#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017286.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_2017286_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 115.728 _cell_angle_gamma 90.000 _cell_length_a 15.5473 _cell_length_b 7.0201 _cell_length_c 8.2270 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.6328 _[local]_cod_data_source_file fg3108IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.57 _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, -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 23278.82 25610.92 578.03 o 4 0 0 117.09 64.71 3.86 o 6 0 0 326.08 322.42 7.04 o 8 0 0 7690.53 7625.13 104.69 o 10 0 0 9411.05 9409.36 129.30 o 12 0 0 160.02 171.91 11.21 o 14 0 0 324.31 315.44 10.64 o 16 0 0 425.33 472.32 14.43 o 18 0 0 1701.90 1713.47 35.62 o 20 0 0 1204.07 1122.54 32.20 o 1 1 0 1507.14 1758.94 26.75 o 3 1 0 136.44 92.70 2.19 o 5 1 0 937.53 1007.84 12.08 o 7 1 0 429.50 475.46 5.77 o 9 1 0 669.67 775.15 10.11 o 11 1 0 2398.55 2290.80 26.06 o 13 1 0 292.79 284.98 8.25 o 15 1 0 698.03 642.70 11.43 o 17 1 0 474.18 481.68 11.89 o 19 1 0 55.51 42.40 8.10 o 21 1 0 130.08 155.06 12.09 o 0 2 0 2019.60 2427.99 55.83 o 2 2 0 4314.73 4198.99 63.66 o 4 2 0 9183.56 8852.79 152.61 o 6 2 0 9972.61 10169.12 102.72 o 8 2 0 5996.61 5944.08 60.55 o 10 2 0 2166.76 2195.54 25.00 o 12 2 0 3993.32 3871.22 43.21 o 14 2 0 1894.91 1955.00 24.56 o 16 2 0 2514.23 2503.69 39.33 o 18 2 0 1090.21 1052.69 20.86 o 20 2 0 495.18 496.28 15.03 o 1 3 0 2.57 16.34 1.65 o 3 3 0 1390.96 1506.21 18.15 o 5 3 0 24.17 31.79 3.42 o 7 3 0 870.76 900.00 11.01 o 9 3 0 303.89 365.20 5.94 o 11 3 0 105.45 91.02 4.05 o 13 3 0 375.47 383.68 7.73 o 15 3 0 9.59 11.95 4.55 o 17 3 0 0.00 7.69 5.87 o 19 3 0 9.75 7.57 7.39 o 21 3 0 0.42 0.58 21.51 o 0 4 0 5396.05 5628.05 87.97 o 2 4 0 4505.47 4253.70 50.72 o 4 4 0 5665.55 5503.05 61.08 o 6 4 0 2554.26 2663.19 30.30 o 8 4 0 1641.00 1694.88 21.30 o 10 4 0 3121.93 3162.84 41.33 o 12 4 0 2180.10 2381.82 32.13 o 14 4 0 1790.73 1783.31 25.31 o 16 4 0 610.59 607.38 14.52 o 18 4 0 597.32 599.44 18.14 o 20 4 0 516.34 534.93 19.05 o 1 5 0 196.08 223.09 4.45 o 3 5 0 0.28 5.01 2.55 o 5 5 0 599.36 600.26 9.06 o 7 5 0 418.41 434.32 8.08 o 9 5 0 20.49 22.08 