#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207612.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_2207612_Fobs loop_ _publ_author_name 'Yang, Lin' 'Jiang, Ning-Yi' 'Chen, Xue-Hui' 'Li, Song-Lin' _publ_section_title ; Dinitratodioxo[3-(triphenylphosphonio)propionato]uranium(VI) ; _journal_coeditor_code NG6220 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2578 _journal_page_last m2579 _journal_volume 61 _journal_year 2005 _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 95.420 _cell_angle_gamma 90.000 _cell_length_a 13.8800 _cell_length_b 9.8600 _cell_length_c 17.9620 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.8095 _[local]_cod_data_source_file ng6220Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [UO2(NO3)2L], L = triphenyphosphinopropionate in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.76 _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 3 0 0 59062.35 48144.81 1717.43 o 4 0 0 10020.00 9264.55 987.61 o 5 0 0 45914.06 39776.62 1277.97 o 6 0 0 35.38 -142.82 142.82 o 7 0 0 15162.07 14369.45 921.77 o 8 0 0 13706.72 14105.16 1972.98 o 9 0 0 5049.09 4636.21 586.98 o 10 0 0 14431.95 14296.32 1647.12 o 11 0 0 73.93 222.96 284.56 o 12 0 0 19181.24 20638.30 658.67 o 13 0 0 3612.60 4093.77 362.61 o 14 0 0 9987.07 11789.57 1881.47 o 15 0 0 5095.01 6089.72 436.11 o 16 0 0 222.22 431.61 373.24 o 17 0 0 1910.26 2121.13 424.68 o 1 1 0 44561.63 47147.96 1138.46 o 2 1 0 52248.18 50448.77 617.85 o 3 1 0 11454.25 11103.46 367.92 o 4 1 0 35424.32 29443.69 1565.52 o 5 1 0 1512.98 1440.47 159.46 o 6 1 0 45646.66 40345.63 2083.63 o 7 1 0 4469.38 4397.74 284.77 o 8 1 0 15666.72 15173.58 592.74 o 9 1 0 5174.91 4827.59 191.63 o 10 1 0 3043.05 2768.40 207.78 o 11 1 0 6746.96 6993.47 462.28 o 12 1 0 173.17 291.46 195.75 o 13 1 0 2548.67 2786.73 405.90 o 14 1 0 2569.18 2988.71 323.43 o 15 1 0 235.79 85.32 247.72 o 16 1 0 2784.47 3269.43 292.26 o 17 1 0 155.01 162.93 569.13 o 0 2 0 102401.58 99334.12 1372.60 o 1 2 0 2996.81 3167.56 626.04 o 2 2 0 17033.88 18213.17 575.98 o 3 2 0 24735.66 26214.20 1055.68 o 4 2 0 42173.29 42268.80 2139.25 o 5 2 0 26771.26 24152.31 1847.99 o 6 2 0 2240.66 2403.58 178.25 o 7 2 0 12481.10 11413.51 1111.47 o 8 2 0 8788.44 8225.17 1099.20 o 9 2 0 2076.76 2353.86 266.71 o 10 2 0 14785.61 14413.87 1524.37 o 11 2 0 21.76 -176.32 262.68 o 12 2 0 8032.26 8270.62 861.50 o 13 2 0 2857.25 2983.89 342.92 o 14 2 0 