#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018722.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_2018722_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 94.978 _cell_angle_beta 110.547 _cell_angle_gamma 104.276 _cell_length_a 9.8698 _cell_length_b 10.6007 _cell_length_c 13.9273 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8099 _[local]_cod_data_source_file qs3017IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' CM1145 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.60 _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' 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 2508.50 2549.56 18.33 o 3 0 0 13796.91 14166.56 99.63 o 4 0 0 22208.69 22774.11 165.10 o 5 0 0 58.54 67.84 3.11 o 6 0 0 896.22 878.60 10.85 o 7 0 0 2818.84 2816.86 28.23 o 8 0 0 898.75 880.45 14.41 o 9 0 0 442.98 511.99 12.25 o 10 0 0 1307.23 1401.89 31.06 o -11 1 0 1047.52 1084.96 22.75 o -10 1 0 68.59 70.01 6.31 o -9 1 0 55.25 50.30 4.98 o -8 1 0 1642.14 1603.44 18.82 o -7 1 0 2995.94 3009.78 28.80 o -6 1 0 499.30 511.76 8.51 o -5 1 0 3171.90 3171.27 29.24 o -4 1 0 1204.05 1354.29 16.04 o -3 1 0 16543.95 16509.52 199.42 o -2 1 0 3743.45 3754.56 70.24 o 2 1 0 23841.46 24840.99 149.95 o 3 1 0 14777.82 14465.99 97.83 o 4 1 0 4.40 6.98 1.68 o 5 1 0 1517.91 1477.34 15.19 o 6 1 0 3443.90 3570.52 31.08 o 7 1 0 6291.11 6341.21 58.44 o 8 1 0 2.57 0.09 3.76 o 9 1 0 6.18 6.78 4.82 o 10 1 0 1444.03 1516.08 30.69 o -11 2 0 837.05 832.26 22.34 o -10 2 0 371.65 403.82 13.49 o -9 2 0 151.12 153.16 6.20 o -8 2 0 1711.85 1713.89 22.39 o -7 2 0 1237.13 1276.47 15.45 o -6 2 0 240.27 221.85 5.25 o -5 2 0 243.99 234.86 4.87 o -4 2 0 2287.86 2108.38 42.13 o -3 2 0 34.01 47.72 5.57 o -2 2 0 5442.11 5571.30 56.64 o -1 2 0 19353.47 20965.18 132.15 o 0 2 0 31205.94 32075.05 196.13 o 1 2 0 248.52 226.93 3.09 o 2 2 0 8834.32 8972.06 58.66 o 3 2 0 3624.12 3657.34 26.31 o 4 2 0 5459.22 5416.57 41.69 o 5 2 0 188.82 175.48 4.85 o 6 2 0 305.93 309.73 6.06 o 7 2 0 927.58 910.75 13.61 o 8 2 0 374.45 373.65 9.78 o 9 2 0 923.54 940.23 26.29 o 10 2 0 286.48 306.22 17.36 o -11 3 0 1815.96 1918.08 30.37 o -10 3 0 216.62 200.35 7.47 o -9 3 0 1277.33 1258.92 17.44 o -8 3 0 18.37 21.59 3.99 o -7 3 0 8174.52 8225.84 106.76 o -6 3 0 335.13 294.09 17.14 o -5 3 0 4418.62 4755.79 88.53 o -4 3 0 4537.06 4648.23 63.61 o -3 3 0 10584.23 10672.56 117.20 o -2 3 0 227.13 260.70 3.45 o -1 3 0 28081.82 29019.10 176.70 o 0 3 0 4406.83 4625.48 29.73 o 1 3 0 169.34 266.18 5.27 o 2 3 0 17676.74 17049.17 109.27 o 3 3 0 4649.99 4335.28 37.48 o 4 3 0 1271.93 1299.52 12.09 o 5 3 0 244.14 230.99 5.90 o 6 3 0 2883.91 2930.68 30.32 o 7 3 0 