4.00 o 11 5 0 160.44 146.91 6.12 o 13 5 0 38.73 48.79 5.71 o 15 5 0 27.15 36.66 7.43 o 17 5 0 1.30 8.02 8.60 o 19 5 0 95.69 95.66 16.92 o 0 6 0 1825.09 1691.38 28.40 o 2 6 0 3098.29 3088.76 41.16 o 4 6 0 4856.08 4828.99 66.30 o 6 6 0 3473.20 3427.29 49.57 o 8 6 0 621.94 663.91 11.63 o 10 6 0 159.09 187.06 7.90 o 12 6 0 1013.58 978.95 17.94 o 14 6 0 1426.21 1471.68 32.49 o 16 6 0 401.25 397.62 28.15 o 1 7 0 111.35 115.05 7.65 o 3 7 0 132.03 139.06 6.79 o 5 7 0 380.14 362.74 9.51 o 7 7 0 752.77 730.30 14.30 o 9 7 0 27.46 20.25 6.29 o 11 7 0 49.34 47.87 7.89 o 13 7 0 62.57 71.66 10.44 o 15 7 0 4.80 3.85 14.81 o 0 8 0 517.81 510.14 25.19 o 2 8 0 835.18 838.48 18.46 o 4 8 0 529.44 478.59 20.37 o 6 8 0 991.41 992.00 20.50 o 8 8 0 1793.70 1825.71 32.84 o 10 8 0 1118.96 1121.66 33.89 o 12 8 0 819.78 778.99 41.11 o 14 8 0 517.93 574.68 47.64 o 1 9 0 60.15 45.00 8.66 o 3 9 0 0.66 0.72 8.40 o 5 9 0 12.45 6.70 9.30 o 7 9 0 37.22 23.84 12.39 o 9 9 0 64.37 56.03 15.20 o 11 9 0 146.19 168.04 17.96 o 0 10 0 1927.77 1858.64 51.02 o 2 10 0 726.79 681.31 26.82 o 4 10 0 504.56 487.19 25.31 o 6 10 0 232.12 254.82 19.51 o 8 10 0 382.92 390.35 23.64 o 1 11 0 17.65 5.20 22.33 o -21 1 1 1372.74 1418.53 27.13 o -19 1 1 1775.25 1771.38 30.92 o -17 1 1 596.86 557.99 13.86 o -15 1 1 871.43 876.72 13.48 o -13 1 1 3088.35 3202.23 35.99 o -11 1 1 5792.06 5943.02 60.77 o -9 1 1 3319.52 3313.18 32.70 o -7 1 1 210.02 146.65 3.19 o -5 1 1 6045.11 5724.82 86.62 o -3 1 1 15965.08 16233.29 244.36 o -1 1 1 14505.35 15908.51 211.03 o 1 1 1 8984.36 9241.20 139.14 o 3 1 1 7374.07 7472.00 112.83 o 5 1 1 11038.40 11140.66 111.94 o 7 1 1 7480.66 7512.44 76.26 o 9 1 1 4618.91 4804.75 49.37 o 11 1 1 1496.49 1494.63 20.47 o 13 1 1 1246.14 1242.82 17.90 o 15 1 1 1660.66 1597.38 22.97 o 17 1 1 831.93 767.59 15.43 o 19 1 1 419.15 457.32 14.25 o -22 2 1 57.85 48.18 14.86 o -20 2 1 8.19 11.35 7.61 o -18 2 1 295.72 297.41 10.40 o -16 2 1 68.32 76.45 5.59 o -14 2 1 67.52 74.58 4.45 o -12 2 1 38.14 32.83 3.09 o -10 2 1 117.91 141.62 3.67 o -8 2 1 448.57 506.02 6.15 o -6 2 1 1783.56 2027.68 21.04 o -4 2 1 3170.53 3224.79 35.12 o -2 2 1 1782.14 1675.31 22.73 o 0 2 1 2654.08 2533.85 42.09 o 2 2 1 0.14 16.66 2.89 o 4 2 1 7372.32 7906.60 92.14 