2622.72 2572.35 377.03 o 15 2 0 2728.48 3715.64 1001.00 o 16 2 0 206.64 789.50 375.45 o 1 3 0 702.54 595.39 79.69 o 2 3 0 2493.91 2841.29 319.16 o 3 3 0 4585.35 4760.19 156.02 o 4 3 0 139.60 69.47 120.72 o 5 3 0 15355.79 16897.05 524.96 o 6 3 0 9291.65 8799.27 740.98 o 7 3 0 468.84 182.33 220.96 o 8 3 0 3710.16 4020.35 725.36 o 9 3 0 1954.78 2124.18 319.16 o 10 3 0 8.43 267.41 247.93 o 11 3 0 423.49 -259.60 284.60 o 12 3 0 313.08 92.66 295.11 o 13 3 0 538.30 491.65 321.94 o 14 3 0 230.52 414.94 369.38 o 15 3 0 124.86 93.65 367.35 o 16 3 0 163.45 111.74 383.02 o 0 4 0 469.81 647.24 129.45 o 1 4 0 9.68 61.99 81.26 o 2 4 0 13.93 -3.53 90.73 o 3 4 0 152.71 392.89 104.87 o 4 4 0 681.85 894.42 270.06 o 5 4 0 7.26 -154.64 154.64 o 6 4 0 87.64 97.55 166.49 o 7 4 0 272.40 375.13 195.67 o 8 4 0 11.09 319.09 216.96 o 9 4 0 123.88 390.24 267.83 o 10 4 0 6.49 -69.37 305.77 o 11 4 0 477.04 912.84 274.60 o 12 4 0 148.14 638.49 293.41 o 13 4 0 66.81 93.55 425.17 o 14 4 0 210.47 161.44 364.52 o 15 4 0 9.80 491.71 374.10 o 16 4 0 20.72 715.80 376.19 o 1 5 0 4617.18 5205.71 665.10 o 2 5 0 5487.39 5571.43 735.40 o 3 5 0 799.28 1062.18 282.33 o 4 5 0 19389.79 20598.73 746.69 o 5 5 0 395.39 352.64 167.29 o 6 5 0 10561.96 10957.70 1319.04 o 7 5 0 135.55 -15.33 223.21 o 8 5 0 7901.35 7588.36 494.36 o 9 5 0 3012.17 2597.45 301.32 o 10 5 0 1850.26 2190.12 677.37 o 11 5 0 2555.81 2100.09 336.14 o 12 5 0 256.69 -47.17 362.68 o 13 5 0 458.34 661.66 440.80 o 14 5 0 614.42 938.72 373.94 o 15 5 0 9.42 -362.89 389.80 o 0 6 0 30080.50 31594.44 1533.30 o 1 6 0 1173.59 1026.66 144.40 o 2 6 0 19694.68 17011.77 2369.14 o 3 6 0 2143.03 1927.32 435.22 o 4 6 0 10157.54 8935.51 1048.98 o 5 6 0 5299.47 5065.66 242.22 o 6 6 0 586.44 309.80 210.47 o 7 6 0 2793.41 2809.54 364.91 o 8 6 0 4800.87 4450.45 541.23 o 9 6 0 510.92 405.18 387.23 o 10 6 0 7628.36 7853.78 386.50 o 11 6 0 459.68 923.05 296.65 o 12 6 0 3466.80 3550.59 399.51 o 13 6 0 394.01 646.96 359.33 o 14 6 0 1382.95 1131.23 398.37 o 1 7 0 19617.80 20929.23 1782.15 o 2 7 0 6440.24 6647.56 363.80 o 3 7 0 6838.03 6569.64 1065.72 o 4 7 0 20600.83 18279.03 822.45 o 5 7 0 35.52 104.85 206.72 o 6 7 0 19511.64 19465.84 1118.17 o 7 7 0 1435.29 1894.65 455.30 o 8 7 0 8990.32 9188.01 379.43 o 9 7 0 3926.22 4483.13 614.88 o 10 7 0 2467.19 2387.49 336.72 o 11 7 0 3589.83 3815.71 707.50 o 12 7 0 146.39 111.01 341.67 o 13 7 0 1495.12 1165.81 477.62 o 0 8 0 22388.81 