1361.34 1379.26 20.74 o 8 3 0 612.76 590.78 18.56 o 9 3 0 344.40 345.14 11.05 o -11 4 0 245.68 244.33 9.61 o -10 4 0 514.14 536.68 12.59 o -9 4 0 793.92 771.48 44.09 o -8 4 0 1951.02 1930.48 51.00 o -7 4 0 490.36 475.48 18.97 o -6 4 0 1095.73 1054.46 27.92 o -5 4 0 2658.06 2608.60 34.40 o -4 4 0 12829.02 12954.65 110.57 o -3 4 0 6.72 11.11 1.48 o -2 4 0 655.10 604.87 5.84 o -1 4 0 6058.47 5824.10 39.39 o 0 4 0 13595.64 13505.45 83.98 o 1 4 0 10370.10 10678.94 69.29 o 2 4 0 5936.18 5789.08 40.19 o 3 4 0 3132.69 3134.22 25.86 o 4 4 0 811.01 803.84 9.81 o 5 4 0 5279.33 5212.99 42.16 o 6 4 0 1102.38 1080.34 16.99 o 7 4 0 1757.49 1754.86 27.47 o 8 4 0 54.02 44.79 7.23 o 9 4 0 1768.23 1829.35 32.58 o -11 5 0 2061.81 2200.27 85.83 o -10 5 0 27.46 0.94 12.66 o -9 5 0 374.39 385.84 24.62 o -8 5 0 748.63 690.43 40.81 o -7 5 0 1972.87 1986.61 62.85 o -6 5 0 4117.25 4077.60 66.86 o -5 5 0 1172.88 1191.38 13.13 o -4 5 0 2999.01 3112.42 28.53 o -3 5 0 1507.80 1490.88 13.72 o -2 5 0 15811.45 16249.87 104.86 o -1 5 0 7029.10 7170.94 48.64 o 0 5 0 3409.59 3526.62 24.35 o 1 5 0 2237.51 2199.62 18.13 o 2 5 0 12050.12 11571.77 85.96 o 3 5 0 669.77 658.24 8.96 o 4 5 0 192.08 179.26 5.45 o 5 5 0 673.44 690.61 10.70 o 6 5 0 1369.98 1373.65 25.58 o 7 5 0 160.91 169.42 10.20 o 8 5 0 949.75 1025.95 23.81 o -11 6 0 347.79 337.71 34.24 o -10 6 0 29.58 22.51 14.07 o -8 6 0 590.31 567.42 19.43 o -7 6 0 5.82 -0.67 2.25 o -6 6 0 7.69 5.34 2.12 o -5 6 0 3915.24 3916.14 44.41 o -4 6 0 2086.40 2075.89 19.78 o -3 6 0 3088.41 3239.97 27.81 o -2 6 0 78.99 103.40 3.68 o -1 6 0 3237.76 3233.00 24.04 o 0 6 0 180.31 184.12 4.25 o 1 6 0 8150.58 8065.21 60.29 o 2 6 0 31.00 30.73 2.96 o 3 6 0 80.50 84.46 4.09 o 4 6 0 743.04 720.51 12.18 o 5 6 0 1704.18 1658.30 27.50 o 6 6 0 913.34 894.08 22.85 o 7 6 0 347.64 379.70 18.60 o 8 6 0 362.94 378.51 23.93 o -11 7 0 587.47 637.90 42.21 o -9 7 0 532.22 504.03 12.45 o -8 7 0 1021.04 1019.78 14.87 o -7 7 0 242.27 229.44 6.62 o -6 7 0 434.76 441.13 8.48 o -5 7 0 455.81 459.38 9.52 o -4 7 0 255.87 253.48 5.77 o -3 7 0 16.77 11.21 2.32 o -2 7 0 8720.57 8563.92 64.53 o -1 7 0 672.09 910.70 10.81 o 0 7 0 186.92 190.42 4.88 o 1 7 0 641.73 637.16 9.38 o 2 7 0 9929.57 9767.25 80.13 o 3 7 0 179.29 176.18 6.48 o 4 7 0 760.55 745.71 18.46 o 5 7 0 558.90 559.12 23.18 o 6 7 0 1374.24 1414.37 35.38 o 7 7 0 58.34 51.78 10.26 o -10 8 0 283.61 278.72 12.59 o -9 8 0 2335.73 2386.34 37.67 o -8 8 0 171.25 156.63 7.66 o -7 8 0 196.60 191.67 7.77 o -6 8 0 2053.87 2012.05 26.72 o -5 8 0 4667.46 4755.21 43.93 o -4 8 0 2.47 0.36 2.62 o -3 8 0 3888.10 3869.95 34.48 o -2 8 0 3609.98 3600.99 32.79 o -1 8 0 2373.81 2347.28 21.36 