#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018720.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_2018720_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'McKenzie, Christine J.' _publ_section_title ; Oxidation of a dinuclear manganese(II) complex to an oxide-bridged dimanganese(IV) complex ; _journal_coeditor_code QS3017 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m347 _journal_page_last m352 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.228 _cell_angle_beta 81.859 _cell_angle_gamma 88.578 _cell_length_a 12.4439 _cell_length_b 13.2598 _cell_length_c 13.5937 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file qs3017Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM0935 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.64 _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' 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 0 968.12 1023.15 22.71 o 4 0 0 3406.65 4091.89 87.63 o 5 0 0 853.64 1049.39 23.84 o 6 0 0 1042.94 1185.04 27.08 o 7 0 0 406.19 467.84 11.93 o 8 0 0 232.51 246.32 8.74 o 9 0 0 109.59 157.05 10.07 o 10 0 0 165.95 154.17 10.23 o 11 0 0 3.32 -2.95 15.37 o 12 0 0 205.27 230.36 29.63 o 13 0 0 543.64 568.49 45.54 o 14 0 0 554.02 502.34 45.93 o -14 1 0 371.23 353.82 41.99 o -13 1 0 10.99 -17.06 27.15 o -12 1 0 177.44 164.97 13.43 o -11 1 0 48.94 68.66 10.47 o -10 1 0 1863.93 2030.19 46.46 o -9 1 0 1024.13 999.21 24.86 o -8 1 0 6154.44 6465.93 155.93 o -7 1 0 3328.99 3574.78 77.82 o -6 1 0 10155.20 10919.11 232.89 o -5 1 0 286.48 357.43 8.76 o -4 1 0 1061.34 1465.58 27.67 o -3 1 0 12941.37 14821.71 267.16 o -2 1 0 1086.24 1316.82 26.36 o 2 1 0 7481.06 8468.00 180.76 o 3 1 0 1113.29 1186.79 25.93 o 4 1 0 384.37 520.03 11.25 o 5 1 0 679.96 654.35 14.11 o 6 1 0 2290.79 2489.75 49.29 o 7 1 0 346.38 363.08 9.50 o 8 1 0 93.56 103.07 5.44 o 9 1 0 44.15 72.79 10.09 o 10 1 0 415.07 396.09 18.55 o 11 1 0 1767.83 1717.26 70.94 o 12 1 0 1519.28 1432.21 81.16 o 13 1 0 1516.21 1578.42 90.96 o 14 1 0 213.68 260.98 36.99 o -14 2 0 72.59 81.08 35.11 o -13 2 0 471.20 426.97 24.44 o -12 2 0 156.35 138.36 15.34 o -11 2 0 53.55 68.82 12.99 o -10 2 0 685.76 703.87 20.44 o -9 2 0 3975.88 3959.67 97.36 o -8 2 0 305.15 361.80 12.14 o -7 2 0 1395.80 1567.46 33.00 o -6 2 0 42.97 60.46 4.91 o -5 2 0 665.26 738.91 25.77 o -4 2 0 1271.87 1419.61 28.46 o -3 2 0 902.57 1042.75 20.36 o -2 2 0 14500.25 16397.61 258.94 o -1 2 0 2007.38 2188.08 35.61 o 1 2 0 6383.10 6392.05 96.24 o 2 2 0 3784.39 3753.82 68.05 o 3 2 0 82.02 