#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181085 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216598.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_2216598_Fobs loop_ _publ_author_name 'Andreev, Grigory B.' 'Budantseva, Nina A.' 'Tananaev, Ivan G.' 'Myasoedov, Boris F.' _publ_section_title ; A second polymorph of catena-poly[[aquadioxidouranium(VI)]bis(\m-methanesulfonato-\k^2^O:O')] ; _journal_coeditor_code IS2245 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3159 _journal_volume 63 _journal_year 2007 _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 99.261 _cell_angle_gamma 90.000 _cell_length_a 11.2613 _cell_length_b 7.9178 _cell_length_c 10.9061 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.5839 _cod_data_source_file is2245Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ud55 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.42 _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 2 0 0 48346.42 46264.84 783.91 o 3 0 0 139.21 133.46 17.50 o 4 0 0 74156.73 69069.54 1162.26 o 5 0 0 1632.39 1786.73 37.96 o 6 0 0 111065.96 103022.47 1729.93 o 7 0 0 1342.54 1460.73 34.99 o 8 0 0 18448.75 18137.78 307.80 o 9 0 0 858.52 808.44 29.93 o 10 0 0 48338.61 49127.53 967.50 o 11 0 0 981.04 1090.25 38.73 o 12 0 0 21580.26 22379.91 384.22 o 13 0 0 1708.85 1869.26 63.97 o 14 0 0 10058.17 10987.08 203.04 o 15 0 0 324.31 404.86 49.90 o 16 0 0 17053.39 17581.17 424.44 o 17 0 0 1493.51 1564.21 90.22 o 18 0 0 5465.85 6024.51 185.13 o 19 0 0 1368.05 1624.95 102.00 o 1 1 0 31274.10 32200.72 825.86 o 2 1 0 33.84 47.44 4.68 o 3 1 0 119313.80 101819.55 1927.31 o 4 1 0 364.06 461.32 11.53 o 5 1 0 26358.09 26979.26 338.14 o 6 1 0 434.94 411.27 15.83 o 7 1 0 27700.07 27506.07 324.89 o 8 1 0 1212.20 1238.73 24.68 o 9 1 0 19519.59 19846.07 238.25 o 10 1 0 74.53 112.22 12.34 o 11 1 0 5289.38 5431.33 74.36 o 12 1 0 553.15 621.79 24.37 o 13 1 0 14921.05 15711.34 263.59 o 14 1 0 1784.59 1812.47 45.90 o 15 1 0 4840.46 5200.24 172.42 o 16 1 0 216.26 192.57 32.98 o 17 1 0 3864.00 4151.70 98.46 o 18 1 0 1149.40 1257.26 61.98 o 1 2 0 66.12 121.27 25.42 o 2 2 0 18418.27 19144.23 699.59 o 3 2 0 3206.22 3528.26 50.99 o 4 2 0 9.45 80.12 25.37 o 5 2 0 279.35 265.29 13.55 o 6 2 0 835.85 1032.04 24.21 o 7 2 0 452.63 511.42 19.72 o 8 2 0 5867.96 6072.63 119.01 o 9 2 0 120.82 129.86 12.81 o 10 2 0 2376.54 2338.89 39.27 o 11 2 0 335.79 325.04 19.87 o 12 2 0 534.64 606.54 27.55 o 13 2 0 64.78 101.38 20.40 o 14 2 0 1065.93 1183.46 39.49 o 15 2 0 52.28 78.77 28.76 o 16 2 0 1058.18 1238.40 46.23 o 17 2 0 37.79 57.89 32.68 o 18 2 0 607.57 609.23 45.41 o 1 3 0 42772.18 41647.04 1072.99 o 2 3 0 287.90 390.96 19.69 o 3 3 0 38747.30 38792.78 543.13 o 4 3 0 540.24 571.61 18.83 o 5 3 0 53627.64 52021.60 636.21 o 6 3 0 510.92 