#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213485.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_2213485_Fobs loop_ _publ_author_name 'Liu, Yan-Cheng' 'Yuan, Tao' 'Chen, Zhen-Feng' 'Liang, Hong' 'Zhang, Yong' _publ_section_title ; Hexaaquacobalt(II) bis(5-benzoyl-2-methoxy-4-oxidobenzenesulfonato-\k^2^O,O')bis(pyridine-\kN)cobaltate(II) tetrahydrate ; _journal_coeditor_code NG2246 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1397 _journal_page_last m1398 _journal_volume 63 _journal_year 2007 _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 111.514 _cell_angle_gamma 90.000 _cell_length_a 20.3727 _cell_length_b 7.1181 _cell_length_c 17.4968 _exptl_crystal_F_000 1108.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file ng2246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _w050426a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.69 _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 3 0 0 378.97 475.73 28.34 o 4 0 0 1209.55 1039.03 33.43 o 5 0 0 19162.69 19844.87 343.20 o 6 0 0 13363.17 13177.87 335.82 o 7 0 0 2872.22 2712.53 104.77 o 8 0 0 509.07 398.29 33.41 o 9 0 0 16024.37 17446.91 313.92 o 10 0 0 1090.51 884.74 44.44 o 11 0 0 1266.47 1270.84 60.76 o 12 0 0 4043.66 4432.38 110.02 o 13 0 0 2903.79 3128.44 101.91 o 14 0 0 2836.66 2934.06 85.78 o 15 0 0 585.61 526.54 49.22 o 16 0 0 10424.67 11244.76 276.06 o 17 0 0 941.75 1055.82 76.58 o 18 0 0 372.86 392.14 67.04 o 19 0 0 525.24 517.05 71.18 o 20 0 0 71.85 77.21 26.67 o 21 0 0 800.83 1046.20 210.35 o 22 0 0 102.39 112.32 35.15 o 1 1 0 26.84 37.38 5.71 o 2 1 0 3499.10 3177.31 45.38 o 3 1 0 5881.61 5464.04 75.25 o 4 1 0 1614.84 1738.09 37.38 o 5 1 0 5132.85 4939.81 71.75 o 6 1 0 2690.25 2887.21 50.28 o 7 1 0 0.17 -9.88 15.31 o 8 1 0 17.15 26.77 13.34 o 9 1 0 1502.85 1627.84 36.93 o 10 1 0 202.62 217.52 23.10 o 11 1 0 392.52 374.08 26.26 o 12 1 0 41.28 70.52 14.70 o 13 1 0 4.02 43.99 17.50 o 14 1 0 75.54 65.96 15.59 o 15 1 0 1.51 25.18 11.28 o 16 1 0 36.78 33.77 25.30 o 17 1 0 27.59 36.81 19.59 o 18 1 0 4.34 -11.41 20.14 o 19 1 0 717.39 710.19 56.11 o 20 1 0 55.98 57.51 21.36 o 21 1 0 36.09 20.33 31.37 o 22 1 0 80.48 56.65 24.94 o 0 2 0 3882.96 3575.20 85.92 o 1 2 0 64.54 78.03 11.46 o 2 2 0 2808.14 2575.08 45.47 o 3 2 0 1108.53 1073.10 30.80 o 4 2 0 7935.25 7779.37 98.77 o 5 2 0 290.85 246.85 21.13 o 6 2 0 16600.38 16009.99 202.36 o 7 2 0 688.09 558.20 26.18 o 8 2 0 21879.45 21564.80 253.16 o 9 2 0 2499.84 2508.27 46.80 o 10 2 0 1360.43 1201.30 38.13 o 11 2 0 706.13 614.49 28.19 o 12 2 0 25.18 49.53 13.36 o 13 2 0 1056.67 1052.57 38.77 o 14 2 0 530.34 460.99 32.95 o 15 2 0 0.95 -0.77 17.81 o 16 2 0 1893.59 1877.07 72.39 o 17 2 0 4.62 3.50 