#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/55/2235510.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_2235510_Fobs loop_ _publ_author_name 'Xu, Rui' 'Liu, Jian-Lan' _publ_section_title ; Poly[tetraaqua(\m~6~-9,10-dioxo-9,10-dihydroanthracene-1,4,5,8-tetracarboxylato)dimanganese(II)] ; _journal_coeditor_code IM2383 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m957 _journal_volume 68 _journal_year 2012 _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 92.355 _cell_angle_gamma 90.000 _cell_length_a 11.2255 _cell_length_b 8.4153 _cell_length_c 9.7252 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file im2383Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.57 _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 2227.32 2117.24 63.11 o 3 0 0 4051.11 3847.62 272.78 o 4 0 0 8495.90 7682.45 745.29 o 5 0 0 2705.19 2955.51 144.27 o 6 0 0 3726.34 3586.57 183.19 o 7 0 0 3066.53 3053.56 127.25 o 8 0 0 51.19 47.34 4.57 o 9 0 0 124.09 117.42 8.42 o 10 0 0 858.89 884.38 64.58 o 11 0 0 1618.35 1595.56 42.77 o 12 0 0 297.06 284.76 19.20 o 13 0 0 362.08 388.83 23.24 o 1 1 0 286.46 276.41 10.42 o 2 1 0 809.27 872.67 25.84 o 3 1 0 0.79 2.12 0.61 o 4 1 0 2023.59 2081.79 84.84 o 5 1 0 4045.70 4442.14 155.70 o 6 1 0 184.73 212.66 3.95 o 7 1 0 103.70 103.37 3.07 o 8 1 0 595.16 620.38 20.41 o 9 1 0 52.09 58.69 3.82 o 10 1 0 3.28 7.92 2.58 o 11 1 0 8.36 9.27 4.13 o 12 1 0 21.69 24.58 4.90 o 13 1 0 16.05 14.69 2.99 o 0 2 0 2650.00 2442.29 16.48 o 1 2 0 745.16 792.84 9.33 o 2 2 0 34.76 35.96 2.03 o 3 2 0 138.49 183.71 6.48 o 4 2 0 1078.38 976.97 32.63 o 5 2 0 562.93 519.26 17.44 o 6 2 0 868.77 832.17 23.65 o 7 2 0 3390.67 3487.79 99.06 o 8 2 0 1649.23 1771.51 65.12 o 9 2 0 1344.63 1332.03 22.11 o 10 2 0 1045.09 1029.11 40.45 o 11 2 0 1228.33 1280.73 21.81 o 12 2 0 627.66 619.66 20.12 o 13 2 0 267.99 282.07 13.93 o 1 3 0 2113.38 2269.71 34.07 o 2 3 0 315.38 270.41 10.65 o 3 3 0 4028.36 4609.98 270.25 o 4 3 0 916.33 1109.91 30.40 o 5 3 0 83.16 104.97 5.11 o 6 3 0 390.37 387.48 15.68 o 7 3 0 960.25 1003.63 55.19 o 8 3 0 18.18 15.15 2.92 o 9 3 0 470.50 459.49 21.26 o 10 3 0 24.79 21.75 3.71 o 11 3 0 39.41 42.81 5.60 o 12 3 0 55.64 53.04 5.54 o 0 4 0 3665.51 3596.90 38.31 o 