621.36 33.72 o 7 3 0 13388.28 13665.41 187.77 o 8 3 0 610.06 571.29 23.68 o 9 3 0 20507.27 20309.76 277.29 o 10 3 0 593.06 602.20 37.27 o 11 3 0 19530.38 19465.63 303.44 o 12 3 0 302.13 313.55 21.77 o 13 3 0 3437.34 3570.82 66.65 o 14 3 0 243.50 269.01 24.91 o 15 3 0 12537.38 12434.20 184.17 o 16 3 0 2040.72 2068.61 54.66 o 17 3 0 7739.84 8140.35 132.99 o 18 3 0 197.13 174.32 39.92 o 0 4 0 36549.01 39005.68 992.76 o 1 4 0 216.70 343.39 31.57 o 2 4 0 83637.20 79359.97 1336.85 o 3 4 0 49.54 45.60 6.63 o 4 4 0 35991.96 34402.23 420.08 o 5 4 0 176.64 165.73 21.35 o 6 4 0 24649.66 24867.70 303.22 o 7 4 0 260.12 291.37 16.73 o 8 4 0 54972.54 53588.87 829.17 o 9 4 0 1484.21 1419.98 33.72 o 10 4 0 14588.41 14651.76 212.24 o 11 4 0 561.94 570.63 29.30 o 12 4 0 23455.09 23285.33 321.22 o 13 4 0 1263.52 1295.78 40.06 o 14 4 0 22266.83 22020.28 308.26 o 15 4 0 889.66 904.33 39.96 o 16 4 0 5724.57 6126.17 105.72 o 17 4 0 762.50 771.60 42.11 o 18 4 0 12426.04 12858.89 232.81 o 1 5 0 17017.67 17920.22 323.59 o 2 5 0 51.03 63.22 14.95 o 3 5 0 5000.24 5459.94 98.52 o 4 5 0 917.85 1009.37 38.28 o 5 5 0 29941.65 30309.98 367.41 o 6 5 0 214.16 211.82 12.22 o 7 5 0 7212.18 7407.01 125.06 o 8 5 0 339.77 348.69 46.62 o 9 5 0 8817.84 8928.81 129.91 o 10 5 0 465.75 459.52 25.57 o 11 5 0 13103.91 13119.92 186.74 o 12 5 0 227.33 248.67 26.20 o 13 5 0 3488.35 3593.41 68.49 o 14 5 0 332.90 354.46 27.63 o 15 5 0 7860.12 8043.21 128.71 o 16 5 0 932.17 964.12 44.33 o 17 5 0 3470.35 3690.18 78.14 o 0 6 0 12703.83 13366.95 348.49 o 1 6 0 198.21 268.77 31.05 o 2 6 0 157.15 274.30 86.06 o 3 6 0 815.25 789.41 39.27 o 4 6 0 425.18 458.71 22.16 o 6 6 0 5326.94 5340.40 101.84 o 7 6 0 720.61 625.31 25.93 o 8 6 0 1054.09 1125.94 45.56 o 9 6 0 196.42 203.42 29.60 o 10 6 0 1101.67 1137.28 40.64 o 11 6 0 130.59 133.74 20.46 o 12 6 0 768.51 929.79 112.63 o 13 6 0 19.33 1.98 22.29 o 14 6 0 64.34 80.35 38.08 o 15 6 0 59.85 96.73 36.45 o 16 6 0 949.44 953.56 60.88 o 17 6 0 164.10 192.27 68.34 o 1 7 0 15513.94 16117.20 295.89 o 2 7 0 791.11 801.74 45.48 o 3 7 0 37136.59 37403.41 1267.60 o 4 7 0 133.93 213.69 22.30 o 5 7 0 8385.92 8523.90 177.07 o 6 7 0 11.60 1.77 40.11 o 7 7 0 22133.69 21810.80 373.06 o 8 7 0 176.36 157.23 23.95 o 9 7 0 15466.70 15233.93 269.99 o 10 7 0 645.38 533.43 37.46 o 11 7 0 6024.65 6044.66 125.45 o 12 7 0 532.73 571.24 38.48 o 13 7 0 11657.18 11410.29 215.75 o 14 7 0 1101.10 1133.55 59.45 o 15 7 0 4789.84 4989.24 118.03 o 16 7 0 584.62 608.64 52.87 o 0 8 0 41015.50 41487.02 1047.57 o 1 8 0 377.77 412.49 47.46 o 2 8 0 18201.99 18729.51 497.01 o 3 8 0 347.41 373.81 30.89 o 4 8 0 25117.73 25533.74 493.65 o 5 8 0 164.15 199.51 46.47 o 6 8 0 30483.48 28116.31 726.99 o 7 8 0 1583.24 1524.41 83.87 o 8 8 0 9435.82 9182.00 266.19 o 9 8 0 30.70 62.93 