o 6 2 1 9.91 24.28 2.10 o 8 2 1 2273.51 2427.67 27.33 o 10 2 1 1832.12 1894.94 25.58 o 12 2 1 33.54 42.77 3.83 o 14 2 1 298.07 324.90 7.57 o 16 2 1 49.27 58.58 6.41 o 18 2 1 27.89 34.32 8.03 o 20 2 1 1.31 4.35 8.63 o -21 3 1 154.02 128.82 13.46 o -19 3 1 136.58 142.08 9.94 o -17 3 1 1976.76 2117.24 31.88 o -15 3 1 2066.21 2017.81 25.63 o -13 3 1 1590.15 1559.99 20.04 o -11 3 1 1802.80 1841.54 22.79 o -9 3 1 5561.80 5779.84 63.20 o -7 3 1 18410.29 18200.22 186.64 o -5 3 1 7447.61 7748.16 75.07 o -3 3 1 6401.66 6422.50 70.60 o -1 3 1 3249.81 2884.56 32.12 o 1 3 1 1269.51 1088.99 13.39 o 3 3 1 2354.25 2307.53 25.51 o 5 3 1 1903.18 1845.39 22.49 o 7 3 1 4506.31 4441.89 55.74 o 9 3 1 1308.65 1379.32 16.51 o 11 3 1 1849.89 2005.74 25.15 o 13 3 1 2140.03 2100.36 28.23 o 15 3 1 1501.93 1474.78 23.15 o 17 3 1 2234.30 2281.05 38.49 o 19 3 1 1022.20 992.06 30.96 o -20 4 1 63.61 111.74 15.62 o -18 4 1 20.67 24.18 10.03 o -16 4 1 8.35 5.11 5.28 o -14 4 1 912.79 861.46 14.36 o -12 4 1 659.65 603.20 9.66 o -10 4 1 261.26 239.46 5.44 o -8 4 1 373.54 333.02 5.86 o -6 4 1 608.15 675.01 8.73 o -4 4 1 154.25 148.45 4.16 o -2 4 1 229.06 239.09 4.11 o 0 4 1 936.19 1012.75 12.59 o 2 4 1 986.83 1007.58 15.82 o 4 4 1 810.04 872.80 10.91 o 6 4 1 1187.49 1194.96 15.50 o 8 4 1 625.34 634.60 10.50 o 10 4 1 404.54 431.86 8.62 o 12 4 1 21.85 20.44 4.85 o 14 4 1 2.78 7.96 5.41 o 16 4 1 66.58 75.59 9.20 o 18 4 1 105.63 80.96 11.46 o -19 5 1 1118.58 1186.30 47.52 o -17 5 1 459.95 462.84 19.85 o -15 5 1 1221.52 1254.06 21.83 o -13 5 1 1069.90 1074.28 16.82 o -11 5 1 1187.06 1209.47 17.83 o -9 5 1 2036.76 2164.81 47.34 o -7 5 1 473.57 489.83 12.50 o -5 5 1 2021.13 2035.30 33.44 o -3 5 1 1095.18 1049.89 13.79 o -1 5 1 4789.72 4679.30 52.15 o 1 5 1 10437.36 10423.01 124.20 o 3 5 1 6165.28 6041.42 72.67 o 5 5 1 3696.52 3791.04 45.42 o 7 5 1 593.15 628.67 10.55 o 9 5 1 2848.67 2803.93 37.20 o 11 5 1 2511.10 2411.14 32.82 o 13 5 1 1286.65 1351.57 20.65 o 15 5 1 459.14 528.04 16.25 o 17 5 1 8.92 5.58 9.16 o -18 6 1 81.60 119.99 23.59 o -16 6 1 0.18 1.18 11.03 o -14 6 1 199.79 179.65 18.45 o -12 6 1 279.16 305.42 13.34 o -10 6 1 20.83 8.86 4.88 o -8 6 1 122.88 120.51 6.48 o -6 6 1 759.84 757.68 12.52 o -4 6 1 265.04 267.26 