#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230168.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_2230168_Fobs loop_ _publ_author_name 'Yang, Huai-Xia' 'Zhou, Xiaoli' 'Jin, Guanghua' 'Meng, Xiang-Ru' _publ_section_title ; Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1H-imidazole-4-carboxylato)]manganese(II) ; _journal_coeditor_code WM2475 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m560 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.073 _cell_angle_gamma 90.000 _cell_length_a 15.6201 _cell_length_b 8.5310 _cell_length_c 12.7394 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file wm2475Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 247.58 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 636.79 459.89 10.08 o 4 0 0 3847.02 3659.65 75.70 o 6 0 0 60737.43 62410.16 466.88 o 10 0 0 5248.19 5207.25 144.52 o 12 0 0 12535.14 12711.22 244.17 o 14 0 0 7354.74 7047.40 110.47 o 16 0 0 214.95 233.03 98.40 o 18 0 0 905.43 857.97 51.44 o 1 1 0 262.76 239.34 8.21 o 3 1 0 227.52 240.64 7.47 o 5 1 0 1778.05 1537.79 23.46 o 7 1 0 19201.27 20482.94 196.76 o 9 1 0 641.64 639.71 75.54 o 11 1 0 230.88 252.78 50.06 o 13 1 0 263.51 213.55 63.72 o 15 1 0 2891.16 2551.92 76.53 o 17 1 0 2.79 32.11 17.91 o 0 2 0 2798.18 2703.43 23.04 o 2 2 0 13792.39 13932.57 116.90 o 4 2 0 16479.97 17531.58 134.82 o 6 2 0 12903.11 13588.03 168.47 o 8 2 0 7151.51 6981.89 104.28 o 10 2 0 2332.74 2436.31 63.35 o 12 2 0 928.37 949.42 45.45 o 14 2 0 1494.39 1462.72 84.70 o 16 2 0 2098.77 2261.20 108.11 o 18 2 0 737.13 823.04 38.24 o 1 3 0 7613.61 7345.46 37.24 o 3 3 0 47.55 40.07 6.42 o 5 3 0 102.71 202.20 15.88 o 7 3 0 5762.76 5616.13 63.04 o 9 3 0 548.91 601.28 33.77 o 11 3 0 84.34 34.30 25.67 o 13 3 0 1039.12 999.77 49.97 o 15 3 0 1427.64 1412.73 89.54 o 17 3 0 294.02 439.76 39.25 o 0 4 0 14604.76 16222.45 303.57 o 2 4 0 2274.07 2169.52 35.44 o 4 4 0 12710.77 13425.50 119.81 o 6 4 0 880.34 1153.46 75.86 o 8 4 0 114.67 120.73 28.81 o 10 4 0 6615.84 7054.78 119.31 o 12 4 0 95.84 145.99 29.31 o 14 4 0 3.29 20.19 19.73 o 16 4 0 1188.61 1136.91 157.12 o 1 5 0 987.42 1074.14 40.34 o 3 5 0 547.21 616.12 26.46 o 5 5 0 1085.71 973.90 54.62 o 7 5 0 384.51 390.09 24.95 o 9 5 0 48.97 34.65 30.77 o 11 5 0 5238.87 4999.28 128.39 o 13 5 0 53.82 32.49 15.08 o 15 5 0 24.66 36.86 24.26 o 0 6 0 198.31 199.61 46.85 o 2 6 0 3654.18 3667.21 60.53 o 4 6 0 258.13 304.26 24.91 o 6 6 0 159.77 181.87 19.18 o 8 6 0 377.76 397.01 30.53 o 10 6 0 148.56 203.67 21.20 o 12 6 0 1511.97 1401.48 70.62 o 14 6 0 103.13 94.13 42.48 o 1 7 0 36.71 18.46 12.35 o 3 7 0 1855.10 1980.93 64.16 o 5 7 0 4234.28 4094.01 164.40 o 7 7 0 8.12 