97.61 6.66 o 4 2 0 765.28 667.94 14.14 o 5 2 0 87.04 118.27 4.29 o 6 2 0 1968.93 2151.56 42.68 o 7 2 0 3025.31 2851.77 75.71 o 8 2 0 34.57 41.12 8.83 o 9 2 0 0.01 -11.48 11.48 o 10 2 0 0.35 15.63 10.25 o 11 2 0 248.24 275.69 20.39 o 12 2 0 737.46 683.31 49.05 o 13 2 0 543.27 554.85 43.83 o 14 2 0 286.58 257.69 37.20 o -14 3 0 178.42 139.94 33.06 o -13 3 0 93.67 92.93 16.97 o -12 3 0 441.36 363.57 22.91 o -11 3 0 196.55 177.74 17.10 o -10 3 0 27.70 23.97 9.14 o -9 3 0 287.47 325.09 14.21 o -8 3 0 581.28 648.36 17.10 o -7 3 0 1766.70 1913.11 40.14 o -6 3 0 4976.00 5598.11 111.10 o -5 3 0 1966.03 2185.08 38.61 o -4 3 0 580.86 653.90 13.42 o -3 3 0 2012.99 2436.38 40.06 o -2 3 0 591.97 605.15 10.87 o -1 3 0 2086.58 2034.22 31.61 o 0 3 0 1732.37 1871.52 33.11 o 1 3 0 3054.03 2923.90 44.67 o 2 3 0 45.06 37.62 3.53 o 3 3 0 12786.04 13040.72 252.75 o 4 3 0 5243.38 4836.40 94.40 o 5 3 0 882.27 816.76 20.45 o 6 3 0 1227.35 1154.55 27.74 o 7 3 0 594.57 563.42 34.08 o 8 3 0 3993.77 3869.42 109.59 o 9 3 0 72.46 115.51 10.88 o 10 3 0 1746.61 1705.92 64.41 o 11 3 0 521.58 541.58 48.41 o 12 3 0 36.15 21.47 23.31 o 13 3 0 85.35 123.84 30.11 o 14 3 0 42.58 75.35 32.37 o -14 4 0 228.46 220.13 23.09 o -13 4 0 51.95 46.96 18.21 o -12 4 0 20.60 4.57 15.89 o -11 4 0 75.74 61.55 17.36 o -10 4 0 162.28 164.56 18.53 o -9 4 0 7.92 5.63 7.92 o -8 4 0 1638.13 1789.97 35.78 o -7 4 0 552.70 559.32 14.43 o -6 4 0 1840.71 2121.51 43.64 o -5 4 0 20.21 15.18 4.87 o -4 4 0 2020.99 2123.40 37.56 o -3 4 0 323.20 379.33 8.23 o -2 4 0 11103.74 11625.64 175.48 o -1 4 0 47.31 52.32 3.92 o 0 4 0 104.68 128.74 4.89 o 1 4 0 13929.66 13263.88 199.63 o 2 4 0 503.22 421.06 8.50 o 3 4 0 7710.80 7173.45 121.12 o 4 4 0 161.57 170.22 6.64 o 5 4 0 7287.29 6895.61 134.43 o 6 4 0 25.43 18.69 3.78 o 7 4 0 2809.31 2827.37 88.13 o 8 4 0 1692.21 1711.23 52.77 o 9 4 0 2061.20 2063.72 61.11 o 10 4 0 281.21 278.18 21.94 o 11 4 0 250.91 223.09 23.31 o 12 4 0 3.00 23.22 25.06 o 13 4 0 129.33 121.57 30.36 o -13 5 0 488.49 458.87 26.54 o -12 5 0 10.84 25.05 15.46 o -11 5 0 156.75 151.38 14.60 o -10 5 0 372.44 425.69 18.73 o -9 5 0 616.09 602.26 38.45 o -8 5 0 74.40 85.02 9.97 o -7 5 0 1052.28 1050.11 23.37 o -6 5 0 740.36 868.60 21.34 o -5 5 0 3186.61 3107.76 54.76 o -4 5 0 1043.94 1060.67 19.84 o -3 5 0 4024.18 3769.17 58.48 o -2 5 0 194.58 179.56 5.95 o -1 5 0 1745.13 1406.74 24.47 o 0 5 0 502.11 450.89 10.27 o 1 5 0 9839.17 9120.16 178.78 o 2 5 0 603.32 620.40 13.01 o 3 5 0 922.98 1025.07 25.98 o 4 5 0 1342.79 