23238.30 899.45 o 1 8 0 354.06 466.23 186.89 o 2 8 0 13191.68 11803.37 889.40 o 3 8 0 7159.62 6676.29 823.56 o 4 8 0 5385.28 4856.59 499.94 o 5 8 0 11331.71 10939.98 618.23 o 6 8 0 4.59 -82.05 232.58 o 7 8 0 4069.16 4163.24 891.63 o 8 8 0 4621.09 4636.86 348.77 o 9 8 0 1917.89 1517.95 331.01 o 10 8 0 4825.05 5006.03 394.39 o 11 8 0 14.37 199.59 343.23 o 12 8 0 3598.25 3957.38 429.12 o 1 9 0 6986.32 6683.86 362.68 o 2 9 0 2722.11 2711.23 231.98 o 3 9 0 3841.36 3775.19 258.00 o 4 9 0 4399.51 4515.37 537.88 o 5 9 0 220.83 331.89 236.66 o 6 9 0 5649.63 5874.94 377.19 o 7 9 0 118.81 17.38 429.64 o 8 9 0 2495.36 2752.33 332.20 o 9 9 0 1747.57 2255.56 582.52 o 10 9 0 337.63 378.61 350.87 o 11 9 0 1970.26 1897.48 608.19 o 0 10 0 3238.33 3879.00 374.96 o 1 10 0 44.01 126.39 393.93 o 2 10 0 2581.69 2378.35 276.75 o 3 10 0 698.08 671.58 343.71 o 4 10 0 640.01 687.41 256.16 o 5 10 0 2962.56 2328.73 311.66 o 6 10 0 4.29 394.67 353.75 o 7 10 0 1724.41 2069.82 335.87 o 8 10 0 273.12 203.87 332.59 o 9 10 0 559.82 453.51 352.59 o 1 11 0 824.75 970.72 269.85 o 2 11 0 49.95 -46.92 260.90 o 3 11 0 760.69 700.81 277.76 o 4 11 0 123.00 289.20 279.32 o 5 11 0 71.09 -74.06 309.21 o 6 11 0 10.49 144.64 347.06 o 7 11 0 5.46 302.58 334.56 o 0 12 0 553.52 968.63 421.82 o 1 12 0 4.45 -478.74 478.74 o 2 12 0 200.97 211.49 301.97 o -17 1 1 0.17 -542.35 542.35 o -16 1 1 699.16 723.84 265.07 o -15 1 1 264.55 309.97 237.29 o -14 1 1 71.16 -184.84 223.14 o -13 1 1 1278.51 1502.15 354.68 o -12 1 1 34.88 213.75 220.35 o -11 1 1 1618.23 1837.20 199.43 o -10 1 1 1134.43 1586.95 233.26 o -9 1 1 660.78 222.97 146.61 o -8 1 1 6025.69 5498.17 335.35 o -7 1 1 21.90 4.98 110.51 o -6 1 1 5550.12 5135.48 268.67 o -5 1 1 216.79 245.75 88.09 o -4 1 1 17635.73 16906.22 559.24 o -3 1 1 2309.95 2144.02 86.66 o -2 1 1 6565.03 5847.54 393.34 o -1 1 1 15946.44 17285.43 813.71 o 0 1 1 1435.10 1636.99 153.98 o 1 1 1 12495.46 11999.33 559.56 o 2 1 1 182.66 173.37 52.70 o 3 1 1 444.36 432.77 78.51 o 4 1 1 10341.46 9904.66 262.67 o 5 1 1 2039.94 2110.76 106.24 o 6 1 1 8246.08 7591.57 322.47 o 7 1 1 9555.04 9792.68 340.18 o 8 1 1 2075.60 2002.84 146.38 o 9 1 1 3212.84 3227.08 182.35 o 10 1 1 1835.40 2070.43 184.09 o 11 1 1 2621.92 2941.51 343.08 o 12 1 1 21.26 287.74 189.80 o 13 1 1 1975.23 2161.68 241.47 o 14 1 1 259.29 166.31 230.42 o 15 1 1 24.94 -108.16 266.73 o 16 1 1 810.61 634.87 267.45 o -16 2 1 169.61 216.49 444.14 