1 4 0 5550.06 5852.41 29.72 o 2 4 0 197.93 242.22 7.76 o 3 4 0 1908.82 1783.15 63.27 o 4 4 0 2313.66 2348.88 134.33 o 5 4 0 9.77 10.05 2.18 o 6 4 0 968.62 956.75 82.74 o 7 4 0 1851.14 1749.79 34.18 o 8 4 0 117.31 114.16 7.97 o 9 4 0 730.51 716.13 20.46 o 10 4 0 296.91 277.92 13.13 o 11 4 0 141.64 129.03 9.64 o 12 4 0 161.01 166.83 17.26 o 1 5 0 332.78 325.25 8.85 o 2 5 0 223.84 224.00 6.87 o 3 5 0 476.85 535.39 10.58 o 4 5 0 619.44 623.42 24.77 o 5 5 0 22.94 23.72 3.05 o 6 5 0 6.00 6.94 3.02 o 7 5 0 548.85 531.77 16.31 o 8 5 0 438.66 434.12 15.42 o 9 5 0 86.30 68.91 7.50 o 10 5 0 25.17 22.82 5.15 o 11 5 0 60.85 58.76 7.55 o 0 6 0 3511.70 3659.54 113.33 o 1 6 0 1417.21 1443.55 15.66 o 2 6 0 0.53 0.77 1.39 o 3 6 0 1927.49 1942.02 67.74 o 4 6 0 1168.63 1199.94 56.86 o 5 6 0 54.44 55.14 6.12 o 6 6 0 18.97 24.69 4.75 o 7 6 0 1437.49 1280.09 35.95 o 8 6 0 1065.06 1095.36 27.62 o 9 6 0 52.69 64.29 9.09 o 10 6 0 454.49 440.59 18.02 o 1 7 0 155.69 155.74 5.94 o 2 7 0 1362.42 1314.82 32.53 o 3 7 0 8.21 10.68 2.43 o 4 7 0 73.68 75.75 7.20 o 5 7 0 490.83 477.69 20.46 o 6 7 0 155.71 138.16 9.40 o 7 7 0 52.59 55.76 7.14 o 8 7 0 221.94 206.47 12.02 o 9 7 0 106.39 107.41 9.27 o 0 8 0 1528.40 1590.50 27.49 o 1 8 0 93.95 97.26 5.34 o 2 8 0 176.12 174.04 6.91 o 3 8 0 86.40 99.92 8.09 o 4 8 0 673.94 675.86 19.82 o 5 8 0 6.00 5.76 3.57 o 6 8 0 298.71 295.69 29.13 o 7 8 0 205.50 205.55 12.46 o 8 8 0 204.88 205.99 12.62 o 1 9 0 40.69 47.42 6.55 o 2 9 0 211.25 211.15 11.61 o 3 9 0 216.01 221.55 12.09 o 4 9 0 15.15 15.25 4.37 o 5 9 0 305.05 313.48 14.70 o 0 10 0 160.76 192.81 15.83 o -13 1 1 59.94 78.05 8.04 o -12 1 1 1514.87 1588.12 31.67 o -11 1 1 1174.42 1128.30 25.29 o -10 1 1 1884.12 1994.22 90.71 o -9 1 1 132.01 135.27 5.27 o -8 1 1 804.48 813.97 33.42 o -7 1 1 592.05 653.15 14.08 o -6 1 1 3638.48 3779.68 101.07 o -5 1 1 12518.79 11630.38 729.53 o -4 1 1 7154.85 6967.60 403.90 o -3 1 1 15.90 15.79 1.49 o -2 1 1 6681.65 5845.48 348.52 o -1 1 1 7272.28 6299.22 397.99 o 0 1 1 3597.04 3454.56 167.79 o 1 1 1 4425.35 4388.32 231.73 o 2 1 1 7101.63 6431.12 460.82 o 3 1 1 253.54 239.44 6.93 o 4 1 1 4.09 16.49 4.61 o 5 1 1 6236.18 6270.22 311.20 o 6 1 1 3020.92 2836.57 87.46 o 7 1 1 1702.62 1718.64 74.47 o 8 