6.74 o -2 6 1 81.54 67.96 4.45 o 0 6 1 126.82 132.52 5.06 o 2 6 1 521.08 473.38 8.10 o 4 6 1 491.85 510.59 10.38 o 6 6 1 649.14 651.42 11.27 o 8 6 1 115.34 108.89 6.49 o 10 6 1 110.73 97.68 6.98 o 12 6 1 0.63 2.56 6.62 o 14 6 1 16.17 26.51 9.28 o 16 6 1 36.38 38.04 12.69 o -17 7 1 1561.43 1562.61 45.32 o -15 7 1 1069.03 1096.09 34.28 o -13 7 1 627.21 627.89 23.17 o -11 7 1 370.90 360.31 12.71 o -9 7 1 626.23 624.02 15.36 o -7 7 1 4562.58 4565.57 65.63 o -5 7 1 2399.79 2397.39 33.13 o -3 7 1 1335.83 1266.98 25.04 o -1 7 1 330.88 341.69 10.32 o 1 7 1 1314.24 1264.79 20.60 o 3 7 1 3298.41 3290.50 54.93 o 5 7 1 735.92 719.58 21.83 o 7 7 1 1217.79 1213.13 20.77 o 9 7 1 841.08 840.54 16.39 o 11 7 1 1350.60 1406.47 31.21 o 13 7 1 469.04 502.82 18.12 o 15 7 1 171.13 137.26 14.61 o -14 8 1 98.45 94.65 16.19 o -12 8 1 12.27 18.25 12.14 o -10 8 1 50.79 52.50 12.94 o -8 8 1 63.12 50.05 8.87 o -6 8 1 642.53 674.28 23.02 o -4 8 1 0.05 5.85 8.81 o -2 8 1 285.20 259.75 10.55 o 0 8 1 302.45 285.15 10.52 o 2 8 1 40.01 48.08 9.92 o 4 8 1 749.51 737.69 16.82 o 6 8 1 28.29 36.90 7.65 o 8 8 1 105.86 119.84 11.21 o 10 8 1 214.55 194.48 16.74 o 12 8 1 78.57 73.14 12.75 o -11 9 1 1345.18 1381.99 41.32 o -9 9 1 1080.63 1042.21 70.19 o -7 9 1 153.00 158.42 19.07 o -5 9 1 838.90 819.94 50.05 o -3 9 1 1342.98 1373.02 41.99 o -1 9 1 1667.47 1704.65 37.92 o 1 9 1 477.16 467.47 16.82 o 3 9 1 118.82 122.11 12.07 o 5 9 1 1073.40 1035.86 26.32 o 7 9 1 603.12 627.69 36.20 o 9 9 1 481.08 451.45 24.10 o 11 9 1 280.00 274.33 22.42 o -8 10 1 10.83 9.81 26.00 o -6 10 1 38.92 44.92 24.57 o -4 10 1 51.48 44.69 14.99 o -2 10 1 134.38 130.25 16.52 o 0 10 1 70.73 81.42 16.02 o 2 10 1 2.62 -9.61 12.93 o 4 10 1 96.59 115.18 14.00 o 6 10 1 1.36 2.04 15.28 o 8 10 1 1.17 19.91 21.01 o -3 11 1 419.02 432.42 35.51 o -22 0 2 1563.27 1502.98 40.27 o -20 0 2 1042.63 1055.25 29.30 o -18 0 2 622.35 677.50 17.42 o -16 0 2 1790.02 1746.03 34.41 o -14 0 2 8377.03 8058.24 111.41 o -12 0 2 4215.95 4369.95 61.00 o -10 0 2 4931.92 4694.68 65.05 o -8 0 2 570.81 479.00 14.67 o -6 0 2 566.75 639.99 12.74 o -4 0 2 3323.87 3246.51 70.06 o -2 0 2 855.75 582.21 23.02 o 0 0 2 10490.56 10504.70 153.79 o 2 0 2 5526.46 5752.61 84.91 o 4 0 2 22830.30 23845.98 