#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215354.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_2215354_Fobs loop_ _publ_author_name 'Du, Jun-Min' 'Li, Qiang' 'Li, Wei' 'Lin, Hong-Mei' 'Guo, Guo-Cong' _publ_section_title ; Hexaaquacobalt(II) 4-hydroxybenzenesulfonate dihydrate ; _journal_coeditor_code BH2133 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2597 _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 94.837 _cell_angle_gamma 90.000 _cell_length_a 5.8430 _cell_length_b 7.2240 _cell_length_c 25.4590 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bh2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.78 _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 1 0 0 4190.33 4502.65 107.10 o 2 0 0 556.02 664.51 32.96 o 3 0 0 2453.20 2603.43 92.27 o 4 0 0 1218.08 1212.07 73.37 o 6 0 0 1175.78 1227.40 51.58 o 1 1 0 3671.65 3657.30 44.10 o 2 1 0 6020.98 6461.46 103.91 o 3 1 0 17.83 14.43 3.83 o 4 1 0 29.31 38.96 6.13 o 5 1 0 148.16 149.11 12.17 o 6 1 0 11.71 3.21 4.87 o 7 1 0 24.91 14.62 15.59 o 0 2 0 4062.76 3947.34 135.30 o 1 2 0 11863.60 11700.49 223.24 o 2 2 0 2.53 3.10 1.38 o 3 2 0 308.37 300.59 11.65 o 4 2 0 957.69 951.75 29.29 o 5 2 0 766.56 787.47 39.97 o 6 2 0 142.05 140.13 23.81 o 7 2 0 100.78 84.40 19.65 o 1 3 0 2143.48 2102.55 41.26 o 2 3 0 602.55 652.15 21.00 o 3 3 0 296.55 306.12 13.37 o 4 3 0 136.56 137.48 9.11 o 5 3 0 7.22 9.77 10.27 o 6 3 0 97.08 108.94 21.84 o 7 3 0 4.86 3.83 6.24 o 0 4 0 84.71 58.37 11.31 o 1 4 0 997.40 964.64 29.50 o 2 4 0 2474.13 2527.30 65.59 o 3 4 0 354.34 329.01 17.09 o 4 4 0 287.13 294.24 20.99 o 5 4 0 310.80 302.87 33.28 o 6 4 0 562.58 518.56 50.57 o 1 5 0 143.61 132.66 12.65 o 2 5 0 1136.79 1190.31 37.48 o 3 5 0 514.15 498.48 22.67 o 4 5 0 422.38 444.56 45.18 o 5 5 0 140.93 153.21 27.35 o 6 5 0 143.32 162.90 28.79 o 0 6 0 273.93 274.42 29.37 o 1 6 0 484.72 513.81 27.75 o 2 6 0 378.99 375.04 20.90 o 3 6 0 2520.07 2624.71 129.36 o 4 6 0 185.52 179.00 29.69 o 5 6 0 4.32 18.44 11.83 o 1 7 0 873.07 856.72 34.52 o 2 7 0 9.68 11.06 5.73 o 3 7 0 90.85 76.25 19.46 o 4 7 0 0.48 5.87 12.55 o 5 7 0 12.99 24.61 15.81 o 0 8 0 50.30 65.17 18.53 o 1 8 0 403.63 373.47 24.99 o 2 8 0 312.78 324.24 30.79 o 3 8 0 1018.94 1043.23 73.39 o 1 9 0 77.13 92.82 20.64 o 2 9 0 0.17 11.35 12.72 o -6 1 1 798.91 833.38 45.41 o -5 1 1 11.16 8.89 3.85 o -4 1 1 123.29 138.52 10.98 o -3 1 1 699.92 680.50 19.71 o -2 1 1 7770.25 7720.52 105.55 o 0 1 1 4.66 9.44 1.22 o 1 1 1 3708.36 