1175.56 27.61 o 5 5 0 769.44 636.80 15.22 o 6 5 0 393.43 392.70 13.26 o 7 5 0 1850.36 1838.21 54.66 o 8 5 0 1.26 3.72 10.73 o 9 5 0 2340.53 2265.98 67.16 o 10 5 0 399.36 379.03 48.26 o 11 5 0 18.18 -23.31 23.61 o 12 5 0 31.48 38.02 28.39 o 13 5 0 106.75 106.95 32.93 o -13 6 0 164.31 162.75 24.95 o -12 6 0 148.63 190.90 24.64 o -11 6 0 1368.46 1297.90 45.31 o -10 6 0 115.00 129.25 16.02 o -9 6 0 1178.78 1213.14 36.36 o -8 6 0 359.14 384.35 15.32 o -7 6 0 206.98 252.43 12.83 o -6 6 0 5.79 9.86 8.80 o -5 6 0 1517.02 1698.70 34.33 o -4 6 0 910.70 1099.04 22.32 o -3 6 0 14826.89 14409.92 230.09 o -2 6 0 1534.94 1533.40 27.20 o -1 6 0 7814.10 7464.90 126.91 o 0 6 0 270.70 269.93 15.51 o 1 6 0 970.04 1024.12 21.54 o 2 6 0 51.13 62.96 5.15 o 3 6 0 2055.17 1781.23 37.36 o 4 6 0 4.01 6.87 5.38 o 5 6 0 504.13 513.93 21.84 o 6 6 0 48.07 47.07 7.01 o 7 6 0 667.16 607.33 16.55 o 8 6 0 2137.22 2263.61 67.54 o 9 6 0 0.99 -12.74 14.71 o 10 6 0 1127.59 1285.96 74.84 o 11 6 0 296.91 254.70 32.24 o 12 6 0 966.17 1145.87 73.34 o 13 6 0 256.14 234.04 39.17 o -13 7 0 81.41 70.43 25.21 o -12 7 0 278.34 234.45 27.62 o -11 7 0 187.34 205.02 20.61 o -10 7 0 2057.58 1985.72 76.25 o -9 7 0 619.56 629.08 23.85 o -8 7 0 1.83 -3.05 10.25 o -7 7 0 4.71 18.06 8.64 o -6 7 0 3588.67 3459.26 66.02 o -5 7 0 55.90 49.67 11.47 o -4 7 0 5809.75 5729.79 114.12 o -3 7 0 969.55 962.52 21.93 o -2 7 0 6618.33 6641.99 114.09 o -1 7 0 624.35 715.39 16.44 o 0 7 0 935.96 840.25 19.29 o 1 7 0 54.92 59.93 6.53 o 2 7 0 4975.10 4667.70 93.50 o 3 7 0 3424.45 3200.64 78.01 o 4 7 0 964.81 889.27 25.95 o 5 7 0 61.42 45.27 9.60 o 6 7 0 1179.90 1089.42 27.02 o 7 7 0 41.42 30.24 6.97 o 8 7 0 828.08 820.28 38.85 o 9 7 0 2339.92 2291.70 121.28 o 10 7 0 2649.69 2653.74 139.71 o 11 7 0 35.91 58.11 29.25 o 12 7 0 104.41 111.14 34.72 o -12 8 0 1112.26 1011.10 51.22 o -11 8 0 43.15 18.00 23.58 o -10 8 0 2183.60 2126.08 59.21 o -9 8 0 1.96 -1.04 13.65 o -8 8 0 39.44 44.32 17.42 o -7 8 0 32.84 8.82 11.01 o -6 8 0 19.10 9.68 12.72 o -5 8 0 72.36 82.85 10.76 o -4 8 0 217.91 195.73 12.11 o -3 8 0 350.86 375.22 14.97 o -2 8 0 34.74 34.11 8.31 o -1 8 0 2319.55 2101.91 41.63 o 0 8 0 129.92 143.78 13.93 o 1 8 0 4181.90 3875.19 72.89 o 2 8 0 1975.70 1842.22 37.06 o 3 8 0 5605.07 5316.05 98.52 o 4 8 0 1609.56 1575.75 37.89 o 5 8 0 3.40 -0.94 7.72 o 6 8 0 36.10 42.22 8.44 o 7 8 0 470.56 487.15 15.96 o 8 8 0 742.32 730.77 53.15 o 9 8 0 591.83 642.08 47.60 o 10 8 0 184.24 266.75 34.68 o 11 8 0 4.87 -1.07 30.45 o -11 9 0 671.83 663.09 