o 0 8 0 980.20 1045.57 17.16 o 1 8 0 5291.97 5241.38 50.54 o 2 8 0 15.23 16.55 4.70 o 3 8 0 9.26 0.10 4.84 o 4 8 0 1301.31 1348.78 30.24 o 5 8 0 1241.06 1265.31 38.32 o 6 8 0 137.25 118.66 13.10 o -10 9 0 2001.68 2137.26 53.94 o -9 9 0 901.16 902.07 19.23 o -8 9 0 1345.27 1344.34 28.57 o -7 9 0 4.51 -4.48 4.48 o -6 9 0 2853.27 2750.22 46.10 o -5 9 0 470.93 446.93 10.36 o -4 9 0 151.33 149.45 7.31 o -3 9 0 1793.51 1728.60 22.74 o -2 9 0 3046.71 3153.07 34.92 o -1 9 0 73.76 62.68 5.29 o 0 9 0 65.55 71.67 5.19 o 1 9 0 1971.55 1910.36 31.10 o 2 9 0 2508.17 2570.08 41.50 o 3 9 0 33.01 32.60 8.10 o 4 9 0 870.28 873.88 31.33 o 5 9 0 298.31 327.74 21.99 o -9 10 0 2159.79 2234.20 45.47 o -8 10 0 157.12 183.42 10.30 o -7 10 0 241.71 225.78 11.72 o -6 10 0 2511.24 2403.21 43.18 o -5 10 0 2099.98 2066.68 31.11 o -4 10 0 184.77 170.84 8.11 o -3 10 0 2860.51 2796.70 38.09 o -2 10 0 1920.08 1812.05 33.09 o -1 10 0 890.68 948.26 32.35 o 0 10 0 1039.01 1059.42 28.39 o 1 10 0 2859.30 2891.13 56.79 o 2 10 0 159.13 179.49 20.73 o 3 10 0 103.73 121.12 26.50 o 4 10 0 465.07 511.62 31.24 o -8 11 0 3.05 -5.54 5.67 o -7 11 0 1715.23 1692.07 34.55 o -6 11 0 1466.90 1454.60 29.23 o -5 11 0 16.10 -4.58 4.78 o -4 11 0 5.16 -1.85 5.80 o -3 11 0 2796.34 2872.34 54.56 o -2 11 0 222.25 225.83 14.11 o -1 11 0 456.93 443.97 21.14 o 0 11 0 302.04 305.87 20.15 o 1 11 0 846.76 837.54 26.82 o 2 11 0 332.54 360.38 29.62 o -7 12 0 1073.64 1086.72 31.35 o -6 12 0 1202.19 1238.27 23.91 o -5 12 0 403.04 442.63 24.51 o -4 12 0 1693.85 1687.45 43.58 o -3 12 0 1034.48 1058.42 33.24 o -2 12 0 109.90 90.83 13.03 o -1 12 0 29.33 77.43 12.41 o 0 12 0 2267.84 2288.88 57.63 o 1 12 0 445.54 512.66 45.50 o 3 -13 1 675.96 758.96 29.24 o 4 -13 1 1317.18 1387.42 68.01 o -1 -12 1 7.09 -15.95 15.95 o 0 -12 1 0.93 -7.37 8.54 o 1 -12 1 2960.68 3058.03 69.40 o 2 -12 1 756.51 768.63 28.28 o 3 -12 1 148.31 147.18 14.49 o 4 -12 1 214.96 234.58 16.50 o 5 -12 1 3316.01 3445.41 61.04 o 6 -12 1 180.72 145.65 10.16 o 7 -12 1 715.30 778.88 25.85 o -3 -11 1 572.68 631.33 51.59 o -2 -11 1 1048.55 1121.04 47.26 o -1 -11 1 0.37 -3.40 6.87 o 0 -11 1 3094.23 3135.93 69.30 o 1 -11 1 400.22 395.94 16.87 o 2 -11 1 400.30 400.86 16.72 o 3 -11 1 392.10 379.02 23.60 o 4 -11 1 2581.09 2529.13 47.19 o 5 -11 1 1425.27 1382.06 26.51 o 6 -11 1 12.69 4.80 12.85 o 7 -11 1 750.11 766.10 21.08 o 8 -11 1 2275.74 2327.65 42.99 o -4 -10 1 198.25 195.02 21.96 o -3 -10 1 1009.95 1089.89 80.33 o -2 -10 1 47.36 42.81 10.75 o -1 -10 1 313.92 291.47 18.96 o 0 -10 1 1045.97 975.37 26.69 o 1 -10 1 806.83 764.42 17.84 o 2 -10 1 81.45 87.34 7.97 o 3 -10 1 3332.71 3362.37 47.30 o 4 -10 1 471.89 