#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018721.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_2018721_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.599 _cell_angle_gamma 90.000 _cell_length_a 7.9179 _cell_length_b 21.7212 _cell_length_c 12.2638 _exptl_crystal_F_000 1044.00 _reflns_d_resolution_high 0.7653 _cod_data_source_file qs3017IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cm0928 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 884.30 793.04 15.65 o 4 0 0 2864.09 2619.87 59.39 o 6 0 0 2694.65 2595.02 59.92 o 8 0 0 499.96 540.30 51.32 o 10 0 0 222.88 126.54 87.68 o 2 1 0 1355.71 1322.34 17.29 o 3 1 0 135.74 249.20 9.29 o 4 1 0 406.07 428.22 9.56 o 5 1 0 2.14 20.19 9.59 o 6 1 0 2355.96 2420.16 39.22 o 7 1 0 490.16 503.44 21.76 o 8 1 0 419.18 418.63 34.42 o 9 1 0 521.89 550.44 56.59 o 10 1 0 344.50 385.73 68.11 o 2 2 0 1506.59 1493.29 20.35 o 3 2 0 190.57 178.71 8.90 o 4 2 0 1899.02 2093.54 30.47 o 5 2 0 4904.74 4940.87 64.65 o 6 2 0 5062.42 4998.41 69.81 o 7 2 0 122.21 126.79 19.82 o 8 2 0 648.80 709.77 42.43 o 9 2 0 277.61 268.97 43.06 o 1 3 0 4503.91 4593.37 51.56 o 2 3 0 1243.42 1278.16 19.60 o 3 3 0 5692.48 5717.76 67.13 o 4 3 0 6166.82 5945.52 72.52 o 5 3 0 2364.27 2355.64 34.07 o 6 3 0 163.94 168.00 15.51 o 7 3 0 442.77 455.72 22.16 o 8 3 0 509.36 499.28 33.03 o 9 3 0 484.56 551.69 43.73 o 0 4 0 26876.34 25409.81 357.75 o 1 4 0 136.28 170.93 8.95 o 2 4 0 197.59 213.63 10.93 o 3 4 0 1102.39 1185.12 21.33 o 4 4 0 591.95 712.20 15.37 o 5 4 0 4171.78 4174.17 65.50 o 6 4 0 5.22 1.00 11.21 o 7 4 0 3210.01 3236.70 61.82 o 8 4 0 470.21 431.62 38.13 o 9 4 0 1774.01 1659.28 83.51 o 1 5 0 3928.61 3956.33 42.69 o 2 5 0 1172.49 1145.29 18.35 o 3 5 0 775.97 844.38 21.13 o 4 5 0 6941.48 6931.66 93.13 o 5 5 0 4871.80 5048.00 74.17 o 6 5 0 13.20 25.45 21.97 o 7 5 0 75.73 55.90 20.91 o 8 5 0 1291.02 1287.94 45.25 o 9 5 0 426.83 408.02 74.41 o 0 6 0 1550.56 1509.79 26.64 o 1 6 0 12439.60 12290.28 126.98 o 2 6 0 6333.61 6401.22 72.92 o 3 6 0 4.41 0.26 9.41 o 4 6 0 488.32 509.90 15.58 o 5 6 0 1046.58 978.40 25.21 o 6 6 0 3465.33 3385.38 84.65 o 7 6 0 3.07 -21.36 21.36 o 8 6 0 365.50 408.62 31.23 o 9 6 0 26.97 6.86 47.28 o 1 7 0 5352.83 5336.71 55.69 o 2 7 0 4736.61 4575.82 53.86 o 3 7 0 248.31 187.75 12.28 o 4 7 0 1432.96 1422.34 27.30 o 5 7 0 48.18 66.09 14.43 o 6 7 0 1198.84 1147.18 38.34 o 7 7 0 1909.50 1862.32 78.44 o 8 7 0 92.66 116.05 27.82 o 9 7 0 486.78 557.02 124.19 o 0 8 0 108179.80 107234.11 1494.25 o 1 8 0 14399.00 14777.95 144.12 o 2 8 0 148.23 137.38 7.21 o 3 8 0 782.37 827.44 29.57 o 4 8 0 46.95 23.12 12.90 o 5 8 0 