41.19 o -10 9 0 75.41 73.78 17.46 o -9 9 0 939.47 1002.24 35.47 o -8 9 0 64.90 85.99 15.60 o -7 9 0 2124.45 2097.19 57.53 o -6 9 0 32.01 26.27 11.60 o -5 9 0 712.72 695.48 22.65 o -4 9 0 423.39 449.30 18.61 o -3 9 0 2703.14 2683.89 62.61 o -2 9 0 21.32 -0.01 9.39 o -1 9 0 786.30 800.73 27.37 o 0 9 0 716.26 694.54 19.84 o 1 9 0 950.83 985.14 29.90 o 2 9 0 47.69 71.68 8.40 o 3 9 0 108.94 115.37 9.11 o 4 9 0 178.83 166.21 12.00 o 5 9 0 3.34 -9.40 9.40 o 6 9 0 78.88 84.40 12.74 o 7 9 0 179.44 198.60 17.08 o 8 9 0 5.44 32.36 24.29 o 9 9 0 17.04 58.50 29.68 o 10 9 0 7.80 -1.11 29.72 o 11 9 0 58.05 50.85 36.82 o -10 10 0 110.51 74.75 19.40 o -9 10 0 1.70 -16.20 17.21 o -8 10 0 220.94 205.91 19.15 o -7 10 0 506.95 505.75 27.47 o -6 10 0 1061.44 1005.33 34.57 o -5 10 0 19.29 -12.13 12.13 o -4 10 0 204.60 189.33 14.76 o -3 10 0 94.69 103.22 12.68 o -2 10 0 264.92 235.41 14.42 o -1 10 0 32.79 30.81 10.11 o 0 10 0 101.67 92.50 10.44 o 1 10 0 267.18 245.34 14.31 o 2 10 0 2313.41 2267.27 53.91 o 3 10 0 1.67 -4.27 11.43 o 4 10 0 1577.26 1494.89 52.73 o 5 10 0 1234.84 1256.79 54.02 o 6 10 0 2385.04 2319.61 85.82 o 7 10 0 170.44 199.97 22.19 o 8 10 0 200.22 220.89 18.25 o 9 10 0 250.57 230.83 38.14 o 10 10 0 271.74 377.81 45.37 o -9 11 0 242.60 247.11 23.45 o -8 11 0 14.81 23.63 17.79 o -7 11 0 85.14 98.44 18.08 o -6 11 0 373.11 359.37 21.97 o -5 11 0 17.36 23.44 16.18 o -4 11 0 199.07 200.09 16.03 o -3 11 0 199.06 186.16 16.80 o -2 11 0 1911.72 1794.75 61.87 o -1 11 0 922.56 941.43 54.08 o 0 11 0 963.83 1043.71 34.81 o 1 11 0 254.10 253.14 17.63 o 2 11 0 187.45 220.29 20.05 o 3 11 0 377.94 390.04 19.92 o 4 11 0 74.31 72.54 15.68 o 5 11 0 601.59 607.32 32.85 o 6 11 0 829.08 825.29 40.02 o 7 11 0 196.78 228.30 22.50 o 8 11 0 78.31 81.36 17.29 o 9 11 0 114.06 125.42 39.68 o -8 12 0 61.10 23.81 29.36 o -7 12 0 19.84 0.21 21.67 o -6 12 0 247.07 270.19 27.12 o -5 12 0 648.77 654.22 32.82 o -4 12 0 770.55 781.50 40.14 o -3 12 0 555.23 617.34 55.48 o -2 12 0 1.29 10.34 16.60 o -1 12 0 1347.72 1322.19 42.44 o 0 12 0 157.67 189.03 32.34 o 1 12 0 11.55 23.99 15.73 o 2 12 0 31.04 25.57 15.48 o 3 12 0 327.52 287.64 21.54 o 4 12 0 8.21 14.34 20.20 o 5 12 0 201.60 214.06 24.55 o 6 12 0 1.61 -6.93 23.54 o 7 12 0 130.26 95.74 22.04 o -6 13 0 233.33 202.60 27.07 o -5 13 0 738.86 744.56 37.71 o -4 13 0 26.61 27.18 22.47 o -3 13 0 211.71 181.52 23.86 o -2 13 0 469.47 476.32 27.00 o -1 13 0 1204.60 1332.30 44.55 o 0 13 0 988.81 1033.64 74.80 o 1 13 0 21.77 35.15 17.47 o 2 13 0 500.14 605.64 