18.27 10.69 o 9 7 0 1533.53 1669.00 42.91 o 11 7 0 220.46 211.70 39.45 o 13 7 0 171.70 155.35 50.55 o 0 8 0 2941.16 2812.24 177.11 o 2 8 0 12.88 34.63 14.17 o 4 8 0 2.22 1.53 12.22 o 6 8 0 2364.74 2433.28 94.79 o 8 8 0 582.39 602.59 32.97 o 10 8 0 115.80 69.76 26.81 o 1 9 0 1947.99 2074.00 94.07 o 3 9 0 154.09 204.61 53.63 o 5 9 0 927.88 937.76 31.96 o 7 9 0 694.96 719.85 70.96 o 0 10 0 0.13 28.74 43.31 o 2 10 0 135.12 115.85 31.35 o -17 1 1 521.38 536.41 46.83 o -15 1 1 1479.76 1515.20 46.78 o -13 1 1 55.13 85.64 31.81 o -11 1 1 5404.25 5479.11 123.80 o -9 1 1 1009.87 829.77 48.45 o -7 1 1 1969.19 1874.10 34.11 o -5 1 1 3537.61 3447.48 33.73 o -3 1 1 85.28 127.05 15.17 o -1 1 1 20945.09 20402.11 93.73 o 1 1 1 2313.31 2401.85 17.98 o 3 1 1 1804.43 1736.88 18.10 o 5 1 1 1886.76 1523.34 19.65 o 7 1 1 10115.08 10234.65 93.00 o 9 1 1 1540.10 1537.47 67.76 o 11 1 1 2657.90 2708.83 60.08 o 13 1 1 1669.17 1710.46 44.74 o 15 1 1 2295.77 2142.66 122.24 o 17 1 1 148.69 163.06 22.98 o -18 2 1 103.08 69.14 42.27 o -16 2 1 1341.94 1318.66 70.86 o -14 2 1 519.78 475.65 62.16 o -12 2 1 114.13 124.76 23.12 o -10 2 1 275.39 251.09 28.36 o -8 2 1 9086.92 9963.61 156.29 o -6 2 1 1005.32 898.74 24.17 o -4 2 1 6156.32 6847.68 44.89 o -2 2 1 2108.98 1593.29 21.99 o 0 2 1 23327.80 23772.24 104.79 o 2 2 1 50.37 70.69 8.98 o 4 2 1 4984.48 4467.24 30.49 o 6 2 1 10434.43 11670.27 124.32 o 8 2 1 1707.95 1717.82 32.22 o 10 2 1 154.60 154.08 38.84 o 12 2 1 66.57 55.76 25.73 o 14 2 1 3301.76 3191.71 130.88 o 16 2 1 15.91 10.80 18.80 o -17 3 1 127.56 154.38 25.64 o -15 3 1 508.81 430.23 108.13 o -13 3 1 1267.26 1228.03 52.90 o -11 3 1 158.36 196.21 30.77 o -9 3 1 425.16 289.73 60.60 o -7 3 1 2401.01 2527.77 70.02 o -5 3 1 1398.28 1275.33 25.12 o -3 3 1 2654.30 2703.00 22.16 o -1 3 1 964.06 858.11 12.52 o 1 3 1 60.36 43.54 6.93 o 3 3 1 1411.74 1486.73 23.01 o 5 3 1 9866.97 10005.32 155.74 o 7 3 1 130.10 138.23 14.13 o 9 3 1 827.75 785.57 26.24 o 11 3 1 2766.48 2701.26 112.40 o 13 3 1 22.60 52.17 20.36 o 15 3 1 213.71 287.14 28.84 o 17 3 1 840.88 767.80 147.33 o -16 4 1 476.41 555.03 36.00 o -14 4 1 294.57 276.34 83.26 o -12 4 1 61.71 72.64 21.57 o -10 4 1 3629.96 3856.88 84.18 o -8 4 1 1125.71 1144.42 35.26 o -6 4 1 337.25 330.21 51.30 o -4 4 1 5119.65 5237.07 79.60 o -2 4 1 387.56 229.69 33.55 o 0 4 1 5225.40 5486.02 48.07 o 2 4 1 251.46 261.33 13.25 o 4 4 1 5047.82 4932.96 95.76 o 6 4 1 630.17 635.40 29.73 o 8 4 1 754.19 804.03 30.86 o 10 4 1 1345.79 1318.79 72.57 o 12 4 1 179.29 251.35 25.22 o 14 4 1 839.03 732.88 51.29 o 16 4 1 31.55 34.88 40.19 o -15 5 1 68.40 98.45 36.44 o -13 5 1 1055.03 1082.84 69.53 o -11 5 1 146.64 137.98 