#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017287.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_2017287_Fobs loop_ _publ_author_name 'Bek\"o, S\'andor L.' 'Bats, Jan W.' 'Schmidt, Martin U.' _publ_section_title ; Two new cobalt(II) fumarates and a redetermination of tetraaquacobalt(II) fumarate monohydrate ; _journal_coeditor_code FG3108 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m347 _journal_page_last m351 _journal_volume 65 _journal_year 2009 _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 95.188 _cell_angle_gamma 90.000 _cell_length_a 5.2561 _cell_length_b 13.1452 _cell_length_c 13.3214 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.6328 _[local]_cod_data_source_file fg3108IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' bt in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.27 _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 13.83 28.00 3.39 o 4 0 0 2743.43 2737.77 68.80 o 6 0 0 1287.83 1245.56 32.02 o 8 0 0 385.06 423.05 24.75 o 1 1 0 22692.95 24311.40 523.66 o 3 1 0 1076.53 1005.15 17.00 o 5 1 0 510.87 501.66 9.43 o 7 1 0 1119.56 1109.37 31.86 o 0 2 0 12191.19 11006.01 330.95 o 2 2 0 1574.24 1587.65 31.45 o 4 2 0 1686.81 1640.39 27.82 o 6 2 0 1424.34 1405.51 27.13 o 8 2 0 215.13 213.86 8.37 o 1 3 0 1397.90 1521.11 35.93 o 3 3 0 14781.59 14601.23 257.39 o 5 3 0 1961.71 1859.06 33.30 o 7 3 0 1271.79 1333.64 38.04 o 0 4 0 497.12 637.13 17.13 o 2 4 0 4387.87 4459.62 79.17 o 4 4 0 7064.07 7015.06 123.91 o 6 4 0 1363.40 1348.59 28.74 o 8 4 0 175.64 176.18 12.45 o 1 5 0 1261.95 1499.79 30.84 o 3 5 0 10353.57 10046.53 166.37 o 5 5 0 96.07 99.04 3.34 o 7 5 0 877.62 901.02 26.28 o 0 6 0 3378.72 3288.35 81.60 o 2 6 0 2488.53 2492.58 39.09 o 4 6 0 2098.26 2085.28 43.64 o 6 6 0 205.93 206.98 5.63 o 1 7 0 6957.48 7020.89 115.19 o 3 7 0 993.40 1020.08 19.78 o 5 7 0 452.76 448.36 9.67 o 7 7 0 9.68 8.40 3.26 o 0 8 0 6319.43 6727.17 133.71 o 2 8 0 126.20 134.75 2.92 o 4 8 0 3.27 10.50 3.05 o 6 8 0 2.04 6.76 2.65 o 1 9 0 1690.01 1694.76 28.07 o 3 9 0 4.16 9.72 1.12 o 5 9 0 4.82 19.05 5.70 o 7 9 0 111.17 116.08 7.20 o 0 10 0 1463.77 1467.63 43.34 o 2 10 0 172.42 169.62 3.81 o 4 10 0 133.19 129.04 4.14 o 6 10 0 338.10 356.07 17.64 o 1 11 0 47.40 67.70 14.23 o 3 11 0 1.01 3.91 1.62 o 5 11 0 256.08 