48.76 o 10 8 0 22052.64 21377.00 571.65 o 11 8 0 1057.83 991.20 83.35 o 12 8 0 14524.73 14104.15 400.69 o 13 8 0 431.42 408.30 69.91 o 14 8 0 6793.98 7063.23 237.85 o 15 8 0 263.70 381.42 79.18 o 1 9 0 5959.68 6198.22 129.39 o 2 9 0 21.48 46.66 26.38 o 3 9 0 8998.89 8681.51 249.00 o 4 9 0 87.58 48.13 45.53 o 5 9 0 2123.68 2167.12 100.64 o 6 9 0 16.90 39.07 51.05 o 7 9 0 9887.19 9594.15 278.90 o 8 9 0 103.70 102.31 57.30 o 9 9 0 5069.11 4763.17 168.78 o 10 9 0 60.59 99.60 57.41 o 11 9 0 2172.54 2025.85 116.16 o 12 9 0 8.80 21.67 65.01 o 13 9 0 6633.96 6609.50 226.39 o 14 9 0 150.34 185.03 77.72 o 0 10 0 656.50 586.55 65.64 o 1 10 0 631.57 744.38 87.57 o 2 10 0 3542.71 3475.67 128.15 o 3 10 0 76.61 55.84 48.86 o 4 10 0 854.86 682.30 76.05 o 5 10 0 63.75 101.58 50.11 o 6 10 0 183.12 231.18 59.91 o 7 10 0 87.92 81.99 59.70 o 8 10 0 2969.57 2695.02 127.62 o 9 10 0 498.21 568.22 71.57 o 10 10 0 60.14 144.71 69.59 o 11 10 0 7.63 3.44 61.16 o 12 10 0 507.49 564.05 79.60 o 1 11 0 14729.68 14306.48 388.60 o 2 11 0 299.44 371.31 58.13 o 3 11 0 10375.28 10253.43 295.46 o 4 11 0 6.38 104.39 57.20 o 5 11 0 16009.48 15287.89 422.57 o 6 11 0 284.09 315.16 67.20 o 7 11 0 9298.86 8857.05 269.73 o 8 11 0 67.86 79.08 64.39 o 9 11 0 7737.64 7285.66 240.87 o 10 11 0 257.05 218.37 69.18 o 11 11 0 8071.39 7773.23 258.38 o 2 12 0 16172.20 16000.50 436.63 o 3 12 0 183.00 278.90 62.09 o 4 12 0 12952.55 12754.04 362.35 o 5 12 0 370.64 390.06 69.59 o 6 12 0 7553.97 7351.08 234.20 o 7 12 0 43.12 65.95 66.89 o 8 12 0 12789.53 12281.25 361.41 o 4 13 0 2.90 4.69 60.84 o 5 13 0 2053.82 2014.28 117.10 o -19 1 1 201.46 257.09 42.97 o -18 1 1 4691.09 5087.40 124.34 o -17 1 1 116.92 214.92 58.29 o -16 1 1 7171.35 7782.56 125.90 o -15 1 1 441.72 499.45 34.26 o -14 1 1 11535.97 12030.86 175.90 o -13 1 1 129.06 153.10 20.27 o -12 1 1 14625.86 15065.68 186.55 o -11 1 1 16.78 50.93 13.25 o -10 1 1 24764.27 24618.79 295.20 o -9 1 1 1098.61 1206.48 30.03 o -8 1 1 27857.78 28161.28 392.51 o -7 1 1 1419.64 1298.96 22.85 o -6 1 1 28878.29 27581.45 385.81 o -5 1 1 9.09 23.43 5.84 o -4 1 1 43582.06 42181.38 595.94 o -2 1 1 45188.48 43492.91 586.71 o -1 1 1 405.14 418.19 16.04 o 2 1 1 43819.68 42511.55 811.37 o 3 1 1 934.90 953.29 28.09 o 4 1 1 40969.56 41150.39 585.31 o 6 1 1 30306.22 31091.30 566.99 o 7 1 1 1108.07 1398.62 70.51 o 8 1 1 15044.45 15082.95 182.43 o 9 1 1 2889.62 2945.49 44.12 o 10 1 1 15948.89 16049.75 225.01 o 11 1 1 217.82 267.02 16.46 o 12 1 1 14280.53 14800.98 235.56 o 13 1 1 653.32 729.38 32.74 o 14 1 1 8577.46 8974.31 137.85 o 15 1 1 885.01 889.92 48.79 o 16 1 1 4873.66 5099.85 113.72 o 17 1 1 376.62 436.07 40.42 o 18 1 1 4337.94 4527.93 108.43 o -18 2 1 922.47 979.01 57.02 o -17 2 1 12711.39 13664.03 204.35 o -16 2 1 237.38 307.62 29.64 o -15 2 1 