28.08 o 18 2 0 4343.60 4641.20 124.00 o 19 2 0 606.47 598.41 60.49 o 20 2 0 916.08 923.44 98.67 o 21 2 0 456.59 367.94 55.46 o 22 2 0 655.30 723.86 97.04 o 1 3 0 574.92 506.16 23.82 o 2 3 0 80.37 86.76 12.21 o 3 3 0 589.84 645.36 35.32 o 4 3 0 1445.85 1433.82 32.28 o 5 3 0 585.77 675.62 24.81 o 6 3 0 521.93 562.80 27.79 o 7 3 0 1.71 27.77 14.25 o 8 3 0 49.30 48.53 41.21 o 9 3 0 266.06 302.22 25.62 o 10 3 0 1096.82 1123.99 46.20 o 11 3 0 166.13 197.04 21.91 o 12 3 0 52.43 63.38 12.45 o 13 3 0 32.00 68.97 13.74 o 14 3 0 101.52 73.11 14.82 o 15 3 0 755.55 777.86 39.81 o 16 3 0 303.27 289.78 34.48 o 17 3 0 257.50 263.69 34.99 o 18 3 0 99.18 107.75 25.97 o 19 3 0 22.95 -0.92 29.72 o 20 3 0 121.44 90.04 25.00 o 21 3 0 92.19 50.61 24.30 o 0 4 0 11827.49 12087.88 228.36 o 1 4 0 6216.11 6550.19 136.04 o 2 4 0 1546.93 1321.74 37.11 o 3 4 0 3.74 11.92 22.13 o 4 4 0 994.08 960.13 35.93 o 5 4 0 2013.53 2053.10 47.21 o 6 4 0 4255.20 4130.60 115.68 o 7 4 0 560.34 539.31 28.29 o 8 4 0 9238.69 9322.11 185.25 o 9 4 0 752.96 765.29 49.27 o 10 4 0 2748.61 2813.57 86.35 o 11 4 0 2296.08 2231.83 64.51 o 12 4 0 9.93 25.82 17.86 o 13 4 0 1041.03 1002.65 52.31 o 14 4 0 58.60 53.69 16.08 o 15 4 0 317.01 283.86 57.26 o 16 4 0 2510.53 2568.05 97.82 o 17 4 0 197.11 164.63 33.78 o 18 4 0 4283.45 4300.70 204.88 o 19 4 0 40.49 25.70 26.34 o 20 4 0 220.95 143.11 34.79 o 1 5 0 9.96 32.21 16.54 o 2 5 0 26.74 35.07 16.24 o 3 5 0 46.51 57.40 17.91 o 4 5 0 135.55 149.72 18.53 o 5 5 0 558.23 546.33 38.07 o 6 5 0 24.22 39.44 13.00 o 7 5 0 29.95 19.10 22.28 o 8 5 0 3.89 50.55 22.93 o 9 5 0 69.93 52.72 20.14 o 10 5 0 2.94 35.34 20.64 o 11 5 0 45.19 25.67 24.86 o 12 5 0 431.20 384.03 38.03 o 13 5 0 17.05 -4.34 28.15 o 14 5 0 54.27 48.32 36.98 o 15 5 0 17.77 30.25 21.59 o 16 5 0 352.92 350.25 53.12 o 17 5 0 10.90 63.82 25.63 o 18 5 0 58.14 85.58 29.13 o 0 6 0 14743.83 14724.35 346.54 o 1 6 0 604.88 548.37 47.36 o 2 6 0 5908.16 6075.09 113.27 o 3 6 0 493.55 560.14 47.62 o 4 6 0 105.01 112.27 19.18 o 5 6 0 92.30 114.86 46.33 o 6 6 0 1194.60 1234.39 51.61 o 7 6 0 227.95 186.45 24.81 o 8 6 0 1775.36 1846.71 66.98 o 9 6 0 1244.91 1317.85 62.07 o 10 6 0 1835.96 1891.62 80.37 o 11 6 0 92.35 45.47 30.44 o 12 6 0 56.81 56.47 21.54 o 13 6 0 582.49 582.44 62.74 o 14 6 0 1195.00 1177.01 76.55 o 15 6 0 65.42 76.42 22.44 o 16 6 0 574.55 756.41 63.92 o 1 7 0 208.99 164.90 20.82 o 2 7 0 14.64 42.15 14.86 o 3 7 0 650.62 537.14 58.26 o 4 7 0 990.30 1036.24 71.04 o 5 7 0 443.91 460.31 55.73 o 6 7 0 643.41 606.17 68.23 o 7 7 0 115.70 78.04 29.56 o 8 7 0 298.14 310.22 49.21 o 9 7 0 73.83 67.09 19.19 o 10 7 0 52.21 -30.31 30.31 o 11 7 0 31.48 87.49 43.88 o 12 7 0 115.48 70.59 35.10 o 13 7 0 45.22 101.64 