 2 491.64 647.91 91.08 o 4 1 2 9466.45 10107.10 166.60 o 5 1 2 3219.94 3255.97 82.31 o 6 1 2 8192.31 8300.66 300.06 o 7 1 2 1660.06 1659.33 182.63 o -8 2 2 1273.40 1459.61 180.97 o -7 2 2 12648.84 12030.18 435.29 o -6 2 2 11195.93 10519.27 258.97 o -5 2 2 37766.34 35724.39 424.35 o -4 2 2 44611.67 44374.24 662.57 o -3 2 2 6761.81 6657.02 98.56 o -2 2 2 7808.66 7933.20 102.10 o -1 2 2 7087.01 9054.70 138.23 o 0 2 2 1695.33 3733.62 65.82 o 1 2 2 5131.42 4508.92 80.56 o 2 2 2 28902.83 33817.67 466.25 o 3 2 2 53169.38 63066.52 809.05 o 4 2 2 29513.05 31704.66 779.77 o 5 2 2 8883.26 10336.58 356.28 o 6 2 2 11556.84 12035.50 396.87 o 7 2 2 5198.00 5044.87 259.81 o 8 2 2 883.81 1233.86 195.94 o -8 3 2 1727.11 1708.75 160.55 o -7 3 2 4394.79 3910.15 207.25 o -6 3 2 824.09 853.47 119.45 o -5 3 2 2630.46 2850.79 104.87 o -4 3 2 3452.20 3829.36 84.95 o -3 3 2 1974.86 2166.23 67.39 o -2 3 2 4855.35 5415.91 80.21 o -1 3 2 39816.41 41822.92 453.59 o 0 3 2 13335.06 15428.37 163.34 o 1 3 2 162238.36 186335.81 1974.04 o 2 3 2 15390.35 17553.15 237.25 o 3 3 2 7638.33 8982.58 170.91 o 4 3 2 2000.55 2073.84 198.60 o 5 3 2 4369.77 5196.23 271.12 o 6 3 2 315.96 537.59 167.66 o 7 3 2 4699.73 5457.71 281.43 o 8 3 2 2241.11 2149.68 227.54 o -8 4 2 25.87 211.24 214.24 o -7 4 2 15563.04 15462.72 377.54 o -6 4 2 1979.31 2433.56 158.89 o -5 4 2 28725.06 27195.10 477.38 o -4 4 2 61.57 128.00 53.74 o -3 4 2 12070.07 11879.06 145.42 o -2 4 2 49.89 90.08 41.51 o -1 4 2 3343.44 3250.19 62.05 o 0 4 2 1635.23 1824.40 54.64 o 1 4 2 20313.70 23473.90 237.93 o 2 4 2 655.47 948.93 79.62 o 3 4 2 30492.55 31361.78 347.05 o 4 4 2 70.21 168.66 167.00 o 5 4 2 19410.05 20143.55 602.79 o 6 4 2 771.38 653.69 182.30 o 7 4 2 9037.07 9361.87 397.54 o 8 4 2 103.53 143.71 210.58 o -7 5 2 1908.35 2765.45 259.48 o -6 5 2 997.71 766.20 143.32 o -5 5 2 10.68 150.53 87.82 o -4 5 2 23.29 126.82 71.20 o -3 5 2 6043.18 6244.08 104.43 o -2 5 2 4440.20 4740.97 89.42 o -1 5 2 59961.81 63688.28 648.60 o 0 5 2 90.86 279.25 49.15 o 1 5 2 58893.76 62633.47 654.67 o 2 5 2 562.97 608.32 54.29 o 3 5 2 3994.99 4218.32 93.12 o 4 5 2 4791.40 5049.06 131.53 o 5 5 2 2975.33 2603.77 236.86 o 6 5 2 178.10 305.39 192.28 o 7 5 2 8575.83 8777.37 405.85 o -7 6 2 7500.60 7955.36 406.85 o -6 6 2 2481.55 2510.96 253.49 o -5 6 2 16365.10 15162.01 331.04 o -4 6 2 5335.48 5592.83 128.58 o -3 6 2 6270.97 6372.43 141.37 o -2 6 2 1746.71 1795.51 74.77 o -1 6 2 806.12 803.22 64.65 o 0 6 2 208.21 251.55 75.45 o 1 6 2 5058.54 5803.79 170.90 o 2 6 2 6535.61 7016.17 