17457.35 18003.19 256.26 o -14 2 1 436.16 477.47 28.19 o -13 2 1 23719.29 23743.82 327.55 o -12 2 1 1816.58 1817.36 41.16 o -11 2 1 27508.10 27802.44 385.89 o -10 2 1 773.05 770.45 26.27 o -9 2 1 37822.45 37080.09 497.56 o -8 2 1 42.11 75.63 12.15 o -7 2 1 54329.01 52131.73 712.16 o -6 2 1 7.91 31.39 7.69 o -5 2 1 77486.22 72183.90 861.39 o -4 2 1 1976.43 2294.52 37.33 o -3 2 1 57968.96 54974.11 656.30 o -2 2 1 21.17 42.24 14.59 o -1 2 1 92709.44 84450.30 2130.24 o 0 2 1 379.41 378.71 20.63 o 1 2 1 68543.58 68133.61 1732.78 o 2 2 1 2547.14 2912.68 55.47 o 3 2 1 64883.51 62886.92 940.27 o 4 2 1 8795.89 9873.44 123.20 o 5 2 1 53246.84 52328.36 720.75 o 6 2 1 3657.42 3862.20 59.77 o 7 2 1 46587.34 45561.98 753.65 o 8 2 1 831.57 739.40 21.35 o 9 2 1 45766.64 44956.12 742.23 o 10 2 1 879.33 897.27 24.82 o 11 2 1 20768.24 20878.03 287.58 o 12 2 1 3130.76 3151.71 58.49 o 13 2 1 15575.87 15822.90 224.85 o 14 2 1 1051.78 1099.33 39.36 o 15 2 1 15927.30 16089.54 232.89 o 16 2 1 1030.84 1091.67 53.13 o 17 2 1 9187.17 9425.41 178.22 o 18 2 1 1976.70 2140.42 76.06 o -18 3 1 3049.50 3265.80 92.98 o -17 3 1 215.71 229.86 31.69 o -16 3 1 5570.94 5855.33 121.14 o -15 3 1 683.50 660.04 34.73 o -14 3 1 7787.20 7956.59 127.92 o -13 3 1 534.82 542.02 28.28 o -12 3 1 8704.73 8783.60 171.38 o -11 3 1 24.99 26.57 23.75 o -10 3 1 17662.26 17665.77 243.53 o -9 3 1 970.94 990.87 48.58 o -8 3 1 12229.02 12301.10 173.67 o -7 3 1 276.55 297.96 17.98 o -6 3 1 15588.71 15100.40 181.32 o -5 3 1 53.71 73.26 7.66 o -4 3 1 36992.33 37853.22 453.05 o -3 3 1 97.95 141.12 6.50 o -2 3 1 19641.05 19828.48 333.62 o -1 3 1 9038.14 10395.01 265.25 o 0 3 1 32028.10 33426.13 855.76 o 1 3 1 5.51 16.67 11.15 o 2 3 1 25485.48 26484.79 290.96 o 3 3 1 1822.12 2098.79 30.68 o 4 3 1 26492.33 27671.70 336.52 o 5 3 1 2666.67 2761.58 59.77 o 6 3 1 23064.83 23552.49 287.21 o 7 3 1 889.86 949.84 22.41 o 8 3 1 10119.92 10578.06 149.58 o 9 3 1 3714.92 3721.72 61.74 o 10 3 1 12595.26 12356.43 174.74 o 11 3 1 320.00 367.59 20.85 o 12 3 1 9871.94 9824.81 145.18 o 13 3 1 567.44 561.07 29.98 o 14 3 1 7759.25 7787.83 122.44 o 15 3 1 838.72 842.60 40.44 o 16 3 1 4585.56 4846.91 88.96 o 17 3 1 372.80 374.93 41.10 o 18 3 1 3466.47 3586.97 95.66 o -18 4 1 77.43 94.97 32.31 o -17 4 1 349.51 427.39 34.40 o -16 4 1 10.19 16.44 25.42 o -15 4 1 262.05 264.68 27.32 o -14 4 1 1.87 23.57 28.52 o -13 4 1 222.26 357.52 48.66 o -12 4 1 1.23 -5.93 20.49 o -11 4 1 883.11 888.47 30.41 o -10 4 1 2.59 28.62 26.78 o -8 4 1 171.35 203.00 54.54 o -7 4 1 27.77 49.99 12.15 o -6 4 1 554.27 558.17 17.06 o -5 4 1 993.11 1035.39 26.98 o -4 4 1 590.99 726.36 19.46 o -3 4 1 1344.65 1723.03 25.08 o -2 4 1 14.69 13.81 11.46 o -1 4 1 1055.89 1396.37 50.74 o 0 4 1 14.07 25.42 16.46 o 1 4 1 342.91 452.99 29.07 o 2 4 1 3075.07 