48.89 o -9 5 1 1848.37 1611.56 45.87 o -7 5 1 340.33 376.96 22.97 o -5 5 1 3045.68 3085.96 60.56 o -3 5 1 960.54 908.18 27.28 o -1 5 1 2.92 7.59 9.73 o 1 5 1 1455.53 1412.06 32.54 o 3 5 1 2568.73 2685.86 61.66 o 5 5 1 1221.11 1125.93 28.77 o 7 5 1 97.91 55.54 13.65 o 9 5 1 3022.29 3175.88 70.18 o 11 5 1 116.58 110.10 25.75 o 13 5 1 297.81 345.44 36.08 o 15 5 1 159.99 213.87 42.69 o -14 6 1 83.91 89.49 26.76 o -12 6 1 1729.83 1683.51 84.89 o -10 6 1 247.73 308.53 30.36 o -8 6 1 75.36 84.25 27.66 o -6 6 1 1157.85 1114.20 45.01 o -4 6 1 215.37 206.26 24.56 o -2 6 1 2120.58 2020.54 52.07 o 0 6 1 360.39 378.46 27.57 o 2 6 1 477.57 442.03 40.56 o 4 6 1 731.70 641.45 48.78 o 6 6 1 33.66 44.40 12.66 o 8 6 1 4.49 28.49 10.94 o 10 6 1 3675.52 3704.87 83.25 o 12 6 1 108.48 170.66 42.27 o 14 6 1 20.77 10.20 19.99 o -13 7 1 298.10 290.68 47.33 o -11 7 1 456.47 486.90 32.41 o -9 7 1 328.59 342.50 54.40 o -7 7 1 3.32 17.62 12.28 o -5 7 1 184.19 209.84 22.38 o -3 7 1 1186.53 1176.11 64.56 o -1 7 1 108.79 143.42 20.86 o 1 7 1 3606.40 3649.46 66.51 o 3 7 1 22.26 12.56 13.62 o 5 7 1 243.35 248.77 26.19 o 7 7 1 1140.39 1258.18 47.34 o 9 7 1 409.99 497.64 45.61 o 11 7 1 37.04 35.73 22.87 o 13 7 1 208.48 260.49 44.80 o -10 8 1 227.30 290.34 32.26 o -8 8 1 31.65 29.78 18.53 o -6 8 1 3297.75 3202.32 126.63 o -4 8 1 4.23 50.99 17.14 o -2 8 1 44.32 46.99 14.68 o 0 8 1 649.09 702.42 56.91 o 2 8 1 163.64 164.61 34.86 o 4 8 1 991.28 925.20 60.32 o 6 8 1 903.36 1024.50 54.67 o 8 8 1 227.20 240.70 40.27 o 10 8 1 21.88 24.50 17.78 o -7 9 1 315.03 294.99 46.65 o -5 9 1 15.41 37.25 15.61 o -3 9 1 135.79 141.58 28.11 o -1 9 1 336.32 363.66 79.98 o 1 9 1 438.26 460.86 40.13 o 3 9 1 32.34 49.16 15.04 o 5 9 1 214.30 192.08 41.52 o 7 9 1 53.64 34.16 19.52 o -2 10 1 487.60 543.40 63.71 o 0 10 1 291.37 335.29 32.80 o 2 10 1 510.91 549.13 50.60 o -18 0 2 50.27 22.80 20.30 o -16 0 2 1589.31 1453.34 113.39 o -14 0 2 4093.44 4108.97 153.89 o -12 0 2 3646.97 3596.17 111.10 o -10 0 2 1462.90 1347.13 58.62 o -8 0 2 4169.53 4059.20 87.88 o -6 0 2 13.21 22.22 14.39 o -4 0 2 13518.20 13567.38 105.19 o -2 0 2 61295.98 57560.27 444.70 o 0 0 2 6237.32 6704.89 48.56 o 2 0 2 937.40 827.64 13.45 o 4 0 2 10054.53 9768.07 71.23 o 6 0 2 321.06 373.76 31.13 o 8 0 2 9128.76 8769.18 101.60 o 10 0 2 19589.00 19884.19 137.34 o 12 0 2 34.79 89.02 29.26 o 14 0 2 209.02 267.39 92.25 o 16 0 2 1295.01 1269.87 93.71 o -17 1 2 82.99 57.21 30.34 o -15 1 2 57.93 36.18 19.11 o -13 1 2 1423.58 1216.11 51.79 o -11 1 2 35.71 52.00 20.09 o -9 1 2 2464.77 2387.73 65.18 o -7 1 2 351.49 280.60 18.19 o -5 1 2 933.71 915.13 15.97 o -3 1 2 490.37 470.87 11.53 o -1 1 2 33246.03 