265.18 9.21 o 0 12 0 2857.39 2953.24 108.33 o 2 12 0 61.47 52.06 2.36 o 4 12 0 98.77 105.46 5.25 o 6 12 0 157.72 160.45 11.38 o 1 13 0 37.47 42.97 3.01 o 3 13 0 30.69 30.31 2.77 o 5 13 0 129.92 137.53 9.85 o 0 14 0 3.36 4.67 3.34 o 2 14 0 189.12 190.37 5.35 o 4 14 0 18.44 18.80 4.80 o 1 15 0 108.54 107.61 5.20 o 3 15 0 705.75 695.31 21.08 o 5 15 0 218.80 216.21 13.62 o 0 16 0 318.89 321.56 16.21 o 2 16 0 25.50 26.25 3.33 o 4 16 0 452.52 457.18 23.39 o 1 17 0 138.22 143.68 7.34 o 3 17 0 321.75 346.36 20.21 o 0 18 0 2061.98 2056.12 101.60 o 2 18 0 159.04 161.07 8.38 o 1 19 0 1079.89 1106.16 39.81 o 3 19 0 117.80 118.52 10.79 o 0 20 0 993.49 964.57 49.76 o 2 20 0 126.30 127.51 11.74 o -7 1 1 4.29 25.74 14.13 o -5 1 1 346.23 338.63 6.50 o -3 1 1 1439.96 1598.92 28.47 o -1 1 1 12.03 20.39 2.55 o 1 1 1 2378.04 2501.65 66.59 o 3 1 1 237.59 212.01 3.91 o 5 1 1 801.11 775.30 14.47 o 7 1 1 13.67 15.95 2.60 o -8 2 1 59.71 63.05 6.27 o -6 2 1 101.44 105.34 3.53 o -4 2 1 750.92 784.94 14.39 o -2 2 1 19.22 24.45 0.92 o 0 2 1 3.85 7.01 1.07 o 2 2 1 2245.50 2204.83 39.78 o 4 2 1 2076.04 1985.00 35.57 o 6 2 1 9.84 8.14 1.80 o 8 2 1 100.62 101.94 7.07 o -7 3 1 3.26 3.73 2.49 o -5 3 1 360.36 368.75 7.11 o -3 3 1 1747.68 1677.31 29.98 o -1 3 1 3.71 11.36 1.21 o 1 3 1 1184.74 1442.13 39.07 o 3 3 1 1930.25 1947.16 32.79 o 5 3 1 29.25 34.09 2.77 o 7 3 1 179.92 180.30 7.75 o -8 4 1 164.74 163.30 8.79 o -6 4 1 54.61 60.07 3.11 o -4 4 1 3567.14 3446.08 61.25 o -2 4 1 2324.79 2262.36 36.40 o 0 4 1 4782.53 4776.81 126.92 o 2 4 1 4717.74 4540.60 75.04 o 4 4 1 882.55 900.79 15.38 o 6 4 1 401.48 380.72 9.00 o -7 5 1 465.85 467.94 14.57 o -5 5 1 8.48 12.09 1.93 o -3 5 1 7130.06 6963.51 109.13 o -1 5 1 293.99 308.99 5.40 o 1 5 1 8545.33 9171.90 162.13 o 3 5 1 2068.89 2013.81 33.58 o 5 5 1 4.31 5.30 1.35 o 7 5 1 800.34 827.82 24.31 o -6 6 1 913.55 910.64 19.79 o -4 6 1 39.38 62.42 11.33 o -2 6 1 1702.83 1704.72 27.35 o 0 6 1 3130.50 3160.51 50.07 o 2 6 1 2051.27 1996.43 31.36 o 4 6 1 451.82 434.88 8.72 o 6 6 1 23.88 28.21 2.65 o -7 7 1 1411.73 1450.22 41.32 o -5 7 1 222.51 231.95 5.85 o -3 7 1 2882.98 2921.63 51.94 o -1 7 1 2105.31 2100.83 35.57 o 1 7 1 10289.22 10182.58 146.56 o 3 7 1 2513.80 2450.62 43.21 o 5 7 1 502.08 479.72 10.80 o 7 7 1 746.08 812.69 24.01 o -6 8 1 