3437.60 49.70 o 2 1 1 1360.10 1461.18 27.49 o 3 1 1 1764.65 1623.97 44.34 o 4 1 1 798.63 798.97 31.54 o 5 1 1 51.89 34.99 6.87 o 6 1 1 144.56 144.09 20.86 o 7 1 1 580.92 574.45 68.69 o -7 2 1 199.01 177.68 26.27 o -6 2 1 177.24 133.86 22.13 o -5 2 1 51.60 37.94 9.43 o -4 2 1 1414.38 1419.78 36.75 o -3 2 1 51.58 50.38 5.82 o -2 2 1 1659.09 1638.85 28.12 o -1 2 1 35.14 46.69 4.13 o 1 2 1 7.47 3.98 2.37 o 2 2 1 266.71 206.87 9.22 o 3 2 1 23.77 25.13 4.94 o 4 2 1 928.33 957.54 32.25 o 5 2 1 191.55 168.27 16.35 o 6 2 1 14.16 19.65 13.17 o 7 2 1 196.82 209.48 29.15 o -7 3 1 136.80 145.27 25.33 o -6 3 1 182.34 173.76 27.37 o -5 3 1 728.00 766.50 61.53 o -4 3 1 400.69 418.64 18.69 o -3 3 1 803.17 744.09 23.06 o -2 3 1 11867.44 11914.86 183.97 o -1 3 1 104.85 79.67 7.14 o 0 3 1 400.50 455.11 17.25 o 1 3 1 7558.29 7997.14 113.96 o 2 3 1 155.11 128.52 11.79 o 3 3 1 752.21 768.83 23.72 o 4 3 1 1255.26 1365.55 39.70 o 5 3 1 602.38 576.72 51.77 o 6 3 1 3.95 3.10 7.69 o 7 3 1 132.33 132.04 27.45 o -6 4 1 25.86 26.25 14.87 o -5 4 1 213.55 209.55 27.95 o -4 4 1 36.32 40.93 9.38 o -3 4 1 1463.24 1530.99 39.47 o -2 4 1 0.28 1.99 3.05 o -1 4 1 7832.06 8326.63 110.21 o 0 4 1 45.92 45.25 6.85 o 1 4 1 857.78 856.34 28.03 o 2 4 1 1338.02 1391.81 42.61 o 3 4 1 1.18 10.84 5.77 o 4 4 1 581.36 583.97 30.15 o 5 4 1 245.28 227.75 29.51 o 6 4 1 321.55 350.68 38.25 o -6 5 1 110.69 92.85 26.43 o -5 5 1 562.91 588.35 63.98 o -4 5 1 1374.18 1332.61 93.61 o -3 5 1 1425.23 1477.29 38.67 o -2 5 1 64.48 59.16 8.31 o -1 5 1 774.33 708.88 26.88 o 0 5 1 714.49 755.78 30.19 o 1 5 1 2440.81 2537.85 58.53 o 2 5 1 2594.98 2614.13 62.94 o 3 5 1 2.64 8.49 4.79 o 4 5 1 595.32 611.30 42.02 o 5 5 1 604.50 597.95 63.46 o 6 5 1 118.02 126.11 24.94 o -5 6 1 29.82 45.08 20.38 o -4 6 1 23.33 37.24 17.93 o -3 6 1 563.86 572.27 40.15 o -2 6 1 44.62 35.06 7.80 o -1 6 1 291.29 256.12 18.15 o 0 6 1 741.53 740.04 34.98 o 1 6 1 665.90 610.47 30.94 o 2 6 1 165.55 172.51 15.21 o 3 6 1 147.00 157.07 19.29 o 4 6 1 87.67 73.14 22.47 o 5 6 1 16.26 21.21 14.33 o -5 7 1 548.78 602.48 56.37 o -4 7 1 944.91 962.90 64.60 o -3 7 1 76.52 81.07 18.68 o -2 7 1 8.12 9.10 4.57 o -1 7 1 192.66 194.29 17.47 o 0 7 1 390.11 385.34 27.14 o 1 7 1 1234.18 1309.95 43.27 o 2 7 1 1392.41 1457.82 44.32 o 3 7 1 275.69 273.64 39.20 o 4 7 1 84.87 60.81 22.41 o 5 7 1 629.67 641.45 59.33 o -3 8 1 165.33 189.40 30.95 o -2 8 1 0.28 9.60 8.36 o -1 8 1 87.37 109.75 14.37 o 0 8 1 3.28 10.62 7.01 o 1 8 1 0.00 7.45 