#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008587.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_2008587_Fobs loop_ _publ_author_name 'Karanovi\'c, L.' 'Poleti, D.' 'Bogdanovi\'c, G. A.' 'Spasojevi\'c-de Bir\'e, A.' _publ_section_title ; Disodium hexaaquacobalt(II) bis[dihydrogen 1,2,4,5-benzenetetracarboxylate(2 --)] tetrahydrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 911 _journal_page_last 913 _journal_volume 55 _journal_year 1999 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _exptl_crystal_F_000 810.00 _[local]_cod_data_source_file na1397sup2.hkl _[local]_cod_data_source_block a3 #BEGIN Tags that were not found in dictionaries: _shelx_title Na2[Co(H2O)6](C10H4O8)2.4H2O _shelx_refln_list_code 4 _shelx_f_calc_maximum 389.59 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 7228.87 7184.12 118.85 o 4 0 0 7241.15 6371.30 72.89 o 6 0 0 3092.12 2799.04 78.50 o 8 0 0 7.54 17.55 7.45 o 1 1 0 2209.08 2155.77 96.98 o 3 1 0 11730.84 10511.71 121.07 o 5 1 0 13.09 12.30 6.15 o 7 1 0 302.99 286.34 16.54 o 9 1 0 38.39 49.65 22.42 o 0 2 0 23.21 43.21 3.22 o 2 2 0 3088.46 3125.22 156.67 o 4 2 0 1903.80 1846.89 46.58 o 6 2 0 1513.71 1370.33 42.97 o 8 2 0 5.18 7.80 12.99 o 1 3 0 1279.14 1325.31 65.01 o 3 3 0 10729.01 9981.00 274.44 o 5 3 0 18.66 15.71 6.72 o 7 3 0 312.79 292.61 18.50 o 9 3 0 38.48 60.13 18.25 o 0 4 0 1906.48 2142.87 37.26 o 2 4 0 1820.73 2002.61 97.24 o 4 4 0 158.42 167.83 9.57 o 6 4 0 4.53 6.43 11.53 o 8 4 0 121.92 128.04 9.25 o 1 5 0 1245.08 1354.64 42.19 o 3 5 0 10579.23 10053.99 414.27 o 5 5 0 6.37 13.84 10.54 o 7 5 0 355.73 346.80 21.72 o 9 5 0 56.92 60.30 8.49 o 0 6 0 37923.82 44424.39 199.95 o 2 6 0 2163.68 2373.59 119.53 o 4 6 0 2780.26 2576.79 103.72 o 6 6 0 835.34 807.87 34.55 o 8 6 0 2.55 7.50 13.53 o 1 7 0 1426.01 1501.41 65.76 o 3 7 0 11110.98 10691.48 393.31 o 5 7 0 18.44 26.87 5.80 o 7 7 0 357.54 445.05 23.66 o 9 7 0 58.34 75.10 14.44 o 0 8 0 4906.89 5069.05 78.30 o 2 8 0 1435.51 1447.06 86.53 o 4 8 0 288.64 232.05 13.42 o 6 8 0 598.25 505.80 25.33 o 8 8 0 5.27 4.92 14.28 o 1 9 0 913.06 1002.88 27.39 o 3 9 0 5321.32 5154.56 320.56 o 5 9 0 81.20 78.55 9.41 o 7 9 0 213.41 202.67 11.36 o 0 10 0 73554.84 89356.80 360.44 o 2 10 0 17.87 26.21 4.12 o 4 10 0 1956.02 1888.33 185.07 o 6 10 0 1420.43 1430.85 179.03 o 8 10 0 55.57 73.90 7.85 o 1 