#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205709.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_2205709_Fobs loop_ _publ_author_name 'Borkowski, Lauren A.' 'Cahill, Christopher L.' _publ_section_title ; A novel uranium-containing coordination polymer: poly[dioxouranium(VI)-\m~4~-n-pentane-1,5-dicarboxylato] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m816 _journal_page_last m817 _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 90.500 _cell_angle_gamma 90.000 _cell_length_a 6.0458 _cell_length_b 9.3592 _cell_length_c 14.0314 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7689 _cod_data_source_file fl6155Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21oncs in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.41 _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 1 0 0 93373.95 92206.43 1806.63 o 2 0 0 7003.86 6695.20 193.22 o 3 0 0 2604.27 1914.93 248.61 o 4 0 0 449.08 507.27 62.41 o 5 0 0 5876.36 5135.99 343.89 o 6 0 0 5572.07 4105.17 327.02 o 7 0 0 3962.91 3996.16 344.03 o 1 1 0 14904.11 15746.38 223.51 o 2 1 0 21194.96 20429.54 315.87 o 3 1 0 27580.44 25762.61 544.92 o 4 1 0 31422.57 28297.96 625.39 o 5 1 0 13768.22 12426.64 575.91 o 6 1 0 2921.00 2764.64 181.84 o 7 1 0 194.17 209.09 62.40 o 0 2 0 42798.83 50435.36 1173.82 o 1 2 0 60313.66 62992.05 938.84 o 2 2 0 26492.14 27456.80 460.89 o 3 2 0 5114.96 5063.53 118.93 o 4 2 0 281.64 310.87 34.85 o 5 2 0 3947.77 3864.31 166.93 o 6 2 0 4534.29 4773.48 354.13 o 7 2 0 3438.41 3976.46 243.65 o 1 3 0 7567.91 7666.55 153.93 o 2 3 0 15075.70 15143.21 283.54 o 3 3 0 28404.80 28734.17 538.15 o 4 3 0 22214.26 21805.89 448.17 o 5 3 0 7683.89 7192.41 252.61 o 6 3 0 1199.09 1171.38 145.88 o 7 3 0 120.01 19.72 48.84 o 0 4 0 41709.50 44257.55 1285.36 o 1 4 0 22955.80 23736.32 486.26 o 2 4 0 7811.11 7590.36 164.77 o 3 4 0 296.50 322.70 41.00 o 4 4 0 390.29 375.09 35.57 o 5 4 0 1263.27 1320.10 91.90 o 6 4 0 2121.06 2278.42 168.31 o 7 4 0 1851.05 1878.10 201.36 o 1 5 0 924.28 810.12 42.53 o 2 5 0 7604.09 7546.15 167.43 o 3 5 0 8725.29 8741.51 161.11 o 4 5 0 5478.69 5529.97 142.67 o 5 5 0 2396.49 2650.03 135.25 o 6 5 0 792.95 776.22 98.87 o 0 6 0 2404.54 2267.67 115.52 o 1 6 0 3944.11 4047.68 121.65 o 2 6 0 1609.40 1624.24 61.57 o 3 6 0 16.73 67.58 18.26 o 4 6 0 