1593.08 1646.61 40.56 o -4 8 1 1075.55 1126.81 23.94 o -2 8 1 904.64 907.43 16.36 o 0 8 1 14417.84 14124.45 212.50 o 2 8 1 575.52 617.90 10.44 o 4 8 1 3460.37 3458.50 72.05 o 6 8 1 1190.56 1212.75 34.61 o -7 9 1 766.92 815.13 29.25 o -5 9 1 907.05 898.10 22.19 o -3 9 1 371.22 374.25 7.63 o -1 9 1 4419.76 4448.83 84.24 o 1 9 1 560.21 571.46 9.84 o 3 9 1 1437.43 1422.79 27.50 o 5 9 1 1577.44 1602.72 31.27 o 7 9 1 322.09 326.02 11.14 o -6 10 1 1899.24 2025.68 57.02 o -4 10 1 716.31 692.06 16.64 o -2 10 1 1986.95 1986.58 37.92 o 0 10 1 7608.34 7643.06 131.06 o 2 10 1 52.46 63.09 1.89 o 4 10 1 4714.19 4748.90 98.76 o 6 10 1 615.13 596.48 21.67 o -7 11 1 378.70 416.86 24.72 o -5 11 1 878.45 897.67 26.98 o -3 11 1 4935.45 4842.36 92.24 o -1 11 1 2558.42 2649.13 59.60 o 1 11 1 3548.40 3553.81 71.45 o 3 11 1 1177.19 1202.15 28.01 o 5 11 1 1676.26 1659.17 59.89 o -6 12 1 306.88 309.35 17.24 o -4 12 1 1515.26 1504.31 39.79 o -2 12 1 2250.82 2273.01 51.65 o 0 12 1 1921.26 1965.55 44.44 o 2 12 1 922.20 963.69 22.28 o 4 12 1 668.25 654.24 18.01 o 6 12 1 514.14 497.75 25.31 o -5 13 1 183.56 187.93 11.63 o -3 13 1 3019.85 3092.72 70.15 o -1 13 1 687.55 682.75 14.28 o 1 13 1 1350.48 1414.86 32.20 o 3 13 1 2060.47 2063.99 53.20 o 5 13 1 20.07 22.48 5.40 o -4 14 1 1523.47 1553.13 72.16 o -2 14 1 1396.22 1417.20 32.60 o 0 14 1 1175.66 1179.41 32.09 o 2 14 1 3849.10 3883.39 87.89 o 4 14 1 429.52 430.82 21.81 o -5 15 1 311.61 363.07 19.72 o -3 15 1 1423.07 1418.07 37.05 o -1 15 1 46.80 54.24 4.32 o 1 15 1 2574.97 2553.44 66.47 o 3 15 1 1445.86 1432.85 41.88 o 5 15 1 167.21 173.23 11.70 o -4 16 1 114.39 111.25 9.07 o -2 16 1 127.08 142.12 4.73 o 0 16 1 494.52 499.47 14.32 o 2 16 1 571.18 547.59 17.43 o 4 16 1 974.36 1022.06 48.52 o -3 17 1 70.07 75.66 5.36 o -1 17 1 903.27 933.00 33.50 o 1 17 1 302.20 315.33 14.09 o 3 17 1 882.11 902.51 46.16 o -4 18 1 357.89 371.99 20.65 o -2 18 1 293.16 280.62 12.02 o 0 18 1 926.05 923.41 33.36 o 2 18 1 73.21 79.69 5.98 o -3 19 1 95.51 94.87 10.11 o -1 19 1 567.75 567.23 21.61 o 1 19 1 13.60 31.46 10.04 o 3 19 1 5.90 5.67 6.47 o -2 20 1 651.68 677.28 36.67 o 0 20 1 116.97 117.13 8.55 o 2 20 1 3.23 3.63 6.66 o -8 0 2 111.37 108.09 10.82 o -6 0 2 5748.24 5797.21 132.89 o -4 0 2 1495.12 1388.07 31.52 o -2 0 2 25998.89 26978.73 755.40 