11 0 971.95 1031.55 31.02 o 3 11 0 3799.51 3541.07 234.41 o 5 11 0 1.76 7.37 11.99 o 7 11 0 212.56 223.96 12.13 o 0 12 0 6473.28 6645.59 108.29 o 2 12 0 69.89 61.95 5.42 o 4 12 0 2903.47 2797.79 111.17 o 6 12 0 1343.29 1344.11 55.00 o 8 12 0 0.61 0.00 15.00 o 1 13 0 314.63 301.60 17.32 o 3 13 0 2617.04 2402.54 53.24 o 5 13 0 202.14 236.47 12.91 o 7 13 0 138.82 150.53 10.36 o 0 14 0 5.51 20.59 5.82 o 2 14 0 1830.09 1881.92 129.80 o 4 14 0 346.53 376.10 33.07 o 6 14 0 60.08 58.54 19.40 o 1 15 0 433.91 434.24 21.41 o 3 15 0 2012.64 1868.61 49.48 o 5 15 0 35.61 44.51 21.65 o 7 15 0 109.93 142.39 10.36 o 0 16 0 3284.62 3886.42 94.49 o 2 16 0 107.83 115.20 7.05 o 4 16 0 1289.65 1136.77 54.08 o 6 16 0 555.58 529.49 85.71 o 1 17 0 120.36 123.25 11.11 o 3 17 0 4326.72 4158.00 197.61 o 5 17 0 5.17 14.44 9.88 o 7 17 0 323.41 353.83 18.40 o 0 18 0 7300.82 7637.27 139.63 o 2 18 0 14.49 27.46 8.69 o 4 18 0 145.51 138.91 8.43 o 6 18 0 181.49 198.83 10.57 o 1 19 0 729.55 642.51 32.59 o 3 19 0 668.64 596.95 38.93 o 5 19 0 125.70 135.08 20.22 o 0 20 0 3107.46 3348.34 100.53 o 2 20 0 52.46 54.88 6.88 o 4 20 0 376.29 365.15 33.16 o 6 20 0 414.99 461.90 26.59 o 1 21 0 121.40 123.37 8.20 o 3 21 0 354.12 321.21 16.81 o 5 21 0 18.00 11.80 14.51 o 0 22 0 1134.73 1186.73 63.14 o 2 22 0 588.38 542.51 28.87 o 4 22 0 430.29 419.89 38.89 o 1 23 0 55.75 58.02 9.21 o 3 23 0 979.20 929.15 53.61 o 0 24 0 210.71 243.69 22.09 o 2 24 0 22.17 15.53 10.78 o 4 24 0 1.52 3.79 8.78 o 1 25 0 125.15 127.48 9.27 o 3 25 0 250.45 219.43 17.57 o 0 26 0 391.89 392.58 28.92 o -8 0 1 329.85 388.96 31.88 o -6 0 1 1.70 0.00 16.97 o -4 0 1 12311.57 10847.56 132.40 o -2 0 1 4125.35 4056.08 59.57 o 0 0 1 3.92 0.00 8.11 o 2 0 1 27603.21 26039.91 160.14 o 4 0 1 1389.31 1275.49 48.98 o 6 0 1 1647.15 1859.29 68.12 o 8 0 1 16.21 13.32 9.57 o -9 1 1 1.42 0.00 9.57 o -7 1 1 280.75 290.11 23.32 o -5 1 1 256.95 248.62 20.72 o -3 1 1 25.68 19.58 5.29 o -1 1 1 7943.73 8900.72 67.28 o 1 1 1 2123.31 2242.47 38.40 o 3 1 1 2637.03 2499.21 59.79 o 5 1 1 959.09 775.37 43.43 o 7 1 1 236.22 239.59 18.17 o 9 1 1 33.02 3.22 26.76 o -8 2 1 125.77 145.50 15.39 o -6 2 1 190.93 187.03 17.02 o -4 2 1 6446.88 5172.27 92.28 o -2 2 1 10997.73 10883.89 99.16 o 0 2 1 12064.80 13170.86 76.41 o 2 2 1 24244.51 24186.14 156.96 o 4 2 1 43.20 42.02 6.48 o 6 2 1 1046.03 1075.18 