30.75 o 0 8 0 1977.87 2021.12 205.14 o 1 8 0 216.97 141.73 34.61 o 2 8 0 633.11 495.13 58.87 o 3 8 0 64.27 37.22 25.34 o 4 8 0 101.89 49.32 35.02 o 5 8 0 299.72 196.37 37.98 o 6 8 0 1319.18 1437.56 84.55 o 7 8 0 73.34 60.77 27.49 o 8 8 0 1593.97 1885.49 99.72 o -23 1 1 153.42 97.13 49.10 o -22 1 1 10.88 72.79 29.44 o -21 1 1 1911.35 2066.21 103.91 o -20 1 1 659.80 667.94 74.03 o -19 1 1 1797.32 1878.58 67.40 o -18 1 1 27.97 33.37 15.22 o -17 1 1 1390.18 1290.26 62.61 o -16 1 1 1446.72 1475.43 52.08 o -15 1 1 2414.65 2526.12 55.59 o -14 1 1 9.26 66.56 17.94 o -13 1 1 7173.03 7259.90 139.93 o -12 1 1 189.41 181.01 22.72 o -11 1 1 8484.77 8753.21 127.83 o -10 1 1 2.33 18.00 12.91 o -9 1 1 31.37 75.34 16.52 o -8 1 1 9055.26 8676.23 126.41 o -7 1 1 190.96 167.19 18.33 o -6 1 1 47.48 64.56 14.98 o -5 1 1 16778.47 16261.82 173.96 o -4 1 1 2313.53 2263.47 37.68 o -3 1 1 32333.63 31312.32 317.81 o -2 1 1 4110.68 3669.42 72.89 o -1 1 1 9206.91 9131.07 121.95 o 0 1 1 11915.33 12091.81 134.27 o 1 1 1 7872.51 7283.80 97.13 o 2 1 1 42.72 43.89 10.86 o 3 1 1 9176.96 8586.90 123.36 o 4 1 1 21338.62 20738.15 216.67 o 5 1 1 24671.95 23651.97 257.71 o 6 1 1 6892.43 6769.26 93.52 o 7 1 1 3320.14 3327.45 60.11 o 8 1 1 1992.24 1893.57 44.81 o 9 1 1 48.42 31.92 11.44 o 10 1 1 813.32 791.77 35.28 o 11 1 1 2209.60 2265.56 56.36 o 12 1 1 34.12 43.80 11.92 o 13 1 1 10010.25 10350.74 145.30 o 14 1 1 24.26 54.27 21.69 o 15 1 1 1785.81 1762.90 51.23 o 16 1 1 1145.78 1109.08 54.67 o 17 1 1 127.09 38.24 27.65 o 18 1 1 73.27 68.80 23.15 o 19 1 1 287.13 233.32 33.37 o 20 1 1 99.79 71.63 32.19 o 21 1 1 3593.85 3923.26 181.14 o 22 1 1 273.74 333.53 61.56 o -22 2 1 60.86 76.66 37.97 o -21 2 1 75.88 31.85 33.89 o -20 2 1 10.19 5.77 21.47 o -19 2 1 428.42 393.58 55.65 o -18 2 1 21.93 39.95 22.19 o -17 2 1 7.40 -19.73 28.03 o -16 2 1 77.84 78.23 15.37 o -15 2 1 2058.14 2046.36 62.86 o -14 2 1 431.22 488.26 41.00 o -13 2 1 1434.02 1594.08 44.93 o -12 2 1 6.61 40.94 14.61 o -11 2 1 306.30 295.13 31.10 o -10 2 1 600.73 629.24 29.69 o -9 2 1 354.55 351.31 20.95 o -8 2 1 905.10 898.72 28.20 o -7 2 1 3383.34 3469.22 59.83 o -6 2 1 1.91 5.91 9.81 o -5 2 1 139.32 150.89 17.06 o -4 2 1 1215.76 1202.98 35.32 o -3 2 1 73.22 31.49 30.54 o -2 2 1 347.09 317.43 55.31 o -1 2 1 80.94 100.62 13.54 o 0 2 1 111.31 121.92 21.42 o 1 2 1 3438.91 3552.22 96.04 o 2 2 1 1134.56 1099.36 33.53 o 3 2 1 13.55 26.98 15.71 o 4 2 1 107.49 106.86 18.84 o 5 2 1 94.30 61.36 18.78 o 6 2 1 607.37 657.18 31.93 o 7 2 1 1337.38 1361.02 29.45 o 8 2 1 673.84 713.41 27.09 o 9 2 1 104.85 62.73 14.30 o 10 2 1 26.51 33.79 12.56 o 11 2 1 223.55 230.76 23.21 o 12 2 1 582.90 544.97 37.72 o 13 2 1 448.67 450.24 29.96 o 14 