99.05 93.72 15.91 o 6 8 0 1478.97 1460.30 62.56 o 7 8 0 62.34 0.62 42.48 o 8 8 0 195.48 167.07 47.44 o 9 8 0 139.90 138.99 59.41 o 1 9 0 6645.85 6218.71 65.38 o 2 9 0 0.60 6.27 7.12 o 3 9 0 5795.60 5670.63 69.14 o 4 9 0 1910.88 2002.09 40.61 o 5 9 0 2.74 -2.18 15.85 o 6 9 0 503.03 568.92 34.35 o 7 9 0 849.59 947.18 67.71 o 8 9 0 487.86 508.64 73.72 o 9 9 0 175.68 127.04 45.52 o 0 10 0 828.04 874.92 21.19 o 1 10 0 10379.73 10552.37 111.16 o 2 10 0 6.11 -1.89 8.15 o 3 10 0 1042.30 1066.65 21.37 o 4 10 0 2479.16 2603.50 46.93 o 5 10 0 3573.26 3562.06 59.36 o 6 10 0 1892.89 1789.12 102.44 o 7 10 0 19.38 31.65 54.70 o 8 10 0 80.55 54.46 66.06 o 9 10 0 4.22 -41.66 41.66 o 1 11 0 900.59 1002.47 17.12 o 2 11 0 1625.66 1459.29 22.78 o 3 11 0 3526.64 3573.00 45.73 o 4 11 0 1015.56 955.52 25.11 o 5 11 0 1257.16 1239.39 32.90 o 6 11 0 441.91 491.69 51.03 o 7 11 0 31.64 6.23 58.06 o 8 11 0 29.78 -7.50 87.12 o 9 11 0 312.15 363.50 117.58 o 0 12 0 220.88 297.27 15.99 o 1 12 0 333.33 397.62 12.22 o 2 12 0 388.95 403.65 13.50 o 3 12 0 143.26 155.96 11.99 o 4 12 0 253.77 288.31 13.58 o 5 12 0 270.85 237.48 23.54 o 6 12 0 376.86 312.30 42.20 o 7 12 0 3090.63 2924.13 136.80 o 8 12 0 726.60 745.70 116.69 o 9 12 0 332.61 128.45 118.59 o 1 13 0 258.44 285.19 13.76 o 2 13 0 2142.69 2199.59 36.58 o 3 13 0 71.56 67.40 12.83 o 4 13 0 249.91 256.35 16.26 o 5 13 0 1165.18 1209.29 43.60 o 6 13 0 36.21 -11.51 54.14 o 7 13 0 0.77 6.22 63.36 o 8 13 0 2153.31 2260.50 173.46 o 0 14 0 1557.17 1618.15 47.87 o 1 14 0 682.66 667.07 23.91 o 2 14 0 1358.29 1338.75 27.30 o 3 14 0 14.58 19.93 13.76 o 4 14 0 306.55 314.64 15.24 o 5 14 0 9.96 2.12 17.83 o 6 14 0 520.66 590.97 73.78 o 7 14 0 295.57 241.77 74.24 o 8 14 0 16.75 -11.20 107.06 o 1 15 0 187.07 198.43 14.62 o 2 15 0 4731.83 4704.12 70.09 o 3 15 0 1012.32 1070.00 27.03 o 4 15 0 769.35 790.73 21.87 o 5 15 0 1587.01 1628.22 43.93 o 6 15 0 1863.56 1866.83 58.96 o 7 15 0 676.34 560.00 86.30 o 8 15 0 225.63 222.18 118.59 o 0 16 0 3121.22 3123.11 69.72 o 1 16 0 180.43 174.09 20.02 o 2 16 0 501.90 522.50 21.48 o 3 16 0 599.86 598.25 22.99 o 4 16 0 560.32 601.36 26.44 o 5 16 0 102.45 113.33 25.40 o 6 16 0 699.71 656.99 36.30 o 7 16 0 8.85 8.39 80.30 o 8 16 0 48.78 -51.29 122.17 o 1 17 0 1154.08 1196.17 30.38 o 2 17 0 33.72 28.40 17.86 o 3 17 0 10465.22 10251.15 155.12 o 4 17 0 871.96 844.51 28.63 o 5 17 0 83.52 45.69 24.05 o 6 17 0 45.27 71.30 31.55 o 7 17 0 1017.78 979.61 59.22 o 8 17 0 38.98 11.98 122.85 o 0 18 0 478.05 449.84 39.52 o 1 18 0 0.91 11.07 21.61 o 2 18 0 2.07 3.73 21.96 o 3 18 0 481.99 571.60 31.97 o 4 18 0 261.50 232.74 30.95 o 5 18 0 169.07 