6.91 o 2 8 1 14.24 12.27 8.48 o 3 8 1 4.88 7.65 11.03 o -2 9 1 24.08 14.91 9.41 o -1 9 1 1.55 5.85 8.11 o 0 9 1 226.48 234.52 22.38 o 1 9 1 981.39 1057.62 53.51 o 2 9 1 151.55 118.68 32.55 o -6 0 2 163.18 172.00 16.15 o -5 0 2 257.94 251.19 22.81 o -4 0 2 4473.62 4584.97 102.34 o -3 0 2 13838.16 14447.98 210.47 o -2 0 2 269.74 227.57 18.21 o -1 0 2 386.42 418.34 11.47 o 2 0 2 10.61 48.41 9.65 o 3 0 2 278.93 244.95 33.24 o 5 0 2 1050.12 1092.21 64.41 o 6 0 2 2524.55 2633.50 106.89 o -7 1 2 70.62 43.17 20.27 o -6 1 2 3.48 7.13 4.34 o -5 1 2 65.41 64.13 8.33 o -4 1 2 100.46 115.52 9.95 o -3 1 2 899.02 963.21 23.84 o -2 1 2 399.28 402.26 10.79 o -1 1 2 473.44 447.57 16.72 o 0 1 2 180.09 198.76 6.17 o 1 1 2 2906.98 2714.95 49.02 o 2 1 2 1579.93 1890.91 41.06 o 3 1 2 30.53 59.52 10.96 o 4 1 2 172.61 180.35 14.50 o 5 1 2 405.90 407.09 21.28 o 6 1 2 1.15 5.52 11.72 o 7 1 2 2.56 3.96 6.19 o -7 2 2 88.68 69.43 20.33 o -6 2 2 196.49 202.63 27.29 o -5 2 2 259.21 255.19 18.92 o -4 2 2 2886.05 2850.10 71.32 o -3 2 2 3376.88 3685.93 68.36 o -2 2 2 880.06 878.59 15.73 o -1 2 2 1217.76 1075.11 19.99 o 0 2 2 3013.81 2962.69 47.75 o 1 2 2 393.68 484.95 13.42 o 2 2 2 1237.87 1191.76 22.83 o 3 2 2 345.06 358.44 13.18 o 4 2 2 189.49 187.29 20.62 o 5 2 2 59.92 50.58 13.80 o 6 2 2 1357.02 1493.11 99.17 o 7 2 2 599.48 589.61 46.18 o -7 3 2 0.27 7.24 10.50 o -6 3 2 42.09 34.96 11.44 o -5 3 2 434.31 418.66 41.64 o -4 3 2 89.26 85.20 8.60 o -3 3 2 600.01 611.48 19.61 o -2 3 2 1126.38 1196.30 24.86 o -1 3 2 516.51 547.97 17.42 o 0 3 2 5343.32 5348.70 82.62 o 1 3 2 2612.11 2877.09 52.16 o 2 3 2 101.78 123.12 11.71 o 3 3 2 319.80 317.86 14.78 o 4 3 2 40.22 44.76 7.87 o 5 3 2 496.94 537.81 51.93 o 6 3 2 204.56 185.90 30.46 o 7 3 2 409.25 360.44 39.69 o -6 4 2 104.79 91.30 22.23 o -5 4 2 648.26 729.92 48.75 o -4 4 2 468.46 509.29 26.44 o -3 4 2 164.78 174.41 12.04 o -2 4 2 18.06 20.66 4.72 o -1 4 2 2489.97 2636.02 56.49 o 0 4 2 3775.73 3887.15 80.02 o 1 4 2 1059.05 960.17 30.00 o 2 4 2 1314.81 1290.83 41.12 o 3 4 2 3169.65 3146.90 84.03 o 4 4 2 722.52 711.15 27.67 o 5 4 2 92.28 87.06 21.53 o 6 4 2 386.70 373.14 42.36 o -6 5 2 0.77 2.75 11.26 o -5 5 2 152.96 157.28 27.57 o -4 5 2 10.69 12.85 9.18 o -3 5 2 791.54 785.33 33.55 o -2 5 2 3374.73 3460.74 75.01 o -1 5 2 0.53 4.25 3.47 o 0 5 2 1383.99 1455.40 46.27 o 1 5 2 271.37 279.33 17.69 o 2 5 2 96.27 104.59 12.12 o 3 5 2 54.34 55.96 9.58 o 4 5 2 51.80 56.47 13.20 o 5 5 2 204.96 206.50 32.27 o 6 5 2 79.15 