3455.69 55.88 o 3 4 1 337.51 398.59 25.80 o 4 4 1 89.41 89.87 8.89 o 5 4 1 757.37 868.83 27.92 o 6 4 1 346.80 320.26 21.34 o 7 4 1 2049.96 2064.98 35.08 o 8 4 1 573.29 603.56 23.97 o 9 4 1 57.83 120.05 15.63 o 10 4 1 133.36 154.30 18.49 o 11 4 1 668.36 825.30 65.35 o 12 4 1 55.91 100.18 20.32 o 13 4 1 194.59 213.09 24.01 o 14 4 1 1.86 4.54 22.57 o 15 4 1 165.34 217.21 27.20 o 16 4 1 219.16 214.83 49.09 o 17 4 1 229.84 316.37 33.83 o -17 5 1 646.27 670.23 38.70 o -16 5 1 6735.09 6936.51 116.65 o -15 5 1 123.17 103.61 32.21 o -14 5 1 9622.34 9700.42 147.43 o -13 5 1 33.35 28.14 20.52 o -12 5 1 12980.15 13033.50 187.07 o -11 5 1 600.90 620.77 32.23 o -10 5 1 14011.94 14192.43 199.29 o -9 5 1 168.60 219.82 27.11 o -8 5 1 22705.01 22742.63 309.62 o -7 5 1 1228.22 1298.39 29.17 o -6 5 1 15624.28 16879.66 230.43 o -5 5 1 9.33 25.30 15.33 o -4 5 1 10094.95 10246.72 124.00 o -3 5 1 772.73 881.29 20.44 o -2 5 1 30813.84 31756.90 799.40 o -1 5 1 2038.60 2499.57 79.80 o 0 5 1 21751.81 22772.64 575.09 o 1 5 1 3621.17 3846.23 121.11 o 2 5 1 30690.44 31948.53 447.36 o 3 5 1 1477.21 1414.70 22.54 o 4 5 1 28722.48 29234.78 400.18 o 5 5 1 183.34 199.90 13.81 o 6 5 1 17254.69 16755.67 260.78 o 7 5 1 2962.50 2960.53 50.69 o 8 5 1 24694.55 24368.83 330.64 o 9 5 1 989.58 1030.21 30.68 o 10 5 1 16922.21 16444.30 229.82 o 11 5 1 1290.27 1246.25 36.57 o 12 5 1 15924.93 15640.72 221.97 o 13 5 1 968.98 961.59 38.67 o 14 5 1 10002.00 9807.80 149.79 o 15 5 1 499.34 543.52 33.00 o 16 5 1 5875.15 5916.87 104.22 o 17 5 1 555.91 572.66 50.99 o -17 6 1 10016.72 10721.57 212.76 o -16 6 1 271.57 379.08 56.68 o -15 6 1 12463.30 12627.13 238.15 o -14 6 1 1171.02 1151.87 55.41 o -13 6 1 14566.23 14830.87 213.58 o -12 6 1 128.74 136.98 21.53 o -11 6 1 18944.61 18803.20 262.08 o -10 6 1 203.27 197.13 19.27 o -9 6 1 17699.10 17993.83 248.64 o -8 6 1 237.56 303.82 17.07 o -7 6 1 24485.99 25068.87 339.17 o -5 6 1 34664.59 34539.71 497.44 o -4 6 1 162.14 233.14 16.92 o -3 6 1 29875.88 31090.98 521.01 o -2 6 1 56.69 35.01 29.17 o -1 6 1 30623.76 30974.48 781.58 o 0 6 1 1579.25 1658.37 47.08 o 1 6 1 39560.23 40164.83 993.70 o 2 6 1 53.71 81.04 19.73 o 3 6 1 25835.60 26367.35 408.04 o 4 6 1 1740.95 1815.31 41.96 o 5 6 1 41059.33 40213.26 579.44 o 6 6 1 2301.54 2238.46 37.58 o 7 6 1 35689.87 35168.15 473.47 o 8 6 1 482.50 452.51 23.44 o 9 6 1 20095.33 20053.16 276.01 o 10 6 1 1734.21 1726.96 41.71 o 11 6 1 24067.16 23423.20 323.07 o 12 6 1 882.84 881.99 36.73 o 13 6 1 13610.57 13285.62 194.02 o 14 6 1 1606.97 1643.49 93.71 o 15 6 1 11169.94 11294.19 218.20 o 16 6 1 1807.12 1830.33 104.65 o -16 7 1 2565.29 2670.94 84.61 o -15 7 1 89.40 82.35 61.83 o -14 7 1 3751.97 3852.41 96.99 o -13 7 1 12.35 7.90 32.46 o -12 7 1 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