207.23 197.69 30.21 o 5 6 0 333.85 378.07 49.04 o 6 6 0 362.98 476.29 57.94 o 1 7 0 60.96 83.15 22.76 o 2 7 0 1008.26 997.31 56.69 o 3 7 0 1545.39 1481.21 75.91 o 4 7 0 139.97 142.82 33.05 o 5 7 0 48.25 53.51 27.41 o 6 7 0 0.01 73.63 36.75 o 0 8 0 1.35 -11.46 27.97 o 1 8 0 25.11 21.26 21.19 o 2 8 0 25.83 3.49 27.96 o 3 8 0 80.55 111.00 36.55 o 4 8 0 112.15 57.44 29.22 o 5 8 0 51.01 30.63 30.72 o 1 9 0 344.76 403.30 49.18 o 2 9 0 1064.05 957.18 75.60 o 3 9 0 1321.73 1306.22 92.12 o 4 9 0 282.21 220.86 46.45 o 5 9 0 220.36 315.72 75.57 o 0 10 0 1932.57 1764.45 184.00 o 1 10 0 1353.37 1257.99 140.86 o 2 10 0 1139.39 1116.02 85.87 o 3 10 0 831.68 879.90 78.47 o 4 10 0 42.53 75.08 58.69 o 1 11 0 323.29 376.93 71.18 o 2 11 0 1293.08 1401.06 125.84 o 3 11 0 1938.81 2197.00 240.46 o -7 1 1 211.31 262.09 68.59 o -6 1 1 491.72 352.96 81.69 o -5 1 1 110.46 125.11 33.30 o -4 1 1 1.20 3.26 23.00 o -3 1 1 1035.36 990.13 73.50 o -2 1 1 184.02 136.91 25.37 o -1 1 1 4607.79 4845.97 80.79 o 0 1 1 3421.84 3803.12 61.23 o 1 1 1 1922.77 2000.85 35.98 o 2 1 1 1899.29 1910.41 41.97 o 3 1 1 606.70 606.93 38.43 o 4 1 1 0.56 1.39 17.54 o 5 1 1 1202.79 1048.43 200.45 o 6 1 1 193.22 201.67 97.37 o 7 1 1 45.37 17.22 58.75 o -7 2 1 122.15 58.71 54.79 o -6 2 1 628.04 561.97 85.45 o -5 2 1 2443.56 2330.01 124.17 o -4 2 1 5580.82 4985.01 155.14 o -3 2 1 5315.38 5214.06 120.06 o -2 2 1 3193.80 3177.43 67.25 o -1 2 1 1265.23 1302.77 29.99 o 0 2 1 123.09 160.37 14.38 o 1 2 1 7128.32 7706.07 125.74 o 2 2 1 3686.85 3689.84 75.47 o 3 2 1 5512.56 5528.77 151.01 o 4 2 1 6804.99 6686.89 159.49 o 5 2 1 2623.57 2661.77 158.92 o 6 2 1 241.96 206.11 59.39 o 7 2 1 10.63 12.78 43.29 o -7 3 1 708.02 895.91 288.27 o -6 3 1 767.85 895.42 105.60 o -5 3 1 769.53 638.02 91.74 o -4 3 1 275.41 292.90 34.94 o -3 3 1 1118.02 1070.21 44.69 o -2 3 1 2463.86 2314.27 53.96 o -1 3 1 12779.66 12991.77 246.76 o 0 3 1 30433.88 32740.44 673.39 o 1 3 1 9801.79 10091.04 178.57 o 2 3 1 5613.80 5630.90 123.86 o 3 3 1 4194.98 4297.77 105.86 o 4 3 1 5.89 -3.49 20.72 o 5 3 1 590.66 665.04 59.49 o 6 3 1 1390.95 1150.75 263.53 o 7 3 1 1571.82 1762.47 153.59 o -7 4 1 117.49 63.13 57.25 o -6 4 1 1313.05 1356.08 169.29 o -5 4 1 6053.01 5651.88 235.61 o -4 4 1 13833.62 13687.65 334.87 o -3 4 1 14879.23 14812.12 297.19 o -2 4 