56.83 o 8 2 1 729.38 677.71 52.60 o -9 3 1 0.38 0.00 15.43 o -7 3 1 365.32 336.45 28.13 o -5 3 1 186.82 155.59 11.68 o -3 3 1 29.16 32.71 4.76 o -1 3 1 8875.21 10197.59 82.32 o 1 3 1 1788.71 1973.92 39.06 o 3 3 1 2047.62 1918.15 52.69 o 5 3 1 972.46 918.00 46.78 o 7 3 1 206.66 204.84 18.17 o 9 3 1 69.40 97.66 12.35 o -8 4 1 3.17 5.82 16.45 o -6 4 1 848.01 666.73 46.78 o -4 4 1 85.51 85.71 7.41 o -2 4 1 3.11 4.76 12.21 o 0 4 1 24.10 36.77 4.72 o 2 4 1 862.81 964.25 34.83 o 4 4 1 7568.27 7500.50 118.34 o 6 4 1 4.02 18.78 8.07 o 8 4 1 7.55 23.02 8.02 o -9 5 1 1.15 16.45 18.08 o -7 5 1 527.14 486.62 38.27 o -5 5 1 295.07 262.73 20.72 o -3 5 1 3.55 2.65 5.29 o -1 5 1 10276.55 12348.48 105.02 o 1 5 1 924.55 1000.01 33.16 o 3 5 1 2390.28 2322.23 59.17 o 5 5 1 1369.70 1306.88 55.99 o 7 5 1 134.44 148.45 12.35 o 9 5 1 70.29 95.01 11.82 o -8 6 1 17.69 16.49 8.51 o -6 6 1 417.26 374.68 27.64 o -4 6 1 25.31 22.22 6.35 o -2 6 1 297.52 295.71 22.84 o 0 6 1 138.24 149.60 11.60 o 2 6 1 736.94 1053.23 39.55 o 4 6 1 38.19 7.41 15.87 o 6 6 1 87.20 100.83 10.67 o 8 6 1 0.85 6.44 19.27 o -9 7 1 0.96 7.98 9.04 o -7 7 1 306.50 266.88 21.78 o -5 7 1 187.76 142.32 11.15 o -3 7 1 60.75 57.32 6.88 o -1 7 1 6736.06 7927.16 95.50 o 1 7 1 1196.18 1285.85 39.99 o 3 7 1 1618.64 1554.09 51.67 o 5 7 1 870.32 851.12 45.68 o 7 7 1 198.10 249.20 19.22 o -8 8 1 202.94 228.43 20.19 o -6 8 1 38.66 34.04 7.98 o -4 8 1 8419.59 7444.33 122.88 o -2 8 1 1938.32 2021.41 54.54 o 0 8 1 1084.48 927.66 36.46 o 2 8 1 25775.30 26619.21 198.54 o 4 8 1 12.15 0.00 19.00 o 6 8 1 1248.88 1296.96 62.21 o 8 8 1 335.32 406.12 27.20 o -7 9 1 246.16 278.43 15.96 o -5 9 1 329.13 273.54 20.19 o -3 9 1 12.12 12.21 5.82 o -1 9 1 9776.65 11540.88 127.11 o 1 9 1 614.95 615.81 32.14 o 3 9 1 1717.59 1684.95 59.13 o 5 9 1 785.73 721.76 45.02 o 7 9 1 206.25 208.77 18.12 o -8 10 1 57.94 25.53 29.80 o -6 10 1 291.96 236.81 17.55 o -4 10 1 3504.20 3386.61 87.12 o -2 10 1 231.76 190.82 15.87 o 0 10 1 1921.38 1847.38 53.48 o 2 10 1 5706.26 5825.20 101.19 o 4 10 1 2907.47 2913.66 81.88 o 6 10 1 364.46 427.45 30.82 o 8 10 1 75.52 59.70 11.73 o -7 11 1 207.47 259.52 21.30 o -5 11 1 201.28 209.87 16.53 o -3 11 1 63.24 68.34 7.94 o -1 11 1 1575.50 1603.52 52.29 o 1 11 1 820.46 917.56 40.17 o 3 11 1 1149.84 1212.79 50.66 o 5 11 1 458.44 411.05 33.33 o 7 11 1 135.23 144.13 