2 1 34.36 29.53 22.86 o 15 2 1 255.87 281.60 33.98 o 16 2 1 51.35 37.72 19.63 o 17 2 1 24.06 32.16 15.10 o 18 2 1 20.41 45.90 12.88 o 19 2 1 241.72 206.37 41.14 o 20 2 1 1.46 17.85 27.60 o 21 2 1 81.65 112.89 33.95 o -21 3 1 1456.68 1585.99 98.11 o -20 3 1 436.71 396.50 47.42 o -19 3 1 2930.59 3286.89 159.68 o -18 3 1 17.22 81.52 76.41 o -17 3 1 2344.22 2423.85 99.64 o -16 3 1 568.71 534.48 38.77 o -15 3 1 1218.94 1102.96 49.74 o -14 3 1 88.93 52.70 11.96 o -13 3 1 3128.68 3098.54 61.05 o -12 3 1 8.23 44.54 19.23 o -11 3 1 7937.64 7982.87 152.62 o -10 3 1 361.76 399.24 27.32 o -9 3 1 2807.05 2653.31 66.57 o -8 3 1 327.23 271.40 26.21 o -7 3 1 5233.21 5448.23 77.16 o -6 3 1 5613.49 6095.32 86.11 o -5 3 1 16245.04 16672.76 212.40 o -4 3 1 279.27 238.57 22.90 o -3 3 1 8864.48 8441.60 152.57 o -2 3 1 2954.18 2810.86 48.86 o -1 3 1 469.69 463.85 24.16 o 0 3 1 416.29 524.42 23.48 o 1 3 1 407.75 417.75 25.09 o 2 3 1 755.36 929.59 26.10 o 3 3 1 18202.50 19054.41 288.60 o 4 3 1 1520.93 1377.90 34.59 o 5 3 1 18228.02 17728.07 192.31 o 6 3 1 6.88 30.39 20.25 o 7 3 1 3519.93 3280.00 63.29 o 8 3 1 95.49 90.44 15.92 o 9 3 1 2224.27 2429.81 53.81 o 10 3 1 4942.10 5129.78 104.62 o 11 3 1 2034.93 2084.79 49.38 o 12 3 1 2969.95 2980.32 58.06 o 13 3 1 2718.52 2836.84 67.20 o 14 3 1 655.11 647.18 37.01 o 15 3 1 387.82 338.70 27.87 o 16 3 1 2380.26 2402.04 80.88 o 17 3 1 1597.95 1664.72 74.74 o 18 3 1 729.61 845.49 92.78 o 19 3 1 587.47 555.71 74.27 o 20 3 1 1.27 44.83 21.45 o -20 4 1 263.34 184.42 36.99 o -19 4 1 49.63 61.40 19.63 o -18 4 1 6.09 33.21 23.88 o -17 4 1 8.71 45.66 25.62 o -16 4 1 25.29 78.16 22.65 o -15 4 1 176.15 123.94 24.48 o -14 4 1 7.25 -5.54 24.47 o -13 4 1 1175.60 1108.21 58.02 o -12 4 1 16.75 54.36 12.40 o -11 4 1 1273.78 1313.46 48.91 o -10 4 1 2.94 57.43 17.57 o -9 4 1 54.89 98.54 19.36 o -8 4 1 27.06 58.05 23.51 o -7 4 1 338.29 306.11 28.04 o -6 4 1 610.89 567.79 28.30 o -5 4 1 11.79 17.91 21.79 o -4 4 1 2465.61 2657.05 53.67 o -3 4 1 382.79 351.38 23.95 o -2 4 1 164.36 200.23 23.61 o -1 4 1 183.53 205.60 22.29 o 0 4 1 459.17 533.42 30.01 o 1 4 1 39.73 41.65 17.84 o 2 4 1 84.20 76.11 11.43 o 3 4 1 227.07 252.64 22.30 o 4 4 1 44.07 70.54 15.73 o 5 4 1 75.41 64.55 14.29 o 6 4 1 88.58 76.01 13.81 o 7 4 1 553.68 632.70 35.71 o 8 4 1 1056.47 1097.23 42.13 o 9 4 1 518.09 503.96 37.43 o 10 4 1 579.89 556.46 44.38 o 11 4 1 341.72 316.89 30.80 o 12 4 1 862.32 922.49 45.77 o 13 4 1 121.01 58.17 27.59 o 14 4 1 161.50 120.00 28.23 o 15 4 1 588.98 679.65 53.89 o 16 4 1 97.68 62.83 26.52 o 17 4 1 230.06 187.27 48.66 o 18 4 1 137.07 108.66 33.83 o 19 4 1 9.76 16.93 28.10 o -18 5 1 56.90 59.66 26.81 o -17 5 1 98.24 99.82 29.49 o -16 5 1 232.65 