o 0 0 2 7359.01 7438.54 297.43 o 2 0 2 15.02 22.38 5.22 o 4 0 2 15716.31 15406.50 351.24 o 6 0 2 1266.09 1232.58 31.75 o -7 1 2 907.16 912.98 33.60 o -5 1 2 2574.92 2464.95 41.97 o -3 1 2 5281.53 5383.08 78.94 o -1 1 2 5802.50 6412.19 170.48 o 1 1 2 846.49 830.49 22.93 o 3 1 2 3800.52 3758.23 66.53 o 5 1 2 4021.35 3898.94 69.33 o 7 1 2 531.85 528.46 13.69 o -8 2 2 164.51 170.54 9.17 o -6 2 2 1827.87 1825.62 38.54 o -4 2 2 781.69 816.28 15.05 o -2 2 2 4417.81 4165.32 65.06 o 0 2 2 17432.16 16590.97 605.67 o 2 2 2 16.18 30.93 2.02 o 4 2 2 5977.05 5755.60 101.97 o 6 2 2 271.49 261.13 5.60 o 8 2 2 346.44 337.84 18.41 o -7 3 2 1197.56 1231.96 35.25 o -5 3 2 78.85 91.14 5.15 o -3 3 2 11985.57 12031.60 182.23 o -1 3 2 529.75 592.15 16.27 o 1 3 2 45012.86 44476.09 1176.89 o 3 3 2 2928.72 2660.87 47.42 o 5 3 2 422.83 423.91 8.16 o 7 3 2 1496.64 1506.05 42.79 o -8 4 2 797.03 823.27 29.47 o -6 4 2 300.44 320.34 7.69 o -4 4 2 1019.50 1001.73 19.69 o -2 4 2 5379.69 5584.44 78.52 o 0 4 2 12184.95 11772.91 311.40 o 2 4 2 13574.21 14064.09 231.80 o 4 4 2 129.28 122.72 3.00 o 6 4 2 608.49 594.74 12.05 o -7 5 2 10.81 12.00 3.24 o -5 5 2 442.61 416.70 9.44 o -3 5 2 2676.17 2708.64 41.46 o -1 5 2 25.62 23.16 0.96 o 1 5 2 16035.62 16239.38 267.13 o 3 5 2 272.68 292.54 4.92 o 5 5 2 46.71 52.46 2.19 o 7 5 2 483.14 482.90 15.00 o -6 6 2 626.51 665.18 13.61 o -4 6 2 2006.29 1985.13 41.56 o -2 6 2 1713.08 1748.62 26.73 o 0 6 2 3906.71 3822.58 67.84 o 2 6 2 2602.66 2569.07 40.27 o 4 6 2 1135.75 1152.03 22.14 o 6 6 2 245.53 225.75 7.03 o -7 7 2 197.19 201.33 7.79 o -5 7 2 1721.66 1689.56 35.76 o -3 7 2 3705.15 3800.87 60.92 o -1 7 2 441.96 413.99 7.38 o 1 7 2 936.33 881.53 15.10 o 3 7 2 2906.21 2929.81 51.59 o 5 7 2 371.82 358.10 8.33 o 7 7 2 821.64 843.03 24.86 o -6 8 2 768.22 807.40 28.48 o -4 8 2 855.08 830.38 17.83 o -2 8 2 107.99 107.78 3.06 o 0 8 2 20.12 35.19 2.58 o 2 8 2 75.03 89.00 2.09 o 4 8 2 2022.52 1958.09 37.84 o 6 8 2 62.99 59.48 3.83 o -7 9 2 14.44 11.99 4.14 o -5 9 2 850.36 849.63 20.38 o -3 9 2 2.35 5.49 1.15 o -1 9 2 581.12 594.65 10.91 o 1 9 2 66.32 73.56 2.21 o 3 9 2 484.91 424.52 8.60 o 5 9 2 591.74 599.67 13.35 o 7 9 2 2.61 15.48 7.26 o -6 10 2 83.96 84.64 6.01 o -4 10 2 2.91 6.48 1.81 o -2 10 2 782.21 783.42 14.02 o 0 10 2 163.39 184.64 4.06 