#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212358.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_2212358_Fobs loop_ _publ_author_name 'Liu, Dong-Sheng' 'Shi, Ta-Qing' 'Liu, Su-Fang' 'Ying, Shao-Ming' 'Li, Xin-Fa' _publ_section_title ; catena-Poly[[(isonicotinato)uranyl(VI)]-\m-oxalato] ; _journal_coeditor_code SF3021 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m385 _journal_page_last m387 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.460 _cell_angle_gamma 90.000 _cell_length_a 10.6836 _cell_length_b 11.8752 _cell_length_c 9.0111 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7475 _[local]_cod_data_source_file sf3021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.60 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 111500.05 116975.35 3285.25 o 4 0 0 47081.18 46096.72 899.63 o 6 0 0 27285.49 25459.64 628.17 o 8 0 0 41911.29 42717.73 1647.18 o 10 0 0 24693.17 25627.63 1102.12 o 1 1 0 58389.83 64111.99 1121.37 o 3 1 0 38880.20 37866.53 737.86 o 5 1 0 25343.63 24813.66 444.46 o 7 1 0 9225.12 9456.70 210.06 o 9 1 0 9437.28 9894.12 384.39 o 11 1 0 5837.76 6596.38 546.08 o 0 2 0 1489.10 1718.18 127.01 o 2 2 0 405.85 412.30 58.58 o 4 2 0 49.70 21.18 43.86 o 6 2 0 4.62 29.85 60.12 o 8 2 0 75.02 98.54 113.72 o 10 2 0 4.34 95.25 222.06 o 12 2 0 37.40 -33.68 462.64 o 1 3 0 43779.06 49193.29 678.42 o 3 3 0 68639.38 72529.70 1184.71 o 5 3 0 41395.68 43737.83 726.09 o 7 3 0 12671.56 13507.51 278.38 o 9 3 0 5753.63 5945.69 238.47 o 11 3 0 6819.39 7074.33 587.17 o 13 3 0 4579.01 5163.04 709.14 o 0 4 0 114874.22 121662.88 2344.40 o 2 4 0 60177.05 65246.34 971.19 o 4 4 0 53802.02 54661.73 900.44 o 6 4 0 25525.67 26692.17 460.58 o 8 4 0 18404.23 18978.29 382.66 o 10 4 0 12879.94 12856.17 724.45 o 12 4 0 7229.80 8309.14 719.09 o 1 5 0 72340.77 75948.62 1058.33 o 3 5 0 14481.07 15076.90 416.78 o 5 5 0 19633.58 20803.59 368.50 o 7 5 0 8809.86 9287.42 251.60 o 9 5 0 15430.40 16695.83 548.82 o 11 5 0 3391.44 3579.65 545.57 o 0 6 0 608.18 678.71 87.92 o 2 6 0 69.97 36.52 45.67 o 4 6 0 91.18 155.01 68.15 o 6 6 0 21.65 16.40 76.25 o 8 6 0 30.97 -27.10 150.26 o 10 6 0 31.66 -138.34 242.26 o 12 6 0 1.53 68.13 579.00 o 1 7 0 36772.70 37959.87 544.35 o 3 7 0 17697.08 18424.80 314.62 o 5 7 0 14068.58 14973.94 271.65 o 7 7 0 9328.39 10422.16 494.13 o 9 7 0 8384.60 9194.10 690.77 o 11 7 0 3413.82 4682.79 693.58 o 0 8 0 29652.55 29522.61 613.83 o 2 8 0 43335.30 43571.66 707.46 o 4 8 0 55111.76 