31486.29 106.33 o 1 1 2 5348.06 5056.52 27.05 o 3 1 2 9105.83 9583.64 56.70 o 5 1 2 1908.63 1799.28 17.29 o 7 1 2 1002.07 1025.50 37.84 o 9 1 2 88.97 127.95 22.24 o 11 1 2 1188.58 1247.62 38.15 o 13 1 2 602.76 643.52 50.08 o 15 1 2 1194.59 1312.56 53.62 o 17 1 2 7.28 15.04 11.13 o -18 2 2 1150.59 1362.61 123.80 o -16 2 2 1425.08 1338.29 84.23 o -14 2 2 11.33 26.42 19.57 o -12 2 2 3879.08 3840.96 298.67 o -10 2 2 2494.89 2497.58 61.66 o -8 2 2 5783.84 5951.32 82.83 o -6 2 2 11417.81 11127.86 105.72 o -4 2 2 6928.29 7104.59 49.02 o -2 2 2 30.01 15.43 6.65 o 0 2 2 21902.10 21983.98 106.13 o 2 2 2 4903.75 4737.58 28.85 o 4 2 2 16799.00 16606.58 81.13 o 6 2 2 8215.96 8476.02 131.27 o 8 2 2 23.01 11.94 8.01 o 10 2 2 5494.03 5373.26 67.76 o 12 2 2 132.05 133.77 25.57 o 14 2 2 3911.78 3719.98 71.01 o 16 2 2 1204.46 1319.64 39.98 o -17 3 2 0.54 0.00 15.45 o -15 3 2 785.61 702.17 60.36 o -13 3 2 1657.24 1533.23 67.73 o -11 3 2 2331.97 2311.04 107.61 o -9 3 2 357.91 451.81 52.89 o -7 3 2 973.02 1072.48 54.46 o -5 3 2 5606.93 5613.49 79.39 o -3 3 2 1467.34 1607.77 21.83 o -1 3 2 2724.17 3031.03 20.90 o 1 3 2 1003.98 1074.85 13.47 o 3 3 2 6630.51 7253.18 101.40 o 5 3 2 1697.42 1814.03 24.15 o 7 3 2 1737.53 1839.14 34.95 o 9 3 2 1937.98 1968.54 34.88 o 11 3 2 227.82 192.60 26.25 o 13 3 2 56.00 63.48 15.78 o 15 3 2 630.97 694.08 102.14 o 17 3 2 306.83 258.22 57.27 o -16 4 2 380.97 354.60 72.55 o -14 4 2 998.82 1029.82 121.30 o -12 4 2 189.04 248.90 61.28 o -10 4 2 3805.77 3798.62 93.03 o -8 4 2 282.14 282.18 30.62 o -6 4 2 10038.11 10148.16 232.29 o -4 4 2 2064.20 1835.41 34.42 o -2 4 2 3166.61 2560.16 35.85 o 0 4 2 3442.03 3298.26 35.75 o 2 4 2 7608.55 7689.98 66.32 o 4 4 2 1779.93 1618.08 26.82 o 6 4 2 5210.48 5304.81 86.92 o 8 4 2 5458.10 5594.83 85.61 o 10 4 2 760.45 668.81 19.48 o 12 4 2 6507.30 6812.29 204.44 o 14 4 2 1032.84 1038.83 79.55 o 16 4 2 43.27 26.97 21.03 o -15 5 2 158.09 108.99 35.97 o -13 5 2 1913.83 2007.40 118.94 o -11 5 2 234.18 265.89 52.58 o -9 5 2 127.19 130.77 32.98 o -7 5 2 807.84 913.88 32.83 o -5 5 2 99.23 67.31 20.18 o -3 5 2 2987.28 2907.29 55.19 o -1 5 2 5905.13 6595.85 92.40 o 1 5 2 847.28 780.29 26.09 o 3 5 2 110.97 85.57 12.17 o 5 5 2 3123.34 3238.89 52.94 o 7 5 2 184.78 189.93 20.42 o 9 5 2 1557.65 1538.31 69.55 o 11 5 2 2006.78 2070.53 46.42 o 13 5 2 293.27 266.76 107.87 o 15 5 2 26.28 55.81 30.51 o -14 6 2 709.38 653.33 38.73 o -12 6 2 162.67 173.03 24.02 o -10 6 2 548.68 558.49 28.58 o -8 6 2 122.10 151.34 23.69 o -6 6 2 130.46 187.07 31.91 o -4 6 2 353.86 392.48 28.83 o -2 6 2 4474.87 4464.44 68.03 o 0 6 2 1570.65 1425.04 45.57 o 2 6 2 62.85 58.11 14.67 o 4 6 2 462.32 420.25 