o -15 2 1 1098.53 1509.78 533.42 o -14 2 1 3887.00 3928.79 392.06 o -13 2 1 51.10 253.67 301.70 o -12 2 1 9179.41 10133.62 2210.67 o -11 2 1 212.78 102.49 266.49 o -10 2 1 8316.45 8066.86 1403.85 o -9 2 1 4981.00 4352.95 415.13 o -8 2 1 8978.65 7873.99 1967.40 o -7 2 1 19759.76 18279.75 2369.14 o -6 2 1 7018.99 7662.58 518.91 o -5 2 1 21717.45 19267.00 1378.18 o -4 2 1 3050.32 2981.50 171.85 o -3 2 1 2005.47 2201.89 297.96 o -2 2 1 6985.81 6696.46 506.64 o -1 2 1 5968.52 6081.86 285.68 o 0 2 1 89667.49 99218.05 1327.97 o 1 2 1 8452.23 9108.91 350.40 o 2 2 1 106280.98 105832.26 2447.25 o 3 2 1 4378.81 4114.27 283.45 o 4 2 1 1717.17 1676.79 248.85 o 5 2 1 27290.37 26257.78 3196.05 o 6 2 1 286.90 427.83 152.47 o 7 2 1 26905.31 25097.62 1487.55 o 8 2 1 1642.36 1695.01 218.72 o 9 2 1 954.96 1083.42 234.16 o 10 2 1 8167.21 8488.28 425.17 o 11 2 1 1.32 -266.21 266.21 o 12 2 1 4453.84 5042.67 508.87 o 13 2 1 2037.85 2089.61 487.67 o 14 2 1 4258.02 4779.89 665.10 o 15 2 1 3314.15 3824.40 420.31 o 16 2 1 661.45 962.52 403.97 o -16 3 1 3725.62 4918.04 772.23 o -15 3 1 1472.99 1738.78 698.58 o -14 3 1 3529.05 4336.58 778.92 o -13 3 1 3732.29 3931.82 663.98 o -12 3 1 248.91 751.51 279.72 o -11 3 1 7590.61 7645.03 1129.33 o -10 3 1 1521.74 1670.46 266.03 o -9 3 1 8226.38 7866.38 1504.28 o -8 3 1 22428.18 21951.97 3306.52 o -7 3 1 1247.88 948.67 195.39 o -6 3 1 49306.49 48163.27 1545.40 o -5 3 1 6420.36 5903.32 264.91 o -4 3 1 48669.88 49085.76 1300.15 o -3 3 1 16961.46 16255.37 597.03 o -2 3 1 31111.23 33690.17 1075.76 o -1 3 1 4717.98 4660.16 238.81 o 0 3 1 2924.65 3095.54 512.22 o 1 3 1 24652.23 25982.51 645.57 o 2 3 1 29040.17 30055.86 778.54 o 3 3 1 4580.78 4956.97 256.67 o 4 3 1 56950.12 59661.75 2895.86 o 5 3 1 31.12 95.56 140.13 o 6 3 1 52360.63 46883.18 2478.50 o 7 3 1 14018.27 12615.18 495.20 o 8 3 1 14479.60 13220.44 1224.18 o 9 3 1 19915.96 19320.74 1028.90 o 10 3 1 5268.84 5524.45 958.59 o 11 3 1 10320.23 10916.16 648.36 o 12 3 1 19.89 257.73 447.49 o 13 3 1 3821.37 4246.25 385.16 o 14 3 1 881.57 1170.06 359.03 o 15 3 1 691.24 640.92 476.51 o 16 3 1 1823.45 1949.92 575.82 o -16 4 1 98.33 367.07 415.05 o -15 4 1 1190.43 1260.38 778.92 o -14 4 1 3015.44 3508.07 392.17 o -13 4 1 192.33 -220.46 343.87 o -12 4 1 11260.28 12575.30 2254.20 o -11 4 1 175.88 114.09 284.31 o -10 4 1 17094.25 18315.59 3249.61 o -9 4 1 12817.68 12816.61 929.58 o -8 4 1 24928.17 24586.03 