1 1 64.29 65.54 6.62 o 9 1 1 1280.57 1363.69 48.61 o 10 1 1 608.25 603.10 16.89 o 11 1 1 271.26 270.10 18.89 o 12 1 1 532.00 527.73 18.63 o 13 1 1 219.99 231.48 12.53 o -13 2 1 4.26 7.02 2.10 o -12 2 1 2.10 2.97 1.98 o -11 2 1 101.01 86.89 7.44 o -10 2 1 1216.67 1231.19 47.08 o -9 2 1 410.03 412.18 16.19 o -8 2 1 4.51 6.92 1.51 o -7 2 1 1696.88 1860.61 59.24 o -6 2 1 19.73 22.59 2.46 o -5 2 1 108.23 108.04 4.32 o -4 2 1 259.22 292.11 12.36 o -3 2 1 660.57 767.00 30.75 o -2 2 1 19.60 28.90 1.83 o -1 2 1 770.06 766.17 28.97 o 0 2 1 1816.56 1881.21 23.25 o 1 2 1 2980.09 3269.85 73.81 o 2 2 1 1954.32 2131.40 92.52 o 3 2 1 1646.08 1773.86 74.35 o 4 2 1 1274.63 1382.12 56.61 o 5 2 1 321.67 302.28 11.91 o 6 2 1 11.90 14.12 2.89 o 7 2 1 12.25 15.03 2.16 o 8 2 1 611.17 591.35 29.83 o 9 2 1 1021.23 1037.37 34.54 o 10 2 1 739.68 670.22 15.37 o 11 2 1 13.82 10.76 2.99 o 12 2 1 130.30 141.07 9.52 o -12 3 1 548.84 561.97 23.07 o -11 3 1 214.72 224.71 11.49 o -10 3 1 59.96 56.10 5.44 o -9 3 1 914.90 894.38 27.61 o -8 3 1 471.27 477.75 9.83 o -7 3 1 50.69 49.20 3.46 o -6 3 1 813.97 836.36 34.01 o -5 3 1 2207.51 2172.60 89.15 o -4 3 1 1398.23 1573.55 83.31 o -3 3 1 1798.90 1863.43 74.00 o -2 3 1 100.76 61.33 7.87 o -1 3 1 645.11 737.37 11.68 o 0 3 1 162.68 161.18 11.23 o 1 3 1 99.66 68.68 2.97 o 2 3 1 10474.72 10336.31 302.63 o 3 3 1 26.91 18.87 2.15 o 4 3 1 2391.43 2440.52 139.46 o 5 3 1 6947.70 7231.02 475.40 o 6 3 1 2599.77 2730.58 152.58 o 7 3 1 228.08 203.07 9.75 o 8 3 1 380.76 357.45 18.94 o 9 3 1 2447.05 2357.99 81.31 o 10 3 1 439.17 420.46 12.54 o 11 3 1 114.63 110.44 9.40 o 12 3 1 416.70 408.19 13.57 o -12 4 1 46.73 61.45 7.44 o -11 4 1 0.10 1.28 1.71 o -10 4 1 43.11 41.69 4.73 o -9 4 1 2.60 2.58 1.92 o -8 4 1 20.34 19.85 4.45 o -7 4 1 103.39 91.32 6.91 o -6 4 1 350.81 329.63 16.76 o -5 4 1 0.53 2.36 2.26 o -4 4 1 36.31 46.21 4.15 o -3 4 1 72.86 60.95 3.44 o -2 4 1 905.35 922.07 11.94 o -1 4 1 2102.30 2192.67 15.31 o 0 4 1 603.62 646.31 9.07 o 1 4 1 85.29 116.74 4.39 o 2 4 1 767.95 887.16 40.51 o 3 4 1 170.57 170.61 10.96 o 4 4 1 4.10 4.57 1.72 o 5 4 1 34.61 42.50 5.17 o 6 4 1 185.89 180.29 14.27 o 7 4 1 76.13 80.04 5.90 o 8 4 1 8.64 10.11 3.43 o 9 4 1 1.93 3.36 2.78 o 10 4 1 196.77 181.50 