443.41 11.57 o 5 -10 1 3379.59 3418.49 46.26 o 6 -10 1 239.18 252.33 12.48 o 7 -10 1 4269.28 4354.42 69.35 o 8 -10 1 135.41 121.25 9.14 o 9 -10 1 391.74 421.19 15.97 o -5 -9 1 8.37 19.53 16.62 o -4 -9 1 1239.73 1295.69 33.87 o -3 -9 1 231.30 241.58 15.63 o -2 -9 1 1770.07 1717.34 31.14 o -1 -9 1 59.42 66.99 6.59 o 0 -9 1 1896.99 1924.64 24.07 o 1 -9 1 301.41 321.27 10.54 o 2 -9 1 1.89 -3.08 3.08 o 3 -9 1 2011.43 1964.60 26.41 o 4 -9 1 4464.93 4464.62 53.55 o 5 -9 1 47.60 29.99 4.43 o 6 -9 1 917.76 911.27 20.84 o 7 -9 1 4314.79 4285.93 66.55 o 8 -9 1 2852.25 2838.63 46.55 o 9 -9 1 1506.48 1577.07 28.89 o -6 -8 1 157.53 135.20 13.67 o -5 -8 1 35.33 36.86 10.02 o -4 -8 1 1439.27 1465.57 35.01 o -3 -8 1 3551.19 3518.14 51.64 o -2 -8 1 572.07 549.82 14.08 o -1 -8 1 2339.32 2313.77 26.35 o 0 -8 1 2708.24 2711.79 24.92 o 1 -8 1 2597.38 2559.41 23.45 o 2 -8 1 2319.22 2281.55 26.77 o 3 -8 1 2384.11 2435.15 24.34 o 4 -8 1 2611.72 2594.68 26.60 o 5 -8 1 972.25 967.26 13.09 o 6 -8 1 4119.25 4062.58 51.46 o 7 -8 1 2903.73 2923.19 46.48 o 8 -8 1 634.25 628.10 14.76 o 9 -8 1 167.59 160.49 7.55 o 10 -8 1 2704.29 2724.10 60.19 o -7 -7 1 461.75 415.43 20.36 o -6 -7 1 391.02 412.62 19.62 o -5 -7 1 1145.55 1145.25 29.45 o -4 -7 1 2810.87 2762.77 42.65 o -3 -7 1 5.74 7.16 3.88 o -2 -7 1 933.59 912.24 16.70 o -1 -7 1 2178.32 2156.98 21.82 o 0 -7 1 4205.47 4127.39 32.89 o 1 -7 1 31.30 23.41 2.33 o 2 -7 1 332.73 342.73 6.00 o 3 -7 1 4948.47 4866.30 42.88 o 4 -7 1 3246.99 3364.39 32.01 o 5 -7 1 510.14 523.84 8.95 o 6 -7 1 4870.72 4926.72 52.20 o 7 -7 1 7184.09 7287.33 79.40 o 8 -7 1 101.13 108.95 5.26 o 9 -7 1 1598.96 1641.82 31.08 o 10 -7 1 1270.24 1247.59 25.27 o -8 -6 1 534.81 591.96 22.23 o -7 -6 1 695.58 685.71 20.39 o -6 -6 1 30.74 17.71 6.56 o -5 -6 1 18.50 27.60 6.11 o -4 -6 1 2376.59 2338.23 26.50 o -3 -6 1 129.05 114.02 4.64 o -2 -6 1 4609.24 4443.93 37.43 o -1 -6 1 1408.10 1440.65 15.20 o 0 -6 1 1435.95 1452.91 13.06 o 1 -6 1 1868.50 1921.01 19.41 o 2 -6 1 8007.15 8105.72 58.83 o 3 -6 1 2576.84 2674.10 25.49 o 4 -6 1 157.87 158.64 4.07 o 5 -6 1 59.48 57.33 5.58 o 6 -6 1 4832.77 4776.51 52.54 o 7 -6 1 3371.99 3364.43 41.42 o 8 -6 1 114.57 117.15 4.63 o 9 -6 1 730.35 703.39 15.43 o 10 -6 1 2503.13 2561.93 54.16 o -9 -5 1 104.82 123.00 11.56 o -8 -5 1 400.49 399.02 14.66 o -7 -5 1 817.19 778.74 18.75 o -6 -5 1 88.59 84.71 6.77 o -5 -5 1 3441.24 3436.17 35.68 o -4 -5 1 1122.73 1152.89 15.09 o -3 -5 1 299.07 288.63 6.53 o -2 -5 1 70.31 73.68 3.15 o -1 -5 1 11510.77 11632.17 80.54 o 0 -5 1 661.79 623.96 6.81 o 1 -5 1 1017.99 1055.03 12.28 o 2 -5 1 7.79 10.56 1.85 o 3 -5 1 20294.47 20687.02 160.34 o 4 -5 1 446.23 