12.79 o -8 12 1 118.51 153.92 14.37 o -6 12 1 543.30 516.87 36.82 o -4 12 1 2440.49 2382.72 75.97 o -2 12 1 1113.74 1129.86 48.06 o 0 12 1 1715.78 1894.60 57.71 o 2 12 1 3609.59 3586.70 85.45 o 4 12 1 134.53 135.84 11.11 o 6 12 1 668.12 707.82 49.91 o 8 12 1 138.22 158.06 14.37 o -7 13 1 69.71 3.22 29.36 o -5 13 1 4.84 12.26 17.06 o -3 13 1 129.68 132.05 11.64 o -1 13 1 1617.25 1883.14 60.18 o 1 13 1 804.14 705.14 41.84 o 3 13 1 134.40 122.48 10.05 o 5 13 1 156.68 147.61 12.70 o 7 13 1 154.16 159.39 13.80 o -8 14 1 35.36 40.56 12.26 o -6 14 1 672.52 665.37 50.79 o -4 14 1 271.90 275.17 22.79 o -2 14 1 100.42 83.42 9.52 o 0 14 1 18.12 0.00 14.77 o 2 14 1 475.17 436.98 29.67 o 4 14 1 2844.10 2845.23 88.36 o 6 14 1 88.50 104.54 11.68 o -7 15 1 385.37 407.39 32.67 o -5 15 1 370.21 332.93 31.97 o -3 15 1 11.65 8.95 19.00 o -1 15 1 3675.81 4131.70 95.46 o 1 15 1 40.41 37.56 7.41 o 3 15 1 1272.43 1352.07 60.36 o 5 15 1 848.53 923.87 54.05 o 7 15 1 46.88 63.27 10.10 o -6 16 1 77.22 68.96 10.67 o -4 16 1 96.98 87.78 10.05 o -2 16 1 277.78 258.94 20.59 o 0 16 1 713.38 700.64 41.67 o 2 16 1 663.15 591.65 42.90 o 4 16 1 64.35 71.51 10.05 o 6 16 1 41.05 32.41 10.63 o -7 17 1 91.36 107.58 12.83 o -5 17 1 33.89 57.36 9.04 o -3 17 1 16.53 17.42 7.89 o -1 17 1 3062.99 3238.52 90.65 o 1 17 1 113.28 121.29 10.54 o 3 17 1 347.46 344.04 27.56 o 5 17 1 212.72 228.87 18.08 o 7 17 1 78.99 97.97 13.84 o -6 18 1 108.09 131.61 11.73 o -4 18 1 3837.71 3623.73 107.84 o -2 18 1 80.30 56.35 10.01 o 0 18 1 82.31 61.15 8.95 o 2 18 1 7561.65 7148.00 141.13 o 4 18 1 116.23 122.75 12.21 o 6 18 1 963.92 980.92 69.71 o -5 19 1 131.72 141.62 12.21 o -3 19 1 79.20 71.69 10.54 o -1 19 1 769.71 800.55 50.04 o 1 19 1 375.69 349.86 25.84 o 3 19 1 427.96 416.34 34.43 o 5 19 1 288.65 309.78 23.99 o -6 20 1 57.92 95.23 11.68 o -4 20 1 776.77 819.02 53.88 o -2 20 1 722.56 618.59 45.81 o 0 20 1 1160.99 1017.43 55.33 o 2 20 1 1171.39 1250.71 62.21 o 4 20 1 498.59 506.38 40.39 o -5 21 1 59.09 66.27 11.15 o -3 21 1 153.99 129.63 12.12 o -1 21 1 397.78 422.60 34.74 o 1 21 1 442.11 449.90 34.79 o 3 21 1 267.55 269.30 19.53 o 5 21 1 116.56 133.28 14.42 o -4 22 1 15.64 0.00 21.65 o -2 22 1 155.42 141.04 12.65 o 0 22 1 274.19 303.25 25.79 o 2 22 1 6.25 14.24 8.42 o 4 22 1 357.53 396.11 34.43 o -3 23 1 3.30 13.71 7.89 o -1 23 1 325.26 378.21 