13.22 o 11 4 1 149.62 143.96 10.12 o 12 4 1 17.33 30.28 6.01 o -11 5 1 137.39 135.66 14.73 o -10 5 1 19.60 17.08 4.64 o -9 5 1 967.30 935.68 26.78 o -8 5 1 986.07 963.97 22.86 o -7 5 1 182.02 209.93 14.40 o -6 5 1 1109.84 1056.48 33.17 o -5 5 1 3213.80 3148.58 36.08 o -4 5 1 3834.29 4010.61 234.55 o -3 5 1 955.31 1037.62 21.86 o -2 5 1 3241.23 3180.03 55.37 o -1 5 1 2560.88 2569.57 34.81 o 0 5 1 1235.24 1226.08 12.95 o 1 5 1 618.55 622.70 11.08 o 2 5 1 4587.15 4520.05 99.93 o 3 5 1 1755.63 1794.94 30.48 o 4 5 1 778.19 788.01 43.16 o 5 5 1 800.35 787.01 35.19 o 6 5 1 1760.79 1817.26 128.30 o 7 5 1 21.72 32.21 8.00 o 8 5 1 18.91 19.60 5.64 o 9 5 1 965.53 923.49 23.52 o 10 5 1 5.08 8.00 3.57 o 11 5 1 388.19 409.68 17.20 o -10 6 1 82.49 86.23 8.87 o -9 6 1 532.25 513.02 18.52 o -8 6 1 219.12 201.59 11.42 o -7 6 1 32.93 22.14 5.47 o -6 6 1 326.31 297.78 12.67 o -5 6 1 1.27 2.56 2.85 o -4 6 1 2.30 3.69 2.92 o -3 6 1 2.55 3.56 2.19 o -2 6 1 309.62 275.11 7.78 o -1 6 1 753.94 742.00 16.82 o 0 6 1 1496.53 1543.62 16.09 o 1 6 1 45.05 39.55 3.19 o 2 6 1 770.72 744.04 19.75 o 3 6 1 29.79 35.66 3.81 o 4 6 1 295.15 291.08 9.67 o 5 6 1 22.37 24.38 3.61 o 6 6 1 516.01 530.48 25.76 o 7 6 1 801.75 730.78 20.18 o 8 6 1 59.29 46.83 6.61 o 9 6 1 4.73 7.90 3.67 o 10 6 1 87.30 87.13 8.93 o -9 7 1 157.94 169.24 11.31 o -8 7 1 314.23 309.64 14.70 o -7 7 1 242.57 224.81 12.26 o -6 7 1 263.84 246.74 12.44 o -5 7 1 616.16 588.75 18.22 o -4 7 1 661.55 677.67 18.93 o -3 7 1 235.56 245.46 11.37 o -2 7 1 2088.10 2148.37 59.65 o -1 7 1 135.62 123.88 5.43 o 0 7 1 173.45 166.94 6.11 o 1 7 1 1086.65 1121.02 27.13 o 2 7 1 133.65 119.75 5.32 o 3 7 1 461.30 474.88 13.26 o 4 7 1 0.69 0.98 3.33 o 5 7 1 636.85 600.16 24.00 o 6 7 1 646.45 653.69 38.73 o 7 7 1 792.27 721.70 21.11 o 8 7 1 11.99 13.22 4.58 o 9 7 1 936.36 928.37 31.41 o -7 8 1 303.75 296.34 14.76 o -6 8 1 111.84 115.65 9.06 o -5 8 1 1.98 4.12 3.26 o -4 8 1 154.06 157.27 10.16 o -3 8 1 176.15 175.17 10.36 o -2 8 1 82.00 82.91 7.50 o -1 8 1 37.90 41.52 4.71 o 0 8 1 791.93 827.36 16.68 o 1 8 1 71.52 71.81 5.73 o 2 8 1 489.04 482.23 11.06 o 3 8 1 6.89 6.43 2.36 o 4 8 1 53.73 59.84 7.02 o 5 8 1 456.30 437.63 16.35 o 6 8 1 0.54 1.66 2.68 o 7 8 1 61.65 66.93 7.80 o -5 9 