1 12979.86 13251.78 199.42 o -1 4 1 7601.29 7562.09 182.19 o 0 4 1 1566.57 1680.02 58.55 o 1 4 1 13542.92 14790.81 373.26 o 2 4 1 15716.91 16532.82 290.92 o 3 4 1 15203.98 15215.89 300.96 o 4 4 1 13919.79 13769.31 323.41 o 5 4 1 4287.12 4244.43 142.93 o 6 4 1 946.40 857.10 101.59 o 7 4 1 192.18 167.78 64.84 o -6 5 1 2082.26 2244.57 170.05 o -5 5 1 995.41 1037.08 89.13 o -4 5 1 168.52 111.76 29.58 o -3 5 1 3526.98 3605.98 83.27 o -2 5 1 13456.32 13964.46 248.44 o -1 5 1 28080.11 29825.70 731.24 o 0 5 1 48213.80 50203.40 1035.31 o 1 5 1 34646.06 36244.43 758.91 o 2 5 1 6954.19 6889.36 155.42 o 3 5 1 863.34 802.96 43.35 o 4 5 1 16.90 35.97 18.96 o 5 5 1 3278.94 3294.27 124.09 o 6 5 1 3560.52 3758.86 302.76 o -6 6 1 1832.74 1800.89 153.62 o -5 6 1 5783.32 6129.80 180.24 o -4 6 1 13038.29 13031.98 291.71 o -3 6 1 15665.21 15513.76 321.58 o -2 6 1 9698.43 9611.45 270.57 o -1 6 1 2952.89 2877.93 97.28 o 0 6 1 23.17 16.62 17.30 o 1 6 1 5366.47 5398.65 149.17 o 2 6 1 10588.03 10526.93 257.45 o 3 6 1 15836.45 15621.00 360.59 o 4 6 1 14698.48 15020.63 286.88 o 5 6 1 8504.41 8464.76 245.21 o 6 6 1 2221.27 2502.73 125.56 o -6 7 1 2514.00 2645.75 134.87 o -5 7 1 1994.87 2086.35 96.03 o -4 7 1 4.59 -7.96 23.11 o -3 7 1 3654.47 3713.09 130.28 o -2 7 1 12959.17 12837.47 314.50 o -1 7 1 23010.20 22622.36 506.15 o 0 7 1 31055.93 30884.57 668.23 o 1 7 1 25657.20 24820.76 546.93 o 2 7 1 11682.07 11461.63 333.76 o 3 7 1 1250.42 1307.26 112.33 o 4 7 1 908.01 857.54 92.57 o 5 7 1 2359.34 2405.21 112.19 o 6 7 1 3002.85 3277.25 147.23 o -5 8 1 4371.90 4361.46 194.08 o -4 8 1 12041.89 11949.49 319.12 o -3 8 1 14854.35 15241.47 442.43 o -2 8 1 6331.96 6169.97 217.00 o -1 8 1 2078.96 1851.18 82.56 o 0 8 1 48.16 83.89 23.55 o 1 8 1 3009.72 2953.66 140.50 o 2 8 1 14323.94 14496.57 414.51 o 3 8 1 14399.99 14099.60 413.18 o 4 8 1 10746.74 11325.84 303.59 o 5 8 1 5022.85 4878.26 205.01 o -5 9 1 877.62 885.36 88.03 o -4 9 1 137.25 98.08 39.90 o -3 9 1 1025.43 1049.84 97.69 o -2 9 1 6961.59 6992.38 255.07 o -1 9 1 15074.71 14494.18 417.63 o 0 9 1 20103.73 19397.61 529.89 o 1 9 1 15170.41 14601.04 421.09 o 2 9 1 4429.39 4576.83 183.32 o 3 9 1 285.28 263.60 46.84 o 4 9 1 180.61 185.66 45.57 o 5 9 1 1555.02 1573.84 111.01 o -4 10 1 4154.06 4449.42 253.51 o -3 10 1 5770.72 5989.34 