355.85 o 6 0 2 7017.16 6644.94 100.32 o 8 0 2 1182.12 1233.34 20.41 o 10 0 2 5702.88 5349.76 81.83 o 12 0 2 5094.47 4842.68 87.89 o 14 0 2 3719.63 3782.33 70.23 o 16 0 2 29.96 26.85 9.09 o 18 0 2 12.28 -2.86 10.16 o -23 1 2 7.55 15.62 13.65 o -21 1 2 11.29 4.46 8.28 o -19 1 2 90.59 74.73 7.31 o -17 1 2 144.76 161.98 7.66 o -15 1 2 14.20 16.12 3.57 o -13 1 2 3399.41 3369.34 37.67 o -11 1 2 1232.50 1292.97 13.58 o -9 1 2 34.64 37.99 5.97 o -7 1 2 4410.05 4417.49 45.45 o -5 1 2 383.42 336.21 5.25 o -3 1 2 17927.28 18391.59 306.85 o -1 1 2 2427.28 2410.17 32.60 o 1 1 2 7343.73 7700.99 102.78 o 3 1 2 8171.01 8904.22 83.63 o 5 1 2 12.13 32.95 2.72 o 7 1 2 354.39 375.97 5.54 o 9 1 2 0.36 6.01 2.70 o 11 1 2 314.40 266.00 8.18 o 13 1 2 0.02 1.65 4.12 o 15 1 2 256.00 257.22 9.23 o 17 1 2 4.41 8.10 7.02 o 19 1 2 0.74 1.28 7.66 o -22 2 2 453.22 449.22 17.31 o -20 2 2 659.88 638.71 18.31 o -18 2 2 925.38 940.79 15.51 o -16 2 2 1285.10 1361.23 19.12 o -14 2 2 682.27 717.83 10.65 o -12 2 2 3564.36 3364.65 39.92 o -10 2 2 1645.15 1754.19 17.91 o -8 2 2 4817.29 5093.87 49.70 o -6 2 2 15767.18 15914.29 161.86 o -4 2 2 20820.27 20998.69 246.86 o -2 2 2 20987.62 21093.51 241.01 o 0 2 2 1069.94 925.89 11.36 o 2 2 2 2408.84 2404.29 26.46 o 4 2 2 3357.91 3365.38 34.58 o 6 2 2 6834.51 6992.52 76.14 o 8 2 2 4029.09 3888.13 43.15 o 10 2 2 109.17 138.35 4.73 o 12 2 2 636.99 664.49 10.54 o 14 2 2 1023.15 995.73 14.81 o 16 2 2 2673.17 2676.44 43.99 o 18 2 2 1142.42 1133.27 23.16 o -21 3 2 75.62 87.49 11.46 o -19 3 2 245.99 249.83 12.57 o -17 3 2 2.35 5.95 5.28 o -15 3 2 226.56 237.52 6.57 o -13 3 2 643.98 590.03 9.30 o -11 3 2 275.56 281.71 7.97 o -9 3 2 200.07 203.25 5.28 o -7 3 2 22.75 32.51 3.44 o -5 3 2 376.50 373.76 5.17 o -3 3 2 175.21 238.02 3.41 o -1 3 2 1200.25 1509.70 17.17 o 1 3 2 41.51 56.76 5.27 o 3 3 2 60.62 65.09 2.31 o 5 3 2 130.97 142.84 4.24 o 7 3 2 111.47 99.24 3.60 o 9 3 2 9.29 11.83 2.97 o 11 3 2 580.67 507.76 8.87 o 13 3 2 14.43 7.30 4.48 o 15 3 2 1.54 -0.88 7.00 o 17 3 2 105.97 104.37 11.28 o 19 3 2 10.88 28.47 19.86 o -20 4 2 550.57 581.70 22.57 o -18 4 2 807.94 732.34 26.48 o -16 4 2 956.27 915.42 15.29 o -14 4 2 1835.93 1863.82 25.74 o -12 4 2 1166.19 1236.32 17.66 o -10 4 2 3024.36 