50.41 o 3 13 0 59.37 74.91 23.72 o 4 13 0 118.38 101.87 25.54 o 5 13 0 160.79 136.01 25.49 o 6 13 0 198.01 162.41 25.68 o -4 14 0 276.28 285.49 31.16 o -3 14 0 136.11 145.27 26.73 o -2 14 0 349.40 363.96 30.37 o -1 14 0 12.34 17.15 20.45 o 0 14 0 691.73 748.46 32.88 o 1 14 0 0.20 20.08 24.06 o 2 14 0 32.11 8.25 24.93 o 3 14 0 142.14 133.63 28.74 o -1 -14 1 199.54 199.83 28.34 o 0 -14 1 31.72 47.61 27.22 o 1 -14 1 306.29 310.64 26.41 o 2 -14 1 153.34 201.47 28.68 o -5 -13 1 337.70 377.47 32.17 o -4 -13 1 1.26 41.67 25.49 o -3 -13 1 11.37 8.05 21.70 o -2 -13 1 36.63 41.22 21.77 o -1 -13 1 24.38 18.30 21.76 o 0 -13 1 1070.66 1174.56 41.09 o 1 -13 1 123.66 165.02 21.19 o 2 -13 1 696.46 744.71 32.37 o 3 -13 1 21.67 0.20 21.83 o 4 -13 1 725.82 837.73 40.18 o 5 -13 1 235.74 251.37 27.50 o 6 -13 1 936.51 934.70 43.16 o -7 -12 1 38.36 25.70 19.64 o -6 -12 1 365.64 438.09 45.97 o -5 -12 1 739.09 687.65 70.07 o -4 -12 1 788.52 805.57 42.06 o -3 -12 1 308.08 276.79 23.23 o -2 -12 1 264.55 261.85 19.99 o -1 -12 1 484.93 529.56 34.58 o 0 -12 1 200.84 203.14 19.39 o 1 -12 1 354.91 368.84 22.65 o 2 -12 1 57.80 52.63 16.55 o 3 -12 1 378.72 355.17 22.56 o 4 -12 1 2.96 2.94 19.78 o 5 -12 1 1328.44 1279.87 86.17 o 6 -12 1 143.44 181.19 31.28 o 7 -12 1 1087.35 968.89 51.85 o 8 -12 1 0.32 -0.64 24.01 o -8 -11 1 78.66 112.98 38.40 o -7 -11 1 228.70 256.93 21.36 o -6 -11 1 9.98 14.14 18.08 o -5 -11 1 662.21 718.22 37.19 o -4 -11 1 230.55 243.18 26.04 o -3 -11 1 816.44 786.16 29.09 o -2 -11 1 1200.88 1229.11 48.94 o -1 -11 1 195.12 222.23 19.38 o 0 -11 1 165.24 212.69 19.83 o 1 -11 1 246.36 255.03 29.99 o 2 -11 1 53.68 71.31 18.33 o 3 -11 1 377.96 401.00 21.63 o 4 -11 1 31.55 19.34 15.06 o 5 -11 1 76.38 47.88 26.92 o 6 -11 1 518.51 511.69 29.14 o 7 -11 1 548.70 518.42 29.20 o 8 -11 1 143.85 147.20 24.00 o 9 -11 1 250.80 223.52 26.32 o -9 -10 1 97.38 212.19 37.46 o -8 -10 1 121.72 117.00 33.10 o -7 -10 1 0.97 8.89 13.77 o -6 -10 1 213.60 191.90 18.74 o -5 -10 1 5.18 -11.11 31.92 o -4 -10 1 397.29 430.05 19.64 o -3 -10 1 12.05 25.67 12.40 o -2 -10 1 1345.81 1250.48 37.79 o -1 -10 1 569.17 529.06 19.74 o 0 -10 1 314.06 325.45 16.18 o 1 -10 1 2.18 10.09 11.35 o 2 -10 1 23.45 18.01 11.83 o 3 -10 1 43.44 42.06 12.68 o 4 -10 1 607.87 608.62 28.15 o 5 -10 1 177.24 143.28 15.16 o 6 -10 1 423.82 421.66 22.34 o 7 -10 1 5.85 27.91 15.87 o 8 -10 1 1582.43 1497.70 46.92 o 9 -10 1 64.91 52.83 19.36 o 10 -10 1 700.92 642.59 30.33 o -10 -9 1 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