236.58 o -2 10 1 5996.06 6580.39 421.95 o -1 10 1 1567.17 1470.06 120.42 o 0 10 1 162.49 131.59 46.42 o 1 10 1 2983.18 2964.33 142.37 o 2 10 1 4366.91 4071.96 177.26 o 3 10 1 6616.90 6511.59 248.45 o 4 10 1 5373.03 5423.02 227.04 o -3 11 1 307.13 262.76 99.81 o -2 11 1 2097.40 2128.17 158.61 o -1 11 1 5239.69 5167.49 263.79 o 0 11 1 6679.45 6253.97 294.90 o 1 11 1 5066.59 4990.19 255.63 o 2 11 1 2321.27 2574.15 173.17 o 3 11 1 210.60 187.64 61.74 o -7 0 2 4231.96 4897.34 394.07 o -6 0 2 3724.22 2991.54 275.58 o -5 0 2 1770.25 1729.13 137.65 o -4 0 2 12.01 32.20 37.70 o -3 0 2 2562.80 2220.80 227.28 o -2 0 2 55295.62 54488.45 1620.88 o -1 0 2 165171.58 136807.41 3888.65 o 0 0 2 91594.63 92791.95 1565.21 o 1 0 2 55256.13 59297.35 1038.68 o 2 0 2 11081.79 10848.86 324.01 o 3 0 2 628.17 621.64 59.10 o 4 0 2 2892.36 2492.44 101.98 o 5 0 2 6154.28 5767.72 352.25 o 6 0 2 7561.71 7135.46 453.45 o 7 0 2 4890.43 4673.89 375.25 o -7 1 2 434.55 284.80 94.58 o -6 1 2 2882.46 2373.16 384.45 o -5 1 2 9775.30 8903.63 257.11 o -4 1 2 24976.59 23209.48 543.79 o -3 1 2 36874.92 34867.27 751.65 o -2 1 2 25069.48 24129.69 519.68 o -1 1 2 10714.58 10933.67 206.51 o 0 1 2 1246.67 1415.20 22.26 o 1 1 2 22627.64 24968.79 436.35 o 2 1 2 26377.57 27226.99 387.48 o 3 1 2 34178.32 34978.51 541.81 o 4 1 2 33595.35 32522.25 633.51 o 5 1 2 13926.61 12650.65 840.01 o 6 1 2 2471.42 2205.56 189.79 o 7 1 2 144.06 124.73 62.87 o -7 2 2 2909.27 2871.51 449.06 o -6 2 2 3338.92 3656.46 451.71 o -5 2 2 1679.80 1707.17 107.31 o -4 2 2 106.02 147.15 33.77 o -3 2 2 11152.74 10790.34 265.80 o -2 2 2 12126.81 11676.58 309.88 o -1 2 2 19201.43 19478.47 295.83 o 0 2 2 97645.48 103560.27 1668.92 o 1 2 2 70607.40 78245.24 1148.77 o 2 2 2 24125.81 25985.16 395.32 o 3 2 2 1606.29 1651.26 51.20 o 4 2 2 1249.96 1163.27 59.80 o 5 2 2 7405.92 7110.74 232.59 o 6 2 2 5410.27 5319.55 262.46 o 7 2 2 3557.15 3694.37 227.08 o -7 3 2 105.67 39.44 57.71 o -6 3 2 1777.40 1733.51 148.25 o -5 3 2 7628.44 7148.42 258.89 o -4 3 2 19874.38 19549.97 457.20 o -3 3 2 23789.22 24110.37 531.40 o -2 3 2 12547.38 12651.19 247.71 o -1 3 2 541.69 486.53 22.72 o 0 3 2 898.47 882.38 36.75 o 1 3 2 12224.42 12919.22 223.17 o 2 3 2 25511.46 26311.78 489.76 o 3 3 2 23861.33 24603.92 463.08 o 4 3 2 15963.11 16236.90 370.41 o 5 3 2 