58.07 16.22 o -5 6 2 65.35 53.27 24.76 o -4 6 2 162.10 153.19 26.10 o -3 6 2 80.23 83.54 18.92 o -2 6 2 85.22 88.72 10.77 o -1 6 2 1565.05 1633.49 60.09 o 0 6 2 638.66 665.62 32.87 o 1 6 2 225.81 206.42 15.99 o 2 6 2 222.98 204.94 16.52 o 3 6 2 1730.40 1726.69 57.65 o 4 6 2 552.27 576.36 62.47 o 5 6 2 195.34 229.52 33.80 o -5 7 2 11.94 13.08 14.26 o -4 7 2 9.22 4.21 9.83 o -3 7 2 469.71 394.23 47.68 o -2 7 2 0.51 6.59 7.27 o -1 7 2 25.76 17.52 6.50 o 0 7 2 20.74 17.20 6.25 o 1 7 2 76.32 54.67 10.46 o 2 7 2 99.42 80.50 11.99 o 3 7 2 8.06 7.70 7.10 o 4 7 2 31.26 14.75 12.19 o -3 8 2 45.43 54.48 17.33 o -2 8 2 862.71 908.62 69.88 o -1 8 2 874.16 912.38 37.70 o 0 8 2 1140.21 1123.54 69.32 o 1 8 2 22.63 25.98 7.65 o 2 8 2 375.76 339.51 32.16 o 3 8 2 250.10 230.05 34.37 o -2 9 2 76.96 46.41 15.04 o -1 9 2 2.54 9.21 6.47 o 0 9 2 227.76 212.48 21.32 o 1 9 2 32.08 19.46 10.55 o 2 9 2 30.59 39.63 19.41 o -7 1 3 58.29 51.58 20.00 o -6 1 3 907.28 893.07 35.94 o -5 1 3 940.85 986.63 29.42 o -4 1 3 262.30 274.48 14.44 o -3 1 3 155.28 141.27 10.90 o -2 1 3 876.93 837.13 15.88 o -1 1 3 8299.69 7892.13 122.53 o 1 1 3 3416.26 3634.68 63.51 o 2 1 3 3.42 7.65 2.71 o 3 1 3 682.66 687.81 30.67 o 5 1 3 3951.11 4295.06 113.23 o 6 1 3 21.26 23.41 12.68 o 7 1 3 27.37 13.51 8.41 o -7 2 3 123.17 121.10 21.46 o -6 2 3 31.49 25.03 10.83 o -5 2 3 352.58 341.92 21.91 o -4 2 3 174.99 166.94 13.08 o -3 2 3 1854.69 1935.23 47.30 o -2 2 3 83.90 82.22 6.24 o -1 2 3 108.07 88.05 4.64 o 0 2 3 1783.57 2023.67 42.86 o 1 2 3 9.75 4.73 2.96 o 2 2 3 45.46 72.79 11.23 o 3 2 3 1.88 4.73 1.84 o 4 2 3 963.02 917.25 27.77 o 5 2 3 630.82 595.96 35.79 o 6 2 3 178.42 149.88 25.06 o 7 2 3 8.00 12.14 13.24 o -7 3 3 147.58 164.29 27.06 o -6 3 3 486.67 483.73 53.03 o -5 3 3 1245.57 1328.24 90.45 o -4 3 3 37.39 31.76 7.58 o -3 3 3 668.09 646.84 19.61 o -2 3 3 4216.04 4171.82 58.96 o -1 3 3 527.49 442.09 15.21 o 0 3 3 536.30 496.82 18.35 o 1 3 3 3852.01 3960.56 66.54 o 2 3 3 407.24 430.80 13.68 o 3 3 3 440.09 386.26 20.00 o 4 3 3 897.08 961.66 39.97 o 5 3 3 394.65 438.56 43.67 o 6 3 3 1006.05 1022.61 61.39 o 7 3 3 11.72 13.47 11.93 o -6 4 3 95.08 100.65 22.37 o -5 4 3 443.52 456.90 38.79 o -4 4 3 1964.89 1993.43 53.79 o -3 4 3 4.12 7.50 2.94 o -2 4 3 6.84 11.19 3.15 o -1 4 3 2292.44 2325.21 51.44 o 0 4 3 12.90 15.21 4.07 o 1 4 3 710.50 621.13 23.74 o 2 4 3 24.54 32.08 6.40 o 3 4 3 2009.17 2039.00 53.83 o 4 4 3 117.96 109.63 12.78 o 5 4 3 13.02 15.16 8.37 o 6 4 3 419.06 458.97 