57592.43 983.26 o 6 8 0 27716.56 29841.76 784.68 o 8 8 0 9941.79 11020.34 418.77 o 10 8 0 7720.27 9134.13 643.18 o 1 9 0 16470.88 16445.22 327.07 o 3 9 0 15048.60 14862.42 316.41 o 5 9 0 17656.54 18343.22 418.36 o 7 9 0 5830.21 5898.80 567.65 o 9 9 0 5429.67 6543.56 704.55 o 11 9 0 2609.64 2196.07 693.83 o 0 10 0 637.98 560.76 142.98 o 2 10 0 1480.79 1585.13 126.32 o 4 10 0 213.44 178.73 124.39 o 6 10 0 211.98 70.68 211.03 o 8 10 0 58.29 64.12 265.33 o 10 10 0 2.17 71.76 472.85 o 1 11 0 19997.81 20057.51 402.61 o 3 11 0 9578.79 8867.63 288.52 o 5 11 0 6244.31 6541.38 265.70 o 7 11 0 6195.55 5758.11 415.94 o 9 11 0 5711.69 5152.57 482.03 o 0 12 0 25332.55 25061.21 691.36 o 2 12 0 18495.04 17910.37 476.87 o 4 12 0 17096.02 17033.08 662.06 o 8 12 0 8103.97 6513.70 506.28 o 1 13 0 4880.41 5009.56 459.58 o 3 13 0 7214.12 7061.01 288.69 o 5 13 0 6459.60 6868.91 448.09 o 7 13 0 2914.79 2531.63 401.91 o 0 14 0 3.52 96.20 268.45 o 2 14 0 184.39 -1.29 190.32 o 4 14 0 329.76 240.11 211.88 o 1 15 0 6349.72 6057.75 314.66 o 3 15 0 7165.10 6874.90 341.30 o -13 1 1 2998.57 4156.10 612.43 o -11 1 1 6532.47 7813.00 477.82 o -9 1 1 7750.03 7754.02 258.57 o -7 1 1 8357.86 7966.45 194.31 o -5 1 1 25448.15 24342.42 455.80 o -3 1 1 13654.95 12612.83 207.30 o -1 1 1 56643.60 58259.52 987.48 o 1 1 1 14961.69 16060.99 327.51 o 3 1 1 57135.43 56734.90 1330.00 o 5 1 1 22077.53 20810.36 438.14 o 7 1 1 12725.56 12909.99 312.23 o 9 1 1 7355.00 7646.22 343.00 o -12 2 1 8250.96 9339.81 678.01 o -10 2 1 15243.25 15371.11 420.52 o -8 2 1 20450.65 20982.77 494.87 o -6 2 1 39852.24 39755.33 606.28 o -4 2 1 41662.67 39624.36 549.76 o -2 2 1 62170.40 65062.21 959.45 o 0 2 1 101198.30 106736.84 1983.82 o 2 2 1 89755.44 95573.16 1467.87 o 4 2 1 86318.72 85731.66 1665.72 o 6 2 1 32614.47 31290.06 768.28 o 8 2 1 20855.27 21618.26 647.10 o 10 2 1 10847.57 10871.39 649.43 o -13 3 1 3470.15 3857.54 624.17 o -11 3 1 5048.59 5424.60 321.93 o -9 3 1 6098.78 6395.35 246.48 o -7 3 1 12749.89 13129.30 269.30 o -5 3 1 37204.46 38322.90 584.20 o -3 3 1 21990.42 22397.55 378.19 o -1 3 1 21710.04 22850.19 386.93 o 1 3 1 22329.29 23263.09 401.96 o 3 3 1 64965.53 69241.47 1133.95 o 5 3 1 31726.62 32162.05 647.80 o 7 3 1 9722.79 9530.72 259.53 o 9 3 1 5901.89 7188.39 516.23 o 11 3 1 4421.38 4979.56 541.23 o -12 4 1 40.76 338.62 465.70 o -10 4 1 77.59 17.57 168.19 o -8 4 1 344.41 337.00 128.14 o -6 4 1 517.77 587.48 79.34 o -4 4 1 3.13 16.39 41.65 o -2 4 1 