7137.32 7282.82 238.07 o 6 3 2 1617.62 1608.23 231.32 o 7 3 2 1.25 18.25 45.35 o -7 4 2 1489.70 2016.98 175.59 o -6 4 2 1381.30 1893.95 234.04 o -5 4 2 1357.25 1295.38 95.70 o -4 4 2 142.89 208.63 33.49 o -3 4 2 1169.74 1129.80 58.22 o -2 4 2 9281.79 9336.04 191.57 o -1 4 2 23866.43 24717.19 526.61 o 0 4 2 32573.49 34332.59 623.61 o 1 4 2 28019.84 30292.89 504.28 o 2 4 2 5685.28 5609.43 105.91 o 3 4 2 673.97 678.83 30.90 o 4 4 2 526.16 478.30 39.64 o 5 4 2 2777.33 2646.61 121.78 o 6 4 2 3539.03 3339.03 154.10 o 7 4 2 1881.40 2042.78 198.85 o -7 5 2 54.28 140.79 79.73 o -6 5 2 545.20 527.17 87.84 o -5 5 2 2219.26 2046.50 122.36 o -4 5 2 5410.51 5638.63 172.78 o -3 5 2 7376.23 7298.00 158.81 o -2 5 2 2976.68 2908.21 89.26 o -1 5 2 1238.08 1273.82 56.10 o 0 5 2 487.82 477.53 32.98 o 1 5 2 5636.33 5757.13 149.24 o 2 5 2 7661.65 7598.55 167.39 o 3 5 2 5516.89 5594.37 138.29 o 4 5 2 4742.93 4779.65 154.36 o 5 5 2 2751.12 2727.70 123.82 o 6 5 2 266.96 227.79 42.04 o 7 5 2 0.44 -11.01 67.05 o -6 6 2 486.50 552.53 63.92 o -5 6 2 215.65 212.88 37.08 o -4 6 2 85.70 92.73 26.92 o -3 6 2 59.02 94.48 17.74 o -2 6 2 612.79 630.20 50.50 o -1 6 2 1648.43 1526.45 66.62 o 0 6 2 6398.60 6435.09 170.77 o 1 6 2 6278.19 6543.88 172.08 o 2 6 2 1925.33 1890.49 76.94 o 3 6 2 2.47 -2.55 19.68 o 4 6 2 184.34 212.54 25.74 o 5 6 2 448.37 451.47 48.42 o 6 6 2 743.42 905.41 113.73 o -6 7 2 8.92 13.85 38.09 o -5 7 2 100.48 105.88 32.01 o -4 7 2 918.59 973.57 79.47 o -3 7 2 898.39 919.93 60.14 o -2 7 2 756.68 673.81 48.76 o -1 7 2 5.23 31.54 20.75 o 0 7 2 209.40 199.02 39.29 o 1 7 2 737.38 729.39 46.25 o 2 7 2 642.10 524.22 50.39 o 3 7 2 262.51 279.52 36.05 o 4 7 2 144.17 153.56 33.38 o 5 7 2 17.90 27.27 29.52 o 6 7 2 8.34 54.53 41.78 o -5 8 2 15.73 35.70 45.75 o -4 8 2 9.98 11.75 40.15 o -3 8 2 225.76 189.29 40.89 o -2 8 2 57.28 64.88 23.69 o -1 8 2 3.01 11.00 20.76 o 0 8 2 270.12 233.36 31.11 o 1 8 2 57.12 56.99 27.62 o 2 8 2 24.62 34.66 28.04 o 3 8 2 56.91 43.67 29.60 o 4 8 2 327.13 350.86 50.72 o 5 8 2 75.10 98.86 38.48 o -5 9 2 237.21 241.76 56.31 o -4 9 2 1117.90 1110.13 113.22 o -3 9 2 501.07 542.65 63.32 o -2 9 2 94.93 116.13 35.84 o -1 9 2 28.36 12.09 27.19 o 0 9 2 26.70 50.99 28.95 o 1 9 2 1671.01 1490.05 113.50 o 2 9 2 1047.96 903.56 96.70 o 3 9 2 124.65 121.92 38.13 o 