26.81 o 1 23 1 3.60 0.00 23.19 o 3 23 1 44.26 19.53 24.82 o -4 24 1 372.80 347.87 22.71 o -2 24 1 5.85 0.00 24.21 o 0 24 1 8.55 0.00 21.56 o 2 24 1 625.96 574.72 45.32 o -3 25 1 1.81 0.00 22.13 o -1 25 1 533.22 495.00 37.87 o 1 25 1 5.77 0.00 20.55 o -2 26 1 81.83 122.09 13.67 o 0 26 1 177.48 214.68 17.90 o -8 0 2 346.61 308.10 25.48 o -6 0 2 794.70 778.02 46.21 o -4 0 2 124.94 117.37 8.47 o -2 0 2 151779.05 184673.27 1586.85 o 0 0 2 4142.83 4863.24 55.99 o 2 0 2 9641.82 9166.98 103.26 o 4 0 2 7907.96 7484.54 119.22 o 6 0 2 36.07 43.25 8.55 o 8 0 2 2129.25 2078.63 93.52 o -9 1 2 15.75 32.94 10.63 o -7 1 2 107.99 92.50 11.68 o -5 1 2 136.18 123.10 9.04 o -3 1 2 551.11 509.64 28.00 o -1 1 2 918.62 984.76 27.47 o 1 1 2 8.25 27.91 5.38 o 3 1 2 1455.15 1291.49 45.72 o 5 1 2 312.37 304.49 22.00 o 7 1 2 221.13 198.58 17.68 o -8 2 2 267.27 223.76 19.14 o -6 2 2 159.14 186.50 15.96 o -4 2 2 1512.82 1354.01 49.25 o -2 2 2 19230.48 21035.76 142.10 o 0 2 2 7412.01 7993.87 74.51 o 2 2 2 2989.89 3393.58 63.71 o 4 2 2 837.30 757.73 39.73 o 6 2 2 312.45 350.74 26.72 o 8 2 2 98.83 86.28 11.77 o -9 3 2 23.43 0.00 25.00 o -7 3 2 80.53 74.91 10.10 o -5 3 2 304.22 261.01 19.62 o -3 3 2 120.88 94.57 8.51 o -1 3 2 892.97 954.20 30.55 o 1 3 2 22.95 20.06 4.76 o 3 3 2 1700.91 1545.14 50.79 o 5 3 2 234.61 248.80 20.41 o 7 3 2 213.09 189.46 14.95 o -8 4 2 26.07 20.72 21.78 o -6 4 2 115.66 83.95 9.57 o -4 4 2 1270.89 1180.34 46.82 o -2 4 2 9819.50 10955.50 109.17 o 0 4 2 6586.42 7804.37 82.18 o 2 4 2 4225.32 4513.52 76.10 o 4 4 2 371.85 353.87 24.56 o 6 4 2 827.30 801.91 48.81 o 8 4 2 3.70 12.83 20.28 o -9 5 2 27.23 34.57 10.63 o -7 5 2 30.59 31.39 8.51 o -5 5 2 472.77 365.68 26.01 o -3 5 2 164.07 148.76 11.15 o -1 5 2 885.23 975.63 33.16 o 1 5 2 118.40 130.73 10.54 o 3 5 2 624.68 639.09 34.96 o 5 5 2 336.18 365.24 28.31 o 7 5 2 241.65 221.11 20.33 o -8 6 2 175.06 181.17 17.02 o -6 6 2 419.55 372.96 28.22 o -4 6 2 144.19 151.58 12.21 o -2 6 2 785.14 828.76 33.82 o 0 6 2 460.15 475.07 25.26 o 2 6 2 1885.75 1865.37 53.26 o 4 6 2 536.28 570.40 36.64 o 6 6 2 17.89 20.85 8.02 o 8 6 2 163.71 181.43 15.52 o -9 7 2 25.59 0.00 27.12 o -7 7 2 104.50 86.28 11.20 o -5 7 2 501.63 452.10 32.49 o -3 7 2 454.49 416.48 28.13 o -1 7 2 670.84 686.97 30.03 o 1 7 2 1752.32 2079.69 52.64 o 3 7 2 646.72 665.89 35.89 o 5 7 2 401.81 431.33 