39.51 o 6 6 2 525.95 582.47 32.76 o 8 6 2 1166.23 1136.17 41.57 o 10 6 2 1801.13 1852.42 44.37 o 12 6 2 430.89 295.19 74.86 o 14 6 2 32.18 91.42 31.44 o -13 7 2 231.57 224.69 28.55 o -11 7 2 1151.24 931.88 78.71 o -9 7 2 408.32 335.94 35.60 o -7 7 2 3761.95 3922.64 109.00 o -5 7 2 1391.68 1433.46 58.36 o -3 7 2 11.61 28.33 15.19 o -1 7 2 2528.29 2745.76 68.58 o 1 7 2 1171.33 1108.93 38.67 o 3 7 2 503.21 532.66 28.10 o 5 7 2 5823.17 5973.98 135.40 o 7 7 2 34.40 41.88 14.33 o 9 7 2 149.75 209.73 36.53 o 11 7 2 340.50 427.97 93.40 o -10 8 2 42.97 28.36 11.88 o -8 8 2 772.01 840.78 43.00 o -6 8 2 7.54 18.36 14.87 o -4 8 2 45.84 38.63 26.43 o -2 8 2 70.44 101.08 24.20 o 0 8 2 31.14 37.87 13.53 o 2 8 2 872.50 895.68 35.16 o 4 8 2 376.98 449.38 90.73 o 6 8 2 7.09 33.95 14.08 o 8 8 2 196.39 156.06 34.39 o 10 8 2 13.58 24.16 20.26 o -7 9 2 263.00 275.14 66.40 o -5 9 2 700.27 615.74 59.80 o -3 9 2 1320.60 1198.13 54.56 o -1 9 2 248.30 293.64 39.29 o 1 9 2 1241.84 1310.82 66.55 o 3 9 2 223.40 238.68 30.34 o 5 9 2 249.67 250.88 26.65 o 7 9 2 667.47 592.04 130.13 o -2 10 2 49.10 56.42 19.89 o 0 10 2 50.10 37.47 14.06 o -17 1 3 37.56 37.30 19.71 o -15 1 3 715.02 711.07 57.94 o -13 1 3 1524.50 1633.94 78.77 o -11 1 3 51.47 72.12 22.80 o -9 1 3 9.54 7.16 15.21 o -7 1 3 7892.64 7731.36 97.55 o -5 1 3 533.02 404.30 22.23 o -3 1 3 7625.62 7600.24 71.06 o -1 1 3 45600.65 47786.73 333.85 o 1 1 3 334.67 479.46 8.97 o 3 1 3 11.69 13.20 5.62 o 5 1 3 1890.83 1736.48 35.94 o 7 1 3 3680.82 3416.81 35.79 o 9 1 3 2720.30 2809.15 47.02 o 11 1 3 525.42 561.78 33.31 o 13 1 3 1025.47 1011.05 44.20 o 15 1 3 1105.00 1134.59 68.40 o 17 1 3 448.16 526.86 42.48 o -18 2 3 531.67 644.12 40.09 o -16 2 3 688.57 604.29 76.86 o -14 2 3 96.41 102.92 20.48 o -12 2 3 693.08 719.09 96.57 o -10 2 3 1183.69 1211.01 55.98 o -8 2 3 4768.91 4683.39 72.22 o -6 2 3 330.99 477.66 36.55 o -4 2 3 4415.81 4616.04 36.98 o -2 2 3 3875.21 3990.46 31.35 o 0 2 3 72.56 82.06 9.13 o 2 2 3 1572.91 1480.16 18.10 o 4 2 3 3512.61 3847.43 48.30 o 6 2 3 472.03 482.04 12.01 o 8 2 3 354.50 357.10 19.79 o 10 2 3 109.78 89.93 15.40 o 12 2 3 2073.83 2004.64 67.26 o 14 2 3 653.15 734.94 39.10 o 16 2 3 25.32 11.14 13.02 o -17 3 3 1924.03 1871.10 187.21 o -15 3 3 311.89 314.87 36.89 o -13 3 3 68.86 35.92 33.68 o -11 3 3 3675.03 3752.96 85.57 o -9 3 3 2415.68 2252.65 103.91 o -7 3 3 603.00 576.51 39.82 o -5 3 3 9834.45 9889.67 135.84 o -3 3 3 10684.36 10574.83 77.51 o -1 3 3 110.17 166.31 12.06 o 1 3 3 3517.08 3174.89 44.48 o 3 3 3 16764.89 17611.08 144.45 o 5 3 3 5068.27 5060.30 90.43 o 7 3 3 268.43 194.83 31.26 o 9 3 3 4840.22 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