1995.30 o -7 4 1 20701.97 21206.23 1113.71 o -6 4 1 664.35 783.46 300.19 o -5 4 1 41845.16 42400.40 1387.10 o -4 4 1 25340.56 28842.29 920.21 o -3 4 1 17469.19 17297.87 2702.80 o -2 4 1 18033.72 18979.88 928.46 o -1 4 1 769.94 656.34 95.24 o 0 4 1 43430.19 45819.38 4416.88 o 1 4 1 19072.94 20918.31 675.14 o 2 4 1 44417.20 47820.05 2884.70 o 3 4 1 31764.91 33745.15 3104.54 o 4 4 1 16170.05 18080.33 947.43 o 5 4 1 48402.05 48895.47 1536.30 o 6 4 1 638.33 285.95 187.16 o 7 4 1 25430.62 24788.71 2260.89 o 8 4 1 9547.30 8681.41 747.68 o 9 4 1 1409.40 1511.68 258.69 o 10 4 1 18937.70 18040.90 950.78 o 11 4 1 30.36 -184.78 289.44 o 12 4 1 8257.68 8801.94 424.10 o 13 4 1 2680.16 3247.09 377.08 o 14 4 1 3585.11 4127.32 429.10 o 15 4 1 3876.03 5304.89 1217.49 o 16 4 1 515.53 777.92 418.48 o -15 5 1 561.02 873.54 435.22 o -14 5 1 1471.10 1881.33 583.64 o -13 5 1 2938.79 3317.10 390.60 o -12 5 1 143.14 381.85 303.00 o -11 5 1 7803.69 8856.32 1444.02 o -10 5 1 1265.64 1294.54 279.38 o -9 5 1 5591.86 5805.64 1304.53 o -8 5 1 16341.05 16221.56 651.71 o -7 5 1 2323.62 2767.99 323.62 o -6 5 1 36165.55 37322.11 1290.90 o -5 5 1 267.97 459.05 206.45 o -4 5 1 30035.80 30788.73 1468.57 o -3 5 1 18537.40 19522.22 1026.66 o -2 5 1 9448.43 9815.79 508.87 o -1 5 1 28928.34 28480.84 3546.45 o 0 5 1 292.50 357.41 164.04 o 1 5 1 17810.41 17113.43 674.03 o 2 5 1 2680.17 2638.68 142.68 o 3 5 1 1426.02 1549.97 219.84 o 4 5 1 10397.95 11132.56 356.66 o 5 5 1 526.47 528.16 167.08 o 6 5 1 23228.14 24005.68 830.77 o 7 5 1 7712.78 7572.39 498.82 o 8 5 1 9877.26 9851.97 368.50 o 9 5 1 11021.49 10146.60 438.65 o 10 5 1 1919.70 1859.74 300.86 o 11 5 1 8025.89 8414.51 414.92 o 12 5 1 136.93 125.56 324.37 o 13 5 1 2890.27 3285.68 385.45 o 14 5 1 1170.98 2024.37 373.22 o 15 5 1 258.85 296.92 388.86 o -14 6 1 908.07 432.27 663.98 o -13 6 1 186.05 529.39 348.77 o -12 6 1 3235.52 2732.20 701.93 o -11 6 1 226.97 -473.16 473.16 o -10 6 1 3915.55 4067.63 345.61 o -9 6 1 3724.19 3476.91 314.21 o -8 6 1 5731.16 5686.10 332.14 o -7 6 1 4889.00 4993.67 291.26 o -6 6 1 767.68 926.41 210.84 o -5 6 1 13768.95 13271.63 1517.68 o -4 6 1 1211.75 829.19 178.31 o -3 6 1 11470.49 9950.85 2256.43 o -2 6 1 8933.27 7016.47 1448.49 o -1 6 1 2160.46 2069.58 256.67 o 0 6 1 14245.81 15289.15 544.24 o 1 6 1 4473.15 4205.17 178.31 o 2 6 1 9527.12 8942.36 1030.01 o 3 6 1 6284.46 6438.26 284.56 o 4 6 1 462.45 166.33 191.94 o 5 6 1 9126.88 