1 98.41 101.30 8.45 o -4 9 1 168.10 172.79 13.72 o -3 9 1 67.33 62.08 7.50 o -2 9 1 280.32 308.74 14.11 o -1 9 1 403.60 415.44 18.36 o 0 9 1 11.34 15.47 3.65 o 1 9 1 99.50 105.09 6.97 o 2 9 1 916.60 944.01 19.25 o 3 9 1 138.55 154.59 14.48 o 4 9 1 72.05 66.35 10.95 o 5 9 1 525.42 501.49 26.61 o -13 0 2 271.78 272.13 18.86 o -12 0 2 1.06 7.07 3.70 o -11 0 2 637.32 595.45 25.76 o -10 0 2 2494.37 2499.69 49.34 o -9 0 2 2189.75 2129.89 44.04 o -8 0 2 31.85 46.24 4.83 o -7 0 2 3749.34 3652.19 170.27 o -6 0 2 6851.87 6761.52 303.21 o -5 0 2 553.91 619.30 13.40 o -4 0 2 3037.07 3129.15 96.89 o -3 0 2 8455.67 8108.69 209.80 o -2 0 2 4602.78 4689.37 261.45 o -1 0 2 11295.32 11032.43 166.63 o 0 0 2 357.42 343.70 7.91 o 1 0 2 3238.50 3369.46 28.63 o 2 0 2 1848.93 1717.75 114.76 o 3 0 2 3264.81 3398.47 369.55 o 4 0 2 561.94 839.59 61.89 o 5 0 2 5527.09 5522.92 661.30 o 6 0 2 579.10 597.06 37.47 o 7 0 2 1540.68 1395.00 77.29 o 8 0 2 7.09 9.92 4.38 o 9 0 2 33.94 41.69 5.30 o 10 0 2 607.91 584.30 39.07 o 11 0 2 1483.02 1563.00 67.95 o 12 0 2 121.85 141.79 13.64 o 13 0 2 229.17 249.40 18.69 o -13 1 2 49.58 49.08 6.47 o -12 1 2 98.23 104.14 8.21 o -11 1 2 106.18 90.81 11.79 o -10 1 2 1726.65 1653.11 28.50 o -9 1 2 799.47 842.27 25.65 o -8 1 2 121.28 120.98 7.49 o -7 1 2 41.78 37.48 2.48 o -6 1 2 38.24 37.75 2.90 o -5 1 2 374.15 474.29 23.84 o -4 1 2 25.99 26.60 5.20 o -3 1 2 238.48 182.42 11.76 o -2 1 2 2005.15 2107.48 117.96 o -1 1 2 15147.94 12951.95 1043.14 o 0 1 2 1430.68 1532.30 86.74 o 1 1 2 631.41 571.14 27.30 o 2 1 2 737.96 707.93 28.61 o 3 1 2 98.77 92.19 4.93 o 4 1 2 2333.70 2519.80 95.86 o 5 1 2 753.01 841.57 36.51 o 6 1 2 21.04 16.71 2.13 o 7 1 2 202.25 205.62 7.27 o 8 1 2 93.63 88.32 5.23 o 9 1 2 27.85 33.00 3.36 o 10 1 2 48.67 47.20 4.18 o 11 1 2 109.11 106.90 7.81 o 12 1 2 158.66 155.39 8.29 o -12 2 2 3.96 5.32 2.73 o -11 2 2 371.71 362.64 18.44 o -10 2 2 1430.39 1430.92 26.81 o -9 2 2 286.64 283.20 12.03 o -8 2 2 16.00 20.28 2.31 o -7 2 2 25.13 17.48 2.28 o -6 2 2 2171.88 2136.32 37.36 o -5 2 2 156.72 207.15 5.10 o -4 2 2 264.89 374.86 6.23 o -3 2 2 2869.56 2627.73 58.19 o -2 2 2 1814.78 1818.47 50.41 o -1 2 2 1767.54 1775.13 55.94 o 0 2 2 20326.43 16007.79 1392.32 o 1 2 2 11393.47 