165.52 26.10 o 6 18 0 494.86 496.94 51.27 o 7 18 0 1.13 -23.52 56.55 o 1 19 0 77.89 53.40 27.45 o 2 19 0 2669.61 2479.22 66.22 o 3 19 0 2408.77 2418.57 81.29 o 4 19 0 56.09 57.43 35.57 o 5 19 0 5.08 -14.08 36.93 o 6 19 0 3.21 -13.05 53.83 o 7 19 0 542.04 570.11 75.14 o 0 20 0 175.34 293.22 57.73 o 1 20 0 114.78 76.62 33.59 o 2 20 0 25.33 -22.24 33.78 o 3 20 0 194.77 155.96 46.65 o 4 20 0 275.31 310.04 43.46 o 5 20 0 126.39 131.42 41.85 o 6 20 0 305.01 248.61 64.79 o 7 20 0 1583.29 1416.03 106.16 o 1 21 0 75.12 135.64 39.96 o 2 21 0 257.26 206.75 40.82 o 3 21 0 10.11 44.27 36.19 o 4 21 0 79.29 54.00 42.18 o 5 21 0 141.10 89.24 46.53 o 6 21 0 78.02 52.30 88.30 o 0 22 0 259.31 196.14 76.15 o 1 22 0 1834.95 1890.23 73.40 o 2 22 0 22.75 3.02 43.27 o 3 22 0 7.58 -1.83 48.89 o 4 22 0 184.93 130.35 53.49 o 5 22 0 252.68 274.07 54.67 o 6 22 0 39.29 63.17 75.60 o 1 23 0 839.05 736.84 57.66 o 2 23 0 579.71 715.21 55.03 o 3 23 0 359.13 360.29 69.48 o 4 23 0 204.59 108.63 84.52 o 5 23 0 196.37 181.08 89.70 o 0 24 0 540.43 628.07 96.81 o 1 24 0 170.19 177.06 52.76 o 2 24 0 7.04 -0.34 51.51 o 3 24 0 170.20 136.52 76.38 o 4 24 0 908.99 843.48 89.59 o 5 24 0 132.47 -4.59 91.04 o 1 25 0 622.08 639.02 72.17 o 2 25 0 7.90 39.08 62.78 o 3 25 0 3479.07 3675.32 173.62 o 4 25 0 0.26 28.56 99.11 o 0 26 0 231.90 209.97 111.20 o 1 26 0 5.21 -3.20 76.68 o 2 26 0 333.09 399.67 114.67 o 3 26 0 42.19 87.32 90.61 o 4 26 0 373.42 433.94 115.34 o 1 27 0 12.25 60.66 85.05 o 2 27 0 661.95 607.29 122.51 o 3 27 0 584.27 625.88 130.13 o 0 28 0 164.05 158.90 130.57 o 1 28 0 16.21 67.14 90.28 o -9 0 1 14.02 -7.19 49.70 o -7 0 1 872.93 897.81 45.48 o -5 0 1 6278.23 6225.13 113.11 o -3 0 1 11.82 36.40 7.74 o 3 0 1 1857.83 1756.11 33.46 o 5 0 1 310.53 285.71 17.84 o 7 0 1 18.40 18.91 31.84 o 9 0 1 2272.18 2036.54 132.59 o -10 1 1 1342.14 1365.32 103.36 o -9 1 1 631.69 575.65 42.14 o -8 1 1 1390.90 1377.61 49.40 o -7 1 1 1447.37 1525.06 41.80 o -6 1 1 1549.74 1494.43 27.29 o -5 1 1 2580.90 2550.82 32.87 o -4 1 1 489.73 483.55 10.48 o -3 1 1 1210.17 1297.30 19.22 o -2 1 1 131.86 142.17 5.31 o 1 1 1 2803.67 2785.62 39.10 o 2 1 1 1259.86 1189.82 15.55 o 3 1 1 586.90 581.58 11.23 o 4 1 1 6589.80 6788.78 82.87 o 5 1 1 12.72 2.30 10.65 o 6 1 1 6392.70 6492.10 85.44 o 7 1 1 143.99 162.15 21.33 o 8 1 1 200.66 213.13 32.92 o 9 1 1 0.91 73.61 43.38 o -10 2 1 1364.32 1378.34 86.80 o -9 2 1 138.76 159.22 36.59 o -8 2 1 96.21 140.52 29.40 o -7 2 1 11.90 11.01 16.61 o -6 2 1 643.20 688.31 16.45 o -5 2 1 842.49 884.75 18.56 o -4 2 1 1516.33 1418.06 22.07 o -3 2 1 3590.41 3438.55 42.79 o -2 2 1 28595.92 28780.04 324.38 