4 9 2 396.77 400.99 55.84 o 5 9 2 358.18 354.88 54.28 o -4 10 2 72.54 132.56 90.89 o -3 10 2 511.02 625.80 90.54 o -2 10 2 1217.16 1224.20 114.11 o -1 10 2 1420.52 1333.23 115.65 o 0 10 2 1973.97 1862.87 115.06 o 1 10 2 2693.62 2640.90 133.74 o 2 10 2 1336.21 1323.57 93.17 o 3 10 2 256.42 277.15 50.80 o 4 10 2 23.48 45.11 32.55 o -3 11 2 1617.24 1863.56 217.87 o -2 11 2 494.45 529.00 118.90 o -1 11 2 253.36 306.72 67.04 o 0 11 2 3.80 -38.14 38.14 o 1 11 2 598.64 572.93 79.08 o 2 11 2 1999.19 1885.51 120.04 o 3 11 2 2705.38 2759.95 251.75 o -7 1 3 198.15 156.03 63.04 o -6 1 3 108.62 69.17 48.41 o -5 1 3 62.11 32.12 29.09 o -4 1 3 5.65 12.89 24.81 o -3 1 3 488.09 400.44 40.60 o -2 1 3 3717.52 3465.36 127.51 o -1 1 3 656.64 621.57 33.70 o 0 1 3 4435.90 4628.71 64.99 o 1 1 3 3647.53 3759.70 76.43 o 2 1 3 4135.25 4247.12 70.85 o 3 1 3 7.80 -7.64 10.58 o 4 1 3 1163.11 1156.79 51.12 o 5 1 3 205.52 225.91 38.21 o 6 1 3 109.18 166.35 52.14 o 7 1 3 58.68 190.52 100.85 o -7 2 3 149.39 140.44 64.28 o -6 2 3 665.15 656.87 93.40 o -5 2 3 1544.63 1358.23 105.25 o -4 2 3 3703.38 3539.53 132.13 o -3 2 3 4166.28 3332.26 147.29 o -2 2 3 1270.88 1327.19 62.89 o -1 2 3 103.64 122.97 9.97 o 0 2 3 1066.92 1091.59 32.84 o 1 2 3 1122.10 1199.80 30.51 o 2 2 3 4498.38 4519.48 89.22 o 3 2 3 7407.61 7563.60 181.29 o 4 2 3 4619.16 4591.73 251.66 o 5 2 3 1057.39 967.04 69.67 o 6 2 3 316.17 314.64 52.25 o 7 2 3 34.92 16.71 83.78 o -7 3 3 925.08 1121.59 132.36 o -6 3 3 642.80 732.77 79.34 o -5 3 3 177.56 225.89 46.98 o -4 3 3 65.44 64.39 28.20 o -3 3 3 1489.09 1420.55 67.79 o -2 3 3 7967.81 7808.99 165.43 o -1 3 3 14755.25 14934.06 260.69 o 0 3 3 16428.00 17152.76 325.68 o 1 3 3 31633.48 34909.44 523.95 o 2 3 3 8509.76 9028.14 182.11 o 3 3 3 816.36 837.23 32.47 o 4 3 3 12.96 29.29 21.01 o 5 3 3 2289.47 2239.28 110.43 o 6 3 3 3360.71 3242.16 235.77 o 7 3 3 2097.19 1999.59 158.99 o -7 4 3 436.41 390.64 87.68 o -6 4 3 2018.61 2095.01 136.28 o -5 4 3 4436.69 4302.74 190.19 o -4 4 3 9317.34 8582.82 239.61 o -3 4 3 15725.78 15926.46 374.02 o -2 4 3 6678.31 6656.75 124.30 o -1 4 3 371.31 307.33 26.75 o 0 4 3 1778.25 1965.16 65.45 o 1 4 3 15864.38 17595.03 303.19 o 2 4 3 18440.54 19018.40 327.67 o 3 4 3 11192.03 11176.51 251.80 o 4 4 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