o 2 10 2 886.31 844.95 15.14 o 4 10 2 117.09 156.93 23.08 o 6 10 2 297.38 299.28 12.12 o -5 11 2 414.88 442.68 26.21 o -3 11 2 3.99 4.06 1.29 o -1 11 2 238.73 246.12 5.63 o 1 11 2 208.25 218.87 4.67 o 3 11 2 5.78 7.21 1.87 o 5 11 2 0.34 9.73 3.56 o -6 12 2 265.34 264.41 11.43 o -4 12 2 314.35 312.76 8.61 o -2 12 2 40.53 38.53 2.10 o 0 12 2 277.56 274.55 7.30 o 2 12 2 112.06 107.79 3.89 o 4 12 2 226.31 230.31 12.13 o 6 12 2 0.28 9.08 6.68 o -5 13 2 95.60 101.58 8.56 o -3 13 2 49.78 50.32 2.62 o -1 13 2 377.45 357.47 8.77 o 1 13 2 41.94 40.69 2.58 o 3 13 2 65.74 60.78 3.24 o 5 13 2 16.86 23.76 5.55 o -4 14 2 16.11 20.54 5.26 o -2 14 2 15.75 11.08 2.63 o 0 14 2 392.92 393.77 11.23 o 2 14 2 31.90 29.38 2.95 o 4 14 2 310.72 317.66 13.42 o -5 15 2 66.73 65.59 7.49 o -3 15 2 780.67 798.56 20.70 o -1 15 2 64.45 73.25 3.18 o 1 15 2 1838.55 1822.68 47.75 o 3 15 2 154.58 154.45 6.20 o 5 15 2 75.98 90.61 9.02 o -4 16 2 20.12 18.31 5.28 o -2 16 2 758.80 749.33 19.54 o 0 16 2 592.55 595.44 16.58 o 2 16 2 246.47 244.75 8.84 o 4 16 2 46.86 49.00 6.81 o -3 17 2 203.01 199.80 7.38 o -1 17 2 690.92 706.27 22.04 o 1 17 2 264.04 276.72 10.63 o 3 17 2 3.28 8.40 5.96 o -4 18 2 166.55 158.37 11.79 o -2 18 2 1073.34 1076.90 38.66 o 0 18 2 969.07 1005.27 36.15 o 2 18 2 6.20 8.01 4.11 o -1 19 2 514.71 496.78 19.31 o 1 19 2 164.25 177.30 9.05 o 0 20 2 283.83 292.52 12.95 o 2 20 2 71.25 75.79 10.88 o -7 1 3 139.92 140.74 10.36 o -5 1 3 87.18 91.70 2.32 o -3 1 3 429.71 542.85 7.54 o -1 1 3 9343.40 9964.91 264.22 o 1 1 3 2298.88 2527.03 67.68 o 3 1 3 2181.96 2136.33 37.97 o 5 1 3 499.86 479.37 8.82 o 7 1 3 74.72 81.32 3.98 o -8 2 3 1.33 2.48 4.06 o -6 2 3 235.19 246.04 6.17 o -4 2 3 567.04 600.12 10.06 o -2 2 3 88.24 144.78 2.51 o 0 2 3 6715.85 7030.91 187.82 o 2 2 3 2089.84 2405.93 42.49 o 4 2 3 55.15 54.55 4.04 o 6 2 3 343.22 330.42 6.79 o -7 3 3 9.70 14.69 3.17 o -5 3 3 293.41 283.26 6.74 o -3 3 3 111.18 112.57 1.87 o -1 3 3 82.03 143.24 3.29 o 1 3 3 15203.33 15952.18 330.05 o 3 3 3 54.72 49.89 1.78 o 5 3 3 30.11 32.95 2.06 o 7 3 3 58.09 64.21 3.65 o -8 4 3 12.38 18.99 8.14 o -6 4 3 1506.20 1550.63 30.33 o -4 4 3 744.67 769.93 13.60 o -2 4 3 2274.64 2211.26 30.08 o 0 4 3 3009.87 3066.47 54.34 o 2 4 3 4314.26 4386.46 72.55 o 4 4 3 923.68 862.71 15.66 o 6 4 3 151.02 