277.02 45.45 o -15 5 1 417.83 433.07 66.11 o -14 5 1 290.52 301.01 44.31 o -13 5 1 3069.49 3303.34 96.35 o -12 5 1 146.16 115.59 20.87 o -11 5 1 5012.35 5258.00 164.97 o -10 5 1 181.62 136.31 22.53 o -9 5 1 142.43 145.76 23.26 o -8 5 1 2769.29 2735.54 80.24 o -7 5 1 600.91 600.11 49.17 o -6 5 1 164.22 118.41 18.92 o -5 5 1 5409.27 5520.52 101.19 o -4 5 1 2038.40 1936.73 52.91 o -3 5 1 7444.73 7266.99 182.09 o -2 5 1 385.61 395.78 30.36 o -1 5 1 5141.74 5026.03 102.92 o 0 5 1 100.19 99.93 21.16 o 1 5 1 1850.75 1861.89 52.12 o 2 5 1 601.33 640.85 35.95 o 3 5 1 7705.00 7707.37 115.19 o 4 5 1 2426.76 2332.79 61.48 o 5 5 1 5727.87 5866.13 106.80 o 6 5 1 945.61 950.44 35.62 o 7 5 1 276.28 266.39 26.28 o 8 5 1 1385.99 1369.80 47.28 o 9 5 1 6.24 46.84 13.49 o 10 5 1 802.27 766.86 44.84 o 11 5 1 1630.33 1679.64 77.87 o 12 5 1 170.85 157.58 24.68 o 13 5 1 5079.85 5503.64 172.95 o 14 5 1 139.74 114.48 33.63 o 15 5 1 2189.85 2264.77 145.99 o 16 5 1 177.70 238.01 41.21 o 17 5 1 6.05 18.67 34.63 o 18 5 1 263.68 171.96 29.03 o -16 6 1 0.87 59.40 25.20 o -15 6 1 15.36 39.54 37.09 o -14 6 1 344.15 285.29 43.42 o -13 6 1 11.74 70.31 16.11 o -12 6 1 0.70 59.21 29.39 o -11 6 1 494.29 534.87 64.45 o -10 6 1 53.33 89.18 28.49 o -9 6 1 41.94 31.87 25.90 o -8 6 1 189.69 183.56 29.49 o -7 6 1 36.00 48.97 20.90 o -6 6 1 733.77 655.12 46.70 o -5 6 1 993.60 959.39 46.13 o -4 6 1 216.66 181.09 23.67 o -3 6 1 8.05 23.88 17.73 o -2 6 1 312.37 283.01 39.30 o -1 6 1 640.37 642.45 63.30 o 0 6 1 89.47 114.21 19.61 o 1 6 1 305.81 314.67 31.33 o 2 6 1 79.04 71.85 80.05 o 3 6 1 775.36 754.58 43.70 o 4 6 1 532.69 546.55 38.80 o 5 6 1 7.23 3.84 20.87 o 6 6 1 24.78 43.36 15.69 o 7 6 1 0.08 41.71 35.99 o 8 6 1 382.91 338.41 42.45 o 9 6 1 3.64 55.77 17.41 o 10 6 1 2.85 38.45 14.97 o 11 6 1 4.29 12.79 34.73 o 12 6 1 60.40 88.49 28.50 o 13 6 1 0.07 15.11 28.08 o 14 6 1 11.20 86.59 26.59 o 15 6 1 80.64 37.41 30.30 o -13 7 1 837.65 722.61 63.54 o -12 7 1 373.49 244.00 42.30 o -11 7 1 893.80 995.65 75.11 o -10 7 1 12.96 55.84 35.01 o -9 7 1 456.44 512.57 76.65 o -8 7 1 28.31 6.11 29.40 o -7 7 1 187.55 141.35 38.20 o -6 7 1 377.39 315.43 59.27 o -5 7 1 2524.29 2482.80 96.76 o -4 7 1 1371.98 1407.09 91.19 o -3 7 1 2230.02 2256.39 107.07 o -2 7 1 120.48 118.53 22.23 o -1 7 1 796.07 851.99 62.34 o 0 7 1 184.50 176.70 27.90 o 1 7 1 117.46 107.88 23.82 o 2 7 1 178.19 124.73 38.52 o 3 7 1 409.34 373.32 60.70 o 4 7 1 2713.05 2770.03 118.86 o 5 7 1 4330.80 4673.35 213.30 o 6 7 1 368.41 404.23 89.92 o 7 7 1 1256.60 1360.88 91.16 o 8 7 1 0.07 68.70 22.69 o 9 7 1 401.23 461.20 92.26 o 10 7 1 162.93 149.09 33.58 o 11 7 1 302.07 258.04 44.16 o 12 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