o 1 2 1 1775.75 1771.37 22.59 o 2 2 1 300.96 276.13 8.17 o 3 2 1 732.81 640.08 14.43 o 4 2 1 89.52 89.21 7.80 o 5 2 1 329.52 352.72 13.01 o 6 2 1 95.14 124.96 13.85 o 7 2 1 140.03 150.03 21.06 o 8 2 1 780.59 900.52 41.03 o 9 2 1 421.70 390.65 47.73 o -10 3 1 40.03 16.48 56.80 o -9 3 1 205.89 244.00 44.09 o -8 3 1 51.28 32.95 23.13 o -7 3 1 115.96 106.59 17.58 o -6 3 1 27.82 26.62 10.09 o -5 3 1 7691.47 7834.27 115.66 o -4 3 1 4885.64 4920.85 66.78 o -3 3 1 192.51 215.40 9.46 o -2 3 1 1419.40 1389.85 20.89 o -1 3 1 6987.30 7041.26 75.30 o 1 3 1 1340.28 1403.88 17.21 o 2 3 1 886.05 948.33 14.52 o 3 3 1 7067.77 7115.78 86.34 o 4 3 1 957.00 842.95 22.71 o 5 3 1 1065.25 1025.75 27.30 o 6 3 1 176.53 187.28 13.98 o 7 3 1 3.71 -0.47 19.30 o 8 3 1 121.53 67.97 29.54 o 9 3 1 242.24 269.54 43.17 o -10 4 1 167.81 135.64 68.53 o -9 4 1 202.01 101.42 45.81 o -8 4 1 236.37 302.97 29.78 o -7 4 1 497.46 542.75 27.92 o -6 4 1 1659.85 1679.85 31.20 o -5 4 1 58.04 59.95 12.13 o -4 4 1 4341.55 4301.95 73.82 o -3 4 1 0.23 4.16 9.39 o -2 4 1 4705.53 4448.75 57.24 o -1 4 1 1993.32 2055.95 24.15 o 0 4 1 168.07 171.09 5.35 o 1 4 1 738.05 715.99 13.74 o 2 4 1 2750.65 2423.24 29.50 o 3 4 1 10.18 13.71 6.38 o 4 4 1 548.79 535.53 14.23 o 5 4 1 54.74 66.08 9.53 o 6 4 1 2244.91 2266.12 41.59 o 7 4 1 358.38 396.35 21.97 o 8 4 1 77.27 61.94 28.57 o 9 4 1 23.62 -16.31 50.29 o -9 5 1 1.65 -0.86 44.72 o -8 5 1 5.45 9.57 26.20 o -7 5 1 15.05 10.73 18.00 o -6 5 1 303.26 315.90 24.82 o -5 5 1 3184.61 3113.39 49.79 o -4 5 1 225.54 204.86 13.21 o -3 5 1 134.64 162.63 12.16 o -2 5 1 137.15 144.42 6.54 o -1 5 1 991.64 809.81 11.76 o 0 5 1 188.65 217.69 8.00 o 1 5 1 440.00 383.43 11.27 o 2 5 1 1551.33 1537.03 20.09 o 3 5 1 483.24 409.55 13.26 o 4 5 1 8103.22 8317.72 117.04 o 5 5 1 3882.25 3972.65 63.86 o 6 5 1 58.23 76.82 14.39 o 7 5 1 13.05 2.02 18.94 o 8 5 1 34.55 0.36 34.04 o 9 5 1 774.69 728.59 64.56 o -9 6 1 6.41 43.01 44.01 o -8 6 1 2320.04 2264.03 74.59 o -7 6 1 13.99 58.12 32.93 o -6 6 1 0.97 -9.35 16.37 o -5 6 1 1.51 -13.27 13.27 o -4 6 1 8403.18 8559.15 114.10 o -3 6 1 3482.60 3468.86 61.69 o -2 6 1 379.33 424.64 10.52 o -1 6 1 726.37 750.16 11.01 o 0 6 1 703.49 728.15 12.31 o 1 6 1 84.00 59.12 6.48 o 2 6 1 10617.15 10995.50 118.52 o 3 6 1 1252.82 1172.29 20.40 o 4 6 1 3325.78 3237.63 47.64 o 5 6 1 454.37 385.48 25.89 o 6 6 1 422.32 435.94 21.39 o 7 6 1 660.45 662.67 32.75 o 8 6 1 951.99 1040.14 50.53 o 9 6 1 59.01 107.89 51.10 o -9 7 1 295.37 191.26 46.72 o -8 7 1 8.04 -7.31 24.14 o -7 7 1 1986.30 1974.52 106.23 o -6 7 1 3492.49 3329.44 62.97 o -5 7 1 2.01 -7.78 13.87 o -4 7 1 2549.17 2524.60 