552.42 651.59 45.17 o 0 4 1 1.10 -7.57 33.68 o 2 4 1 2267.15 2548.32 151.23 o 4 4 1 743.97 935.54 60.88 o 6 4 1 74.70 60.02 67.46 o 8 4 1 276.78 487.67 166.74 o 10 4 1 190.57 60.99 382.26 o 12 4 1 6.71 -22.20 535.62 o -13 5 1 2735.94 2051.64 641.01 o -11 5 1 7176.55 7767.01 474.63 o -9 5 1 12386.02 13343.71 538.58 o -7 5 1 11703.07 12330.38 269.99 o -5 5 1 12734.63 13242.04 248.87 o -3 5 1 19281.17 19771.50 348.27 o -1 5 1 75793.96 78140.80 1459.51 o 1 5 1 54870.59 56929.52 1824.52 o 3 5 1 31961.61 32404.60 500.04 o 5 5 1 17345.84 18220.39 306.08 o 7 5 1 15055.35 14456.54 401.01 o 9 5 1 10566.73 10607.28 683.62 o 11 5 1 4390.87 5114.30 612.43 o -12 6 1 6038.06 6963.13 440.57 o -10 6 1 15570.87 18366.72 1390.34 o -8 6 1 12766.24 14519.17 323.55 o -6 6 1 22652.26 24797.96 531.81 o -4 6 1 19491.18 19975.08 360.01 o -2 6 1 52122.63 53323.80 807.06 o 0 6 1 70470.88 72669.30 1602.40 o 2 6 1 41401.79 41387.01 1004.15 o 4 6 1 43499.64 45000.18 690.17 o 6 6 1 18312.84 19589.76 364.90 o 8 6 1 21760.13 23811.28 654.19 o 10 6 1 7907.57 8519.27 739.38 o 12 6 1 6309.70 5745.10 750.74 o -11 7 1 3582.93 3725.48 355.20 o -9 7 1 5499.05 6181.89 337.83 o -7 7 1 8368.58 8851.46 265.79 o -5 7 1 14504.01 15991.97 363.13 o -3 7 1 12062.67 12158.38 224.82 o -1 7 1 20242.85 20750.75 344.68 o 1 7 1 19197.90 19108.73 486.74 o 3 7 1 24562.85 24540.91 501.91 o 5 7 1 12899.26 13833.11 446.50 o 7 7 1 6879.78 7807.28 328.60 o 9 7 1 5326.53 5727.75 578.75 o 11 7 1 3335.82 3237.26 748.70 o -10 8 1 12.28 58.44 478.97 o -8 8 1 136.63 171.22 171.56 o -6 8 1 70.87 51.13 115.37 o -4 8 1 689.18 807.45 83.02 o -2 8 1 270.03 251.23 71.29 o 0 8 1 257.50 339.08 69.45 o 2 8 1 1367.05 1417.96 112.27 o 4 8 1 382.22 468.86 103.95 o 6 8 1 496.92 491.49 129.01 o 8 8 1 1.34 -78.68 224.24 o 10 8 1 58.99 187.53 391.12 o -11 9 1 2973.93 2677.43 494.31 o -9 9 1 6053.27 6725.28 472.17 o -7 9 1 7576.61 8781.10 744.74 o -5 9 1 4777.80 5054.26 188.72 o -3 9 1 11353.57 11358.09 244.67 o -1 9 1 13436.78 13312.43 275.03 o 1 9 1 24880.41 24471.39 414.89 o 3 9 1 11758.22 11889.51 317.50 o 5 9 1 9477.89 10319.80 288.85 o 7 9 1 7207.05 8050.31 715.39 o 9 9 1 4571.11 4616.25 370.31 o -10 10 1 9189.50 10346.74 843.11 o -8 10 1 9620.98 9964.48 502.45 o -6 10 1 15107.06 16102.31 630.55 o -4 10 1 15973.31 16211.87 495.82 o -2 10 1 27495.34 27951.45 659.18 o 0 10 1 34859.11 35246.12 632.99 o 2 10 1 25974.06 26227.07 672.67 o 4 10 1 24319.51 24779.03 541.31 o 6 10 1 13279.31 