154.82 4.13 o -7 5 3 72.51 73.38 4.72 o -5 5 3 1552.87 1598.96 33.79 o -3 5 3 4957.55 5020.51 70.87 o -1 5 3 915.53 974.53 17.45 o 1 5 3 5728.33 5659.34 93.26 o 3 5 3 130.83 134.53 2.82 o 5 5 3 1871.18 1798.03 34.42 o 7 5 3 605.58 617.06 18.69 o -6 6 3 139.55 145.30 4.51 o -4 6 3 3376.94 3492.63 63.49 o -2 6 3 1190.36 1133.50 16.11 o 0 6 3 84.54 81.64 3.02 o 2 6 3 15.16 14.25 0.91 o 4 6 3 1472.97 1454.15 27.83 o 6 6 3 1615.04 1590.79 40.37 o -7 7 3 277.68 268.54 11.32 o -5 7 3 921.87 931.17 20.49 o -3 7 3 7026.84 6984.69 111.64 o -1 7 3 1552.52 1465.49 23.61 o 1 7 3 2741.62 2690.97 44.51 o 3 7 3 718.10 682.10 12.39 o 5 7 3 2864.03 2865.74 60.02 o 7 7 3 496.77 488.90 15.32 o -6 8 3 1702.61 1739.31 79.73 o -4 8 3 37.43 46.41 2.98 o -2 8 3 13358.57 13131.22 220.87 o 0 8 3 2326.08 2342.57 39.33 o 2 8 3 746.57 735.00 13.90 o 4 8 3 4198.19 4213.82 79.65 o 6 8 3 74.09 66.60 5.65 o -7 9 3 391.68 421.37 13.64 o -5 9 3 82.11 88.55 4.49 o -3 9 3 1147.10 1168.27 20.17 o -1 9 3 4188.00 4235.15 71.43 o 1 9 3 2796.30 2893.90 50.73 o 3 9 3 1022.92 1101.70 21.11 o 5 9 3 475.66 448.74 11.35 o 7 9 3 87.44 82.89 6.43 o -6 10 3 1099.78 1116.97 38.83 o -4 10 3 9.87 23.74 6.18 o -2 10 3 4633.45 4704.52 79.42 o 0 10 3 4907.59 4872.43 99.28 o 2 10 3 1883.77 2013.51 35.68 o 4 10 3 2195.78 2110.43 48.87 o 6 10 3 7.07 9.61 3.86 o -5 11 3 989.89 990.07 29.66 o -3 11 3 1310.59 1354.22 26.24 o -1 11 3 3743.26 3809.38 70.93 o 1 11 3 4146.90 4236.76 78.77 o 3 11 3 3112.11 3111.26 64.69 o 5 11 3 378.64 386.16 12.60 o -6 12 3 1042.99 1082.67 37.89 o -4 12 3 836.10 849.04 18.39 o -2 12 3 938.46 927.30 19.49 o 0 12 3 1393.32 1449.19 29.98 o 2 12 3 1916.39 1866.02 38.63 o 4 12 3 1221.97 1196.53 32.87 o 6 12 3 397.05 411.63 21.86 o -5 13 3 1521.83 1602.76 84.01 o -3 13 3 2198.76 2180.73 45.19 o -1 13 3 113.29 111.99 3.58 o 1 13 3 4354.16 4331.02 97.22 o 3 13 3 100.79 91.05 3.89 o 5 13 3 1491.48 1587.08 73.88 o -4 14 3 2397.38 2463.69 82.57 o -2 14 3 972.78 972.29 20.31 o 0 14 3 1065.73 1066.56 24.88 o 2 14 3 1405.63 1377.47 36.60 o 4 14 3 901.39 933.74 44.33 o -5 15 3 924.08 910.58 43.87 o -3 15 3 1159.33 1173.37 29.83 o -1 15 3 689.24 677.90 16.06 o 1 15 3 1074.60 1044.08 27.88 o 3 15 3 588.50 589.71 30.60 o 5 15 3 307.21 327.56 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