455.01 6.94 o 5 -5 1 2078.32 2054.03 31.59 o 6 -5 1 2908.05 2966.30 42.67 o 7 -5 1 6209.31 6156.36 106.13 o 8 -5 1 382.39 389.66 13.81 o 9 -5 1 2714.43 2726.52 41.79 o 10 -5 1 677.53 695.88 18.80 o 11 -5 1 355.96 350.19 18.51 o -9 -4 1 22.00 18.25 6.39 o -8 -4 1 3280.02 3335.19 44.64 o -7 -4 1 1406.32 1385.03 21.47 o -6 -4 1 14.79 6.10 3.63 o -5 -4 1 1370.50 1313.79 14.50 o -4 -4 1 6883.90 6780.42 53.56 o -3 -4 1 65.89 56.43 3.41 o -2 -4 1 1518.94 1315.00 11.60 o -1 -4 1 4429.08 4453.41 30.86 o 0 -4 1 6904.73 6661.09 51.07 o 1 -4 1 1133.37 1168.07 10.20 o 2 -4 1 22576.88 24692.60 175.72 o 3 -4 1 4259.48 4520.76 34.09 o 4 -4 1 103.51 165.66 16.93 o 5 -4 1 2721.88 2784.93 37.01 o 6 -4 1 13635.85 13904.65 167.32 o 7 -4 1 3.56 1.06 2.65 o 8 -4 1 325.04 333.47 7.56 o 9 -4 1 4026.40 4029.34 49.83 o 10 -4 1 2336.54 2372.00 39.25 o 11 -4 1 530.68 558.71 18.04 o -10 -3 1 132.83 124.96 10.98 o -9 -3 1 2196.94 2261.50 32.29 o -8 -3 1 503.43 514.98 12.90 o -7 -3 1 408.56 417.18 9.17 o -6 -3 1 63.46 76.86 4.54 o -5 -3 1 7137.38 7042.77 64.30 o -4 -3 1 32.51 35.74 2.72 o -3 -3 1 9.75 1.57 1.54 o -2 -3 1 1922.17 1877.57 14.20 o -1 -3 1 1949.28 1736.78 13.08 o 0 -3 1 37.37 58.22 2.30 o 1 -3 1 408.58 377.64 3.98 o 2 -3 1 6448.68 6797.20 53.30 o 3 -3 1 9416.70 9224.82 82.85 o 4 -3 1 74.16 61.29 3.16 o 5 -3 1 831.19 796.24 18.29 o 6 -3 1 2327.66 2381.04 29.52 o 7 -3 1 560.97 539.82 8.61 o 8 -3 1 1423.06 1409.91 18.23 o 9 -3 1 1958.43 1966.03 27.96 o 10 -3 1 53.82 51.98 6.25 o 11 -3 1 16.45 18.24 5.10 o -10 -2 1 71.35 81.18 9.13 o -9 -2 1 41.20 52.26 6.78 o -8 -2 1 5351.21 5197.88 57.12 o -7 -2 1 14.56 14.15 2.96 o -6 -2 1 2517.00 2558.41 24.92 o -5 -2 1 653.00 701.60 9.20 o -4 -2 1 9570.88 9607.22 83.46 o -3 -2 1 41.48 35.59 2.08 o -2 -2 1 683.22 655.42 6.43 o -1 -2 1 1839.25 1773.55 12.54 o 0 -2 1 6203.36 6658.35 46.57 o 1 -2 1 237.58 223.69 2.88 o 2 -2 1 187.96 188.13 3.37 o 3 -2 1 430.94 455.93 7.79 o 4 -2 1 54.18 81.02 3.95 o 5 -2 1 2154.00 2218.41 29.17 o 6 -2 1 1622.01 1556.45 19.22 o 7 -2 1 6.44 6.33 2.75 o 8 -2 1 394.31 392.32 10.73 o 9 -2 1 1835.98 1791.49 29.71 o 10 -2 1 357.80 349.55 10.69 o 11 -2 1 516.70 532.14 53.24 o -10 -1 1 488.79 494.64 14.22 o -9 -1 1 2472.56 2589.66 38.06 o -8 -1 1 1215.65 1186.30 19.05 o -7 -1 1 563.43 568.03 7.96 o -6 -1 1 1469.68 1468.86 14.59 o -5 -1 1 10607.62 10399.67 82.08 o -4 -1 1 112.68 123.46 3.27 o -3 -1 1 36.24 37.38 1.57 o -2 -1 1 51.74 42.89 1.48 o 2 -1 1 21200.73 22471.92 171.88 o 3 -1 1 801.66 697.36 6.88 o 4 -1 1 4652.75 4839.01 41.07 o 5 -1 1 1053.81 1070.66 11.71 o 6 -1 1 1392.96 1377.21 17.61 o 7 -1 1 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