10255.31 405.62 o 2 2 2 866.14 894.16 42.40 o 3 2 2 1445.18 1322.41 54.22 o 4 2 2 11043.81 11104.38 723.28 o 5 2 2 2734.67 2758.18 117.52 o 6 2 2 806.19 799.19 40.74 o 7 2 2 5091.71 5100.89 287.47 o 8 2 2 435.88 404.41 17.79 o 9 2 2 946.54 905.68 19.13 o 10 2 2 195.60 223.89 9.11 o 11 2 2 2705.33 2624.46 79.30 o 12 2 2 500.60 515.77 20.71 o -12 3 2 76.22 75.78 11.11 o -11 3 2 137.17 116.74 8.46 o -10 3 2 0.14 2.21 1.82 o -9 3 2 0.10 0.18 1.47 o -8 3 2 13.29 13.37 2.39 o -7 3 2 33.99 32.99 3.00 o -6 3 2 43.99 49.48 3.17 o -5 3 2 70.57 74.67 4.67 o -4 3 2 693.15 698.54 28.28 o -3 3 2 1537.71 1729.18 59.50 o -2 3 2 9.71 16.26 1.82 o -1 3 2 5.66 8.18 1.00 o 0 3 2 4884.54 5526.46 81.80 o 1 3 2 181.24 216.40 19.05 o 2 3 2 676.40 653.66 17.01 o 3 3 2 100.41 77.46 6.51 o 4 3 2 254.53 249.43 6.80 o 5 3 2 8.72 9.55 2.07 o 6 3 2 27.36 32.30 3.39 o 7 3 2 17.77 16.01 2.95 o 8 3 2 135.51 133.15 10.84 o 9 3 2 291.44 291.63 8.51 o 10 3 2 13.22 16.32 3.66 o 11 3 2 44.86 49.17 5.43 o 12 3 2 0.47 3.12 1.92 o -12 4 2 54.42 60.12 10.27 o -11 4 2 204.28 229.94 12.26 o -10 4 2 2564.28 2684.63 49.88 o -9 4 2 750.67 763.73 16.22 o -8 4 2 1044.97 1037.13 23.23 o -7 4 2 2920.92 2807.32 33.57 o -6 4 2 454.70 426.80 10.80 o -5 4 2 1.25 1.46 1.75 o -4 4 2 1237.99 1392.62 67.54 o -3 4 2 4247.67 4259.43 148.97 o -2 4 2 444.22 406.33 18.66 o -1 4 2 1705.45 1759.42 13.24 o 0 4 2 4023.36 4177.11 37.21 o 1 4 2 2392.56 2327.84 37.49 o 2 4 2 3362.60 3778.19 55.20 o 3 4 2 3612.45 3947.32 156.68 o 4 4 2 1944.69 1886.72 82.16 o 5 4 2 13.70 10.92 2.43 o 6 4 2 0.33 1.43 1.92 o 7 4 2 1581.56 1707.52 132.95 o 8 4 2 1118.78 1197.31 35.56 o 9 4 2 3.23 6.23 3.33 o 10 4 2 221.54 198.05 11.49 o 11 4 2 1047.96 1081.82 64.83 o -11 5 2 0.28 2.99 2.23 o -10 5 2 54.55 52.88 7.03 o -9 5 2 71.92 59.63 7.10 o -8 5 2 421.45 381.40 14.76 o -7 5 2 3.90 3.37 2.98 o -6 5 2 250.40 261.25 11.31 o -5 5 2 1061.58 1045.11 21.20 o -4 5 2 358.08 327.07 24.84 o -3 5 2 1069.37 1218.84 48.74 o -2 5 2 597.55 571.69 18.97 o -1 5 2 76.47 82.69 3.84 o 0 5 2 236.99 251.36 5.98 o 1 5 2 200.99 166.02 5.79 o 2 5 2 113.17 123.61 5.25 o 3 5 2 114.47 122.18 6.37 o 4 5 2 76.63 67.04 4.54 o 5 5 2 321.73 337.48 15.05 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