3000.72 33.90 o -8 4 2 4531.35 4580.05 50.66 o -6 4 2 3740.17 3516.53 36.44 o -4 4 2 2043.17 1929.25 21.84 o -2 4 2 1531.75 1438.98 15.65 o 0 4 2 10198.80 10454.54 107.40 o 2 4 2 9094.21 9084.68 93.74 o 4 4 2 2370.62 2275.93 30.00 o 6 4 2 325.76 332.82 7.28 o 8 4 2 1509.61 1563.22 21.91 o 10 4 2 4505.42 4444.21 53.61 o 12 4 2 1654.30 1690.77 26.29 o 14 4 2 598.40 560.93 16.29 o 16 4 2 274.96 265.71 13.43 o 18 4 2 838.39 839.77 23.09 o -21 5 2 63.45 69.50 24.61 o -19 5 2 0.86 -8.99 10.15 o -17 5 2 24.41 29.14 9.23 o -15 5 2 0.99 12.16 6.81 o -13 5 2 92.22 66.28 8.17 o -11 5 2 111.39 102.83 7.84 o -9 5 2 292.07 267.73 7.52 o -7 5 2 103.57 125.22 7.95 o -5 5 2 3.40 5.23 3.00 o -3 5 2 224.53 286.47 5.96 o -1 5 2 81.67 61.77 4.08 o 1 5 2 32.52 34.56 4.41 o 3 5 2 22.98 26.18 3.67 o 5 5 2 87.72 94.53 4.39 o 7 5 2 131.54 124.97 4.90 o 9 5 2 47.60 46.38 6.74 o 11 5 2 87.22 92.72 6.09 o 13 5 2 16.49 8.84 7.50 o 15 5 2 6.16 5.17 8.44 o 17 5 2 63.24 66.24 12.39 o -18 6 2 1668.38 1742.87 108.80 o -16 6 2 1225.12 1268.03 37.10 o -14 6 2 508.24 509.92 20.16 o -12 6 2 1017.55 1019.16 20.65 o -10 6 2 2972.72 2930.86 48.67 o -8 6 2 2456.19 2330.84 35.42 o -6 6 2 257.45 254.26 8.13 o -4 6 2 312.27 335.07 7.47 o -2 6 2 2778.77 2759.84 37.05 o 0 6 2 3466.51 3446.30 45.78 o 2 6 2 1446.04 1438.92 22.40 o 4 6 2 1107.86 1119.01 16.81 o 6 6 2 2785.16 2779.25 37.38 o 8 6 2 3098.10 3182.54 46.95 o 10 6 2 1789.05 1832.03 29.24 o 12 6 2 732.35 759.70 20.63 o 14 6 2 418.46 453.45 16.68 o 16 6 2 609.47 657.08 36.67 o -17 7 2 96.55 88.22 16.45 o -15 7 2 89.66 105.28 15.43 o -13 7 2 2.11 7.79 10.11 o -11 7 2 0.10 5.70 6.60 o -9 7 2 253.64 263.64 10.30 o -7 7 2 262.18 280.53 10.61 o -5 7 2 0.11 6.97 4.55 o -3 7 2 151.19 142.38 7.79 o -1 7 2 249.88 242.84 8.12 o 1 7 2 0.00 -1.71 4.72 o 3 7 2 12.97 16.05 5.57 o 5 7 2 346.39 329.44 10.55 o 7 7 2 158.95 160.78 10.73 o 9 7 2 62.20 59.19 7.75 o 11 7 2 341.67 360.88 15.63 o 13 7 2 2.25 11.93 10.23 o 15 7 2 11.97 14.16 18.94 o -14 8 2 354.78 337.54 32.10 o -12 8 2 638.46 632.87 25.03 o -10 8 2 503.74 567.20 42.20 o -8 8 2 1268.83 1291.60 25.22 o -6 8 2 2342.23 2158.27 39.16 o -4 8 2 2170.86 2111.39 51.94 o -2 8 2 1787.51 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