44.35 o -6 5 3 402.35 443.94 46.19 o -5 5 3 202.07 222.04 36.33 o -4 5 3 601.54 589.74 53.00 o -3 5 3 477.11 447.60 27.61 o -2 5 3 1534.36 1603.74 43.39 o -1 5 3 443.71 396.95 19.71 o 0 5 3 22.36 36.13 7.77 o 1 5 3 821.16 862.62 30.97 o 2 5 3 1762.93 1813.91 50.76 o 3 5 3 4.54 7.44 3.70 o 4 5 3 59.84 54.35 12.07 o 5 5 3 235.62 274.82 38.08 o 6 5 3 6.42 9.82 8.15 o -5 6 3 152.32 113.67 24.41 o -4 6 3 60.36 41.17 16.92 o -3 6 3 6.33 7.63 8.36 o -2 6 3 1610.72 1617.23 59.60 o -1 6 3 271.40 289.02 19.90 o 0 6 3 18.87 24.48 7.00 o 1 6 3 245.68 257.79 18.66 o 2 6 3 408.53 416.31 25.33 o 3 6 3 77.12 84.21 13.06 o 4 6 3 66.89 83.23 20.81 o 5 6 3 266.54 268.84 36.89 o -5 7 3 127.71 95.36 24.87 o -4 7 3 585.02 601.21 52.91 o -3 7 3 908.48 904.39 85.46 o -2 7 3 991.11 1046.65 44.76 o -1 7 3 138.15 114.25 16.50 o 0 7 3 8.94 3.77 3.85 o 1 7 3 710.61 675.38 31.60 o 2 7 3 1258.02 1360.08 44.11 o 3 7 3 155.76 183.04 23.03 o 4 7 3 116.30 82.63 23.36 o -3 8 3 253.34 188.78 32.15 o -2 8 3 80.23 62.69 19.01 o -1 8 3 0.13 7.78 4.97 o 0 8 3 9.94 10.51 7.30 o 1 8 3 24.60 21.43 7.79 o 2 8 3 62.56 59.00 13.25 o 3 8 3 0.01 6.09 7.86 o -2 9 3 311.90 282.49 36.79 o -1 9 3 5.89 11.04 9.33 o 0 9 3 15.45 9.65 7.28 o 1 9 3 675.02 745.21 38.45 o -6 0 4 220.32 220.95 37.79 o -5 0 4 65.56 60.94 9.35 o -4 0 4 12.39 3.81 4.20 o -3 0 4 372.14 295.61 26.08 o -1 0 4 1110.61 1183.00 18.31 o 0 0 4 627.87 490.38 14.17 o 1 0 4 109.26 134.77 10.43 o 2 0 4 3293.88 3205.47 107.86 o 4 0 4 3309.18 3563.65 143.30 o 5 0 4 1515.92 1541.84 79.86 o 6 0 4 122.97 113.51 25.52 o -7 1 4 23.85 6.90 7.72 o -6 1 4 59.53 42.05 10.56 o -5 1 4 264.11 242.35 12.52 o -4 1 4 47.61 58.17 6.13 o -3 1 4 132.14 154.94 11.57 o -2 1 4 2.05 2.34 0.82 o -1 1 4 712.36 634.72 14.75 o 0 1 4 512.48 549.54 12.60 o 1 1 4 320.51 357.03 18.67 o 2 1 4 855.35 807.50 25.80 o 3 1 4 621.41 611.89 30.74 o 4 1 4 867.31 941.17 43.10 o 5 1 4 1466.51 1503.67 41.78 o 6 1 4 721.65 720.79 57.51 o 7 1 4 2.65 5.77 7.30 o -6 2 4 194.64 221.95 27.38 o -5 2 4 10.61 11.67 4.50 o -4 2 4 164.07 141.03 10.26 o -3 2 4 5666.04 5840.26 113.86 o -2 2 4 1284.83 1110.34 19.67 o -1 2 4 5293.60 5548.23 70.80 o 0 2 4 668.00 709.20 18.79 o 1 2 4 893.77 965.55 27.79 o 2 2 4 1203.24 1067.54 31.88 o 3 2 4 7034.66 7317.92 180.42 o 4 2 4 14.78 12.51 7.29 o 5 2 4 76.47 69.98 15.74 o 6 2 4 10.63 6.07 7.07 o 7 2 4 65.47 51.60 27.72 o -7 3 4 17.52 15.79 8.37 o -6 3 4 6.91 11.39 11.76 o 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