14064.65 502.08 o 8 10 1 12646.27 12854.64 960.24 o 10 10 1 6015.45 5351.87 859.95 o -9 11 1 4231.66 4553.16 672.91 o -7 11 1 3550.38 2917.21 329.95 o -5 11 1 5711.49 5426.38 350.87 o -3 11 1 4642.22 4970.34 282.27 o -1 11 1 18383.48 18284.19 418.54 o 1 11 1 7853.57 7893.70 489.89 o 3 11 1 8429.13 8800.91 432.53 o 5 11 1 4322.61 4508.64 715.90 o 7 11 1 5313.35 5871.92 450.14 o 9 11 1 4571.12 4874.68 505.00 o -8 12 1 2.94 82.68 328.16 o -6 12 1 3.62 -237.32 266.92 o -4 12 1 64.47 108.07 159.05 o -2 12 1 14.83 -85.91 136.42 o 0 12 1 6.71 -42.49 132.62 o 2 12 1 63.21 -7.22 140.38 o 4 12 1 105.25 149.53 171.37 o 6 12 1 97.68 168.93 306.98 o 8 12 1 2.81 -31.90 404.71 o -7 13 1 5323.88 4262.51 421.30 o -5 13 1 7054.90 6841.60 438.91 o -3 13 1 9448.21 9054.74 1216.57 o -1 13 1 8182.16 8129.34 279.18 o 1 13 1 11187.87 11119.41 329.37 o 3 13 1 10423.53 9943.06 516.99 o 5 13 1 9081.43 8587.79 497.85 o 7 13 1 5115.35 4871.37 492.75 o -6 14 1 7930.38 6665.53 487.65 o -4 14 1 11158.26 9605.45 513.16 o -2 14 1 9582.90 9450.22 349.93 o 0 14 1 10422.25 10177.90 690.26 o 2 14 1 14201.10 13752.28 492.62 o 4 14 1 11857.21 11318.46 814.66 o -3 15 1 2301.49 2378.33 261.96 o -1 15 1 6252.51 6809.80 327.85 o 1 15 1 2918.42 3124.13 452.30 o 3 15 1 3432.56 2971.56 398.84 o -14 0 2 2779.58 3308.91 684.39 o -12 0 2 11133.10 11248.29 700.47 o -10 0 2 30250.44 31392.38 1292.23 o -8 0 2 33358.29 33869.86 912.49 o -6 0 2 33959.05 32823.20 863.25 o -4 0 2 17095.28 15274.96 414.24 o -2 0 2 263782.22 253569.22 6333.69 o 0 0 2 144091.63 137631.16 3196.47 o 2 0 2 87403.66 89153.77 3541.89 o 4 0 2 41807.55 39339.67 1233.79 o 6 0 2 60288.05 59975.18 1430.63 o 8 0 2 45342.48 42955.56 1665.55 o -13 1 2 3070.84 3598.66 612.81 o -11 1 2 6526.36 6983.93 286.99 o -9 1 2 9372.69 9633.56 247.66 o -7 1 2 17950.63 17862.20 359.26 o -5 1 2 17120.77 16352.64 269.21 o -3 1 2 18929.03 17090.71 273.11 o -1 1 2 26797.48 26210.97 409.62 o 1 1 2 40479.41 37987.65 1131.29 o 3 1 2 49512.01 49052.93 1154.54 o 5 1 2 17232.58 15783.97 413.70 o 7 1 2 15288.63 14975.49 359.95 o 9 1 2 8534.57 8742.43 538.43 o -12 2 2 5.92 -116.75 207.32 o -10 2 2 23.47 -48.87 154.64 o -8 2 2 15.94 -37.17 90.61 o -6 2 2 10.22 98.10 52.71 o -4 2 2 23.88 20.19 34.21 o -2 2 2 927.20 1061.19 36.70 o 0 2 2 1104.63 1205.36 54.72 o 2 2 2 482.65 589.61 128.63 o 4 2 2 6.79 -2.59 68.02 o 6 2 2 540.10 627.59 118.13 o 8 2 2 48.71 145.17 163.08 o -13 3 2 4180.85 4469.21 615.24 o -11 3 2 5122.61 5687.63 