32.98 o 7 7 2 294.04 263.62 22.40 o -8 8 2 65.72 70.32 9.57 o -6 8 2 7.94 0.00 18.12 o -4 8 2 851.50 809.63 41.44 o -2 8 2 911.43 1367.77 46.12 o 0 8 2 2009.33 2096.84 53.17 o 2 8 2 358.76 306.56 22.66 o 4 8 2 175.74 141.84 12.70 o 6 8 2 228.25 235.93 20.77 o 8 8 2 9.79 18.65 9.61 o -9 9 2 10.70 0.00 23.41 o -7 9 2 88.50 93.29 11.20 o -5 9 2 123.84 120.41 11.73 o -3 9 2 180.03 157.71 9.52 o -1 9 2 609.60 601.61 31.13 o 1 9 2 212.23 235.31 17.90 o 3 9 2 1075.44 1137.70 47.97 o 5 9 2 170.21 178.35 14.86 o 7 9 2 121.44 123.67 11.73 o -8 10 2 126.91 118.38 13.84 o -6 10 2 231.25 194.04 14.42 o -4 10 2 143.53 129.32 10.05 o -2 10 2 18199.57 21137.70 189.81 o 0 10 2 168.81 185.40 15.26 o 2 10 2 1187.98 1093.61 47.44 o 4 10 2 3473.87 3351.74 90.30 o 6 10 2 150.42 136.50 14.86 o 8 10 2 443.64 507.79 34.65 o -7 11 2 15.74 14.42 9.61 o -5 11 2 101.52 97.97 10.63 o -3 11 2 374.28 381.65 29.58 o -1 11 2 465.65 492.49 31.79 o 1 11 2 242.83 226.54 18.43 o 3 11 2 217.26 214.68 21.12 o 5 11 2 168.61 175.35 12.17 o 7 11 2 146.42 165.47 13.32 o -8 12 2 388.25 383.50 25.66 o -6 12 2 483.76 489.62 36.90 o -4 12 2 82.10 74.60 8.99 o -2 12 2 98.69 68.21 7.41 o 0 12 2 294.72 335.92 24.82 o 2 12 2 3829.29 3900.44 89.68 o 4 12 2 1130.09 1178.05 56.48 o 6 12 2 85.25 81.26 11.15 o -7 13 2 156.31 137.03 13.93 o -5 13 2 102.32 94.44 10.10 o -3 13 2 61.48 56.52 8.47 o -1 13 2 165.22 139.28 9.52 o 1 13 2 162.91 164.50 12.65 o 3 13 2 1051.76 1009.62 52.29 o 5 13 2 48.03 59.30 9.52 o 7 13 2 103.45 115.34 12.21 o -8 14 2 78.21 88.45 11.77 o -6 14 2 318.30 316.96 27.73 o -4 14 2 936.17 908.57 50.79 o -2 14 2 1868.83 2086.22 68.60 o 0 14 2 2680.26 2586.86 73.54 o 2 14 2 1609.92 1566.35 61.73 o 4 14 2 543.22 606.46 41.75 o 6 14 2 501.26 603.95 42.99 o -7 15 2 2.30 6.44 18.17 o -5 15 2 133.29 114.99 12.70 o -3 15 2 79.39 81.30 8.47 o -1 15 2 383.77 384.03 28.00 o 1 15 2 114.57 137.65 9.52 o 3 15 2 14.79 19.58 7.41 o 5 15 2 71.69 82.05 11.64 o 7 15 2 139.79 157.84 15.43 o -6 16 2 339.04 316.66 20.77 o -4 16 2 9.62 0.00 19.53 o -2 16 2 31.27 48.54 8.42 o 0 16 2 15.58 17.99 7.41 o 2 16 2 627.17 672.07 44.44 o 4 16 2 796.33 822.50 51.85 o 6 16 2 4.19 18.61 8.51 o -7 17 2 44.80 48.50 10.67 o -5 17 2 563.82 592.84 46.07 o -3 17 2 35.65 43.25 8.95 o -1 17 2 40.11 36.90 8.95 o 1 17 2 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