49.38 o -3 7 1 715.26 758.70 17.61 o -2 7 1 10.74 14.72 5.58 o -1 7 1 356.25 322.62 10.76 o 0 7 1 807.43 953.59 14.70 o 1 7 1 14.63 18.81 5.23 o 2 7 1 3069.47 3146.27 39.12 o 3 7 1 1970.65 2025.06 27.10 o 4 7 1 3644.65 3656.04 56.56 o 5 7 1 130.48 144.20 20.88 o 6 7 1 2866.12 2916.22 98.42 o 7 7 1 14.14 57.40 34.72 o 8 7 1 421.62 428.58 41.76 o 9 7 1 25.66 40.11 49.27 o -9 8 1 360.62 430.14 48.41 o -8 8 1 850.63 826.72 77.31 o -7 8 1 83.71 37.11 42.65 o -6 8 1 817.65 825.11 32.20 o -5 8 1 4386.97 4321.28 70.58 o -4 8 1 1638.77 1791.76 43.68 o -3 8 1 1698.39 1689.60 27.97 o -2 8 1 909.26 879.06 14.12 o -1 8 1 2053.20 2103.13 25.12 o 0 8 1 1703.86 1740.09 22.12 o 1 8 1 1170.58 1320.10 17.53 o 2 8 1 5291.11 5430.09 57.52 o 3 8 1 1120.71 1031.50 23.17 o 4 8 1 88.47 99.37 13.38 o 5 8 1 16.71 37.21 17.97 o 6 8 1 7.50 11.92 36.98 o 7 8 1 992.72 1195.05 49.42 o 8 8 1 120.16 52.93 29.51 o 9 8 1 1328.48 1298.94 187.24 o -9 9 1 2.38 -39.03 39.03 o -8 9 1 288.68 322.38 69.31 o -7 9 1 1211.59 1095.62 65.59 o -6 9 1 500.89 585.04 32.09 o -5 9 1 7.80 14.41 16.14 o -4 9 1 669.07 720.25 24.81 o -3 9 1 157.91 171.37 9.27 o -2 9 1 3373.11 3219.47 36.82 o -1 9 1 133.48 79.31 7.44 o 0 9 1 8265.37 8302.98 88.44 o 1 9 1 185.53 180.20 11.55 o 2 9 1 1141.48 1168.85 17.71 o 3 9 1 916.22 903.35 15.77 o 4 9 1 718.38 630.72 33.04 o 5 9 1 273.70 252.39 22.26 o 6 9 1 3717.36 3685.86 119.64 o 7 9 1 1360.52 1405.02 90.58 o 8 9 1 0.05 7.17 27.81 o 9 9 1 408.32 374.46 54.98 o -9 10 1 263.95 215.90 106.16 o -8 10 1 169.51 79.58 66.82 o -7 10 1 357.78 481.68 63.41 o -6 10 1 30.56 14.64 25.23 o -5 10 1 1958.94 1922.68 39.37 o -4 10 1 8.77 15.81 16.67 o -3 10 1 5013.90 4849.61 54.58 o -2 10 1 1525.98 1540.36 21.77 o -1 10 1 10931.66 11089.21 120.61 o 0 10 1 304.68 346.30 10.63 o 1 10 1 5095.02 4966.58 57.13 o 2 10 1 68.36 65.54 8.97 o 3 10 1 3375.27 3361.31 41.23 o 4 10 1 77.98 83.68 11.25 o 5 10 1 0.76 -9.00 20.31 o 6 10 1 707.07 660.15 52.60 o 7 10 1 771.02 676.20 71.84 o 8 10 1 654.70 705.20 38.74 o 9 10 1 679.59 642.78 61.02 o -9 11 1 3.04 -3.25 112.99 o -8 11 1 779.97 887.61 197.60 o -7 11 1 128.25 101.30 69.09 o -6 11 1 32.58 25.77 29.11 o -5 11 1 1511.03 1464.31 56.43 o -4 11 1 1556.64 1482.69 35.20 o -3 11 1 38.73 66.64 9.98 o -2 11 1 922.65 953.71 19.22 o -1 11 1 8689.22 9138.28 97.79 o 0 11 1 16207.30 15754.32 164.43 o 1 11 1 999.48 930.79 16.62 o 2 11 1 23.91 20.61 9.23 o 3 11 1 4250.36 4218.48 50.77 o 4 11 1 567.23 583.80 14.84 o 5 11 1 97.96 137.98 27.69 o 6 11 1 574.28 572.25 54.77 o 7 11 1 23.71 83.49 61.10 o 8 11 1 179.91 153.19 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