274.06 o -9 3 2 9647.72 10218.66 306.56 o -7 3 2 22347.45 23141.93 456.42 o -5 3 2 38802.86 39050.81 666.43 o -3 3 2 20838.25 20026.54 286.38 o -1 3 2 16946.10 15988.28 283.81 o 1 3 2 50756.13 49064.72 1238.66 o 3 3 2 68487.05 70396.03 1637.58 o 5 3 2 31605.95 31706.19 773.55 o 7 3 2 10652.57 10077.78 427.17 o 9 3 2 8583.13 8142.76 574.41 o -12 4 2 7730.94 8579.25 445.67 o -10 4 2 14355.32 15652.31 673.19 o -8 4 2 21702.17 22937.50 638.76 o -6 4 2 33598.24 34444.06 619.80 o -4 4 2 25286.96 24835.46 389.11 o -2 4 2 52899.79 51619.63 856.10 o 0 4 2 41235.29 40296.05 687.87 o 2 4 2 72091.30 69916.99 1179.54 o 4 4 2 47539.45 48343.08 820.13 o 6 4 2 33008.94 33050.95 735.75 o 10 4 2 9849.46 10898.44 736.96 o -13 5 2 1604.96 1809.43 365.61 o -11 5 2 8369.79 9059.75 418.42 o -9 5 2 8106.64 8263.18 289.48 o -7 5 2 15457.33 16368.61 332.11 o -5 5 2 8079.21 8396.28 160.26 o -3 5 2 29614.29 29005.50 498.16 o -1 5 2 53821.91 55550.70 929.09 o 1 5 2 18365.67 18013.41 438.39 o 3 5 2 28413.49 27898.55 500.82 o 5 5 2 12224.81 12329.77 288.28 o 7 5 2 24751.14 24041.68 504.78 o 9 5 2 5937.78 6432.56 397.08 o 11 5 2 3598.81 3008.04 385.34 o -12 6 2 5.03 -63.80 297.71 o -10 6 2 10.81 -21.29 188.61 o -8 6 2 6.64 4.85 141.44 o -6 6 2 21.47 71.34 86.69 o -4 6 2 324.25 346.22 61.91 o -2 6 2 419.32 475.86 61.68 o 0 6 2 610.49 595.82 101.51 o 2 6 2 3.85 34.07 61.77 o 4 6 2 449.81 516.92 94.29 o 6 6 2 175.22 162.59 108.74 o 8 6 2 52.85 -41.82 204.07 o 10 6 2 31.79 -46.47 329.80 o -11 7 2 5567.12 5932.12 381.40 o -9 7 2 7768.64 8488.39 320.71 o -7 7 2 10763.70 12140.87 286.64 o -5 7 2 10354.43 10281.44 220.17 o -3 7 2 17477.98 17700.40 302.73 o -1 7 2 22994.52 23328.70 425.28 o 1 7 2 16184.16 16273.92 485.85 o 3 7 2 20363.55 20415.33 399.49 o 5 7 2 17643.88 17921.36 403.11 o 7 7 2 15377.69 15577.76 1038.32 o 9 7 2 5311.07 5301.75 346.06 o 11 7 2 2818.00 2604.10 661.68 o -10 8 2 7672.69 8799.50 433.56 o -8 8 2 15615.22 17414.20 390.30 o -6 8 2 34688.27 37951.85 799.57 o -4 8 2 35064.23 34406.53 603.23 o -2 8 2 19739.99 19123.51 363.22 o 0 8 2 24975.46 25613.87 481.03 o 2 8 2 53896.40 55630.33 962.55 o 4 8 2 50609.03 51543.45 1665.49 o 6 8 2 21051.50 22264.60 496.87 o 8 8 2 10868.12 11703.14 464.00 o 10 8 2 9364.53 9177.32 582.95 o -11 9 2 3441.64 4341.62 626.72 o -9 9 2 3656.19 4534.79 524.90 o -7 9 2 10462.42 11130.37 432.22 o -5 9 2 12051.89 12019.19 263.29 o -3 9 2 13371.59 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