127.13 o 3 6 2 20719.19 21562.01 320.53 o 4 6 2 10120.98 10835.48 202.04 o 5 6 2 12772.52 13219.79 500.00 o 6 6 2 3658.12 3546.54 295.74 o 7 6 2 2082.37 1909.83 266.46 o -6 7 2 1317.36 1590.81 256.82 o -5 7 2 37.40 -52.28 118.60 o -4 7 2 3597.80 3695.36 116.70 o -3 7 2 8935.84 9142.51 213.28 o -2 7 2 8984.40 9349.80 161.18 o -1 7 2 10116.27 10187.13 168.57 o 0 7 2 13178.14 14172.22 206.55 o 1 7 2 11997.26 12616.12 192.39 o 2 7 2 3225.37 3358.64 100.15 o 3 7 2 6208.60 6276.29 129.79 o 4 7 2 61.06 -83.19 83.19 o 5 7 2 97.17 57.22 200.60 o 6 7 2 712.78 857.94 243.84 o -6 8 2 5647.49 5889.17 386.89 o -5 8 2 1609.29 1587.11 348.63 o -4 8 2 9722.29 9607.02 195.03 o -3 8 2 2251.49 2495.10 99.62 o -2 8 2 5060.42 5118.66 127.58 o -1 8 2 2898.08 3097.78 140.42 o 0 8 2 343.43 451.22 89.17 o 1 8 2 1665.34 1578.12 87.93 o 2 8 2 8540.05 8470.15 160.48 o 3 8 2 3085.62 3167.43 107.00 o 4 8 2 7075.95 7391.54 187.55 o 5 8 2 2250.46 2547.55 300.06 o 6 8 2 5329.08 5866.55 400.20 o -5 9 2 312.65 772.36 159.37 o -4 9 2 3158.52 3070.51 156.82 o -3 9 2 232.07 389.68 99.29 o -2 9 2 11735.35 12096.45 208.49 o -1 9 2 1417.41 1375.01 103.49 o 0 9 2 21860.43 22510.22 344.12 o 1 9 2 2595.01 2735.40 125.53 o 2 9 2 9311.36 9620.44 183.99 o 3 9 2 46.16 80.94 84.63 o 4 9 2 620.06 574.61 123.23 o 5 9 2 1.15 -152.69 280.44 o -5 10 2 131.42 -76.85 225.88 o -4 10 2 14415.50 15421.42 326.41 o -3 10 2 938.17 1220.42 116.73 o -2 10 2 2373.73 2449.78 129.33 o -1 10 2 39.01 177.51 101.74 o 0 10 2 1452.27 1362.97 114.50 o 1 10 2 182.15 132.85 102.47 o 2 10 2 3980.16 4116.70 252.37 o 3 10 2 257.36 514.05 101.42 o 4 10 2 8664.19 8673.50 238.03 o -3 11 2 447.91 1108.70 171.23 o -2 11 2 11120.33 11199.62 247.68 o -1 11 2 2542.08 2564.94 157.59 o 0 11 2 9384.87 9301.99 227.31 o 1 11 2 1148.24 1366.25 129.84 o 2 11 2 6422.86 6742.12 196.91 o 3 11 2 191.55 301.12 191.75 o 4 11 2 662.72 546.24 355.29 o -7 0 3 3975.42 3777.08 195.94 o -5 0 3 17813.83 16363.80 445.44 o -3 0 3 14614.82 16006.86 303.91 o -1 0 3 97794.63 87105.02 1840.50 o 1 0 3 20314.03 19696.11 456.08 o 3 0 3 7543.15 8159.28 225.21 o 5 0 3 17223.27 18523.80 475.38 o -8 1 3 1912.22 1751.52 141.22 o -7 1 3 6340.53 5403.64 180.05 o -6 1 3 1465.56 1242.34 102.39 o -5 1 3 20603.43 19176.08 358.55 o -4 1 3 398.67 495.03 64.10 o -3 1 3 2131.26 2467.17 60.00 o -2 1 3 5029.10 5479.30 116.74 o -1 1 3 38590.00 40346.05 528.50 o 0 1 3 765.38 1972.47 39.90 o 1 1 3 57889.46 62837.92 1190.72 o 2 1 3 2393.45 3158.54 87.22 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