8819.09 371.01 o 6 6 1 54.16 81.67 208.57 o 7 6 1 8546.07 9146.19 501.06 o 8 6 1 1176.99 1303.78 261.75 o 9 6 1 1516.92 1096.27 284.60 o 10 6 1 7149.48 6913.55 1072.42 o 11 6 1 327.45 158.05 312.60 o 12 6 1 2613.08 2829.69 361.26 o 13 6 1 717.87 530.64 509.98 o 14 6 1 544.12 851.36 597.03 o -13 7 1 795.20 1259.64 386.64 o -12 7 1 1.01 60.23 631.62 o -11 7 1 758.65 997.03 633.85 o -10 7 1 513.22 8.23 313.99 o -9 7 1 138.19 498.90 278.86 o -8 7 1 569.71 633.38 268.49 o -7 7 1 160.86 755.78 341.48 o -6 7 1 410.60 607.55 220.88 o -5 7 1 1.59 105.16 196.36 o -4 7 1 1125.73 1300.08 455.30 o -3 7 1 67.38 226.22 197.52 o -2 7 1 324.95 453.02 215.38 o -1 7 1 2585.28 2449.51 187.01 o 0 7 1 257.33 268.94 154.66 o 1 7 1 1963.99 1885.98 177.41 o 2 7 1 4435.30 4521.77 487.67 o 3 7 1 65.59 185.70 166.22 o 4 7 1 3557.20 3607.40 228.71 o 5 7 1 1.57 134.07 202.10 o 6 7 1 166.38 -117.86 231.20 o 7 7 1 380.96 615.32 256.01 o 8 7 1 333.33 668.64 264.91 o 9 7 1 459.66 475.45 296.24 o 10 7 1 33.41 332.55 290.91 o 11 7 1 189.10 163.28 393.93 o 12 7 1 360.25 -265.53 360.74 o 13 7 1 200.20 258.55 386.35 o -12 8 1 49.51 658.00 363.71 o -11 8 1 108.32 900.03 389.46 o -10 8 1 268.61 384.20 485.43 o -9 8 1 161.77 504.92 303.00 o -8 8 1 289.70 -90.69 281.14 o -7 8 1 10.16 -224.04 325.85 o -6 8 1 11.47 74.79 231.17 o -5 8 1 207.46 -39.83 333.67 o -4 8 1 1141.88 1114.75 213.04 o -3 8 1 824.43 307.65 380.53 o -2 8 1 90.68 80.57 181.16 o -1 8 1 255.15 132.70 173.51 o 0 8 1 323.85 389.58 227.65 o 1 8 1 371.50 501.62 177.54 o 2 8 1 216.03 732.18 456.42 o 3 8 1 683.77 1005.15 196.59 o 4 8 1 499.44 598.31 347.06 o 5 8 1 5.50 -216.95 216.95 o 6 8 1 937.31 548.26 252.59 o 7 8 1 117.12 54.20 262.25 o 8 8 1 104.56 149.33 309.11 o 9 8 1 5.44 439.24 298.54 o 10 8 1 42.75 689.75 312.91 o 11 8 1 181.33 59.82 346.28 o 12 8 1 4.87 -19.66 363.32 o -11 9 1 137.67 242.97 357.45 o -10 9 1 71.71 715.85 374.96 o -9 9 1 196.96 405.71 320.36 o -8 9 1 1097.90 1281.38 315.93 o -7 9 1 7.11 59.27 270.33 o -6 9 1 2245.54 2255.02 791.20 o -5 9 1 521.38 578.23 247.76 o -4 9 1 3349.36 3414.88 459.77 o -3 9 1 1417.95 1558.77 228.01 o -2 9 1 1530.03 1297.00 229.59 o -1 9 1 2403.19 2386.22 229.43 o 0 9 1 1.84 143.61 295.72 o 1 9 1 2947.19 2417.23 241.45 o 2 9 1 890.65 607.07 220.94 o 3 9 1 302.06 191.46 214.20 o 4 9 1 2347.07 2041.58 264.06 o 5 9 1 152.94 24.03 242.65 o 6 9 1 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