#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217730.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_2217730_Fobs loop_ _publ_author_name 'Deng, Zhao-Peng' 'Gao, Shan' 'Huo, Li-Hua' 'Ng, Seik Weng' _publ_section_title ; Tetraaquabis(4-formylbenzoato-\kO)cobalt(II) tetrahydrate ; _journal_coeditor_code BT2668 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m446 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.114 _cell_angle_beta 77.905 _cell_angle_gamma 63.839 _cell_length_a 7.1472 _cell_length_b 7.4759 _cell_length_c 11.5720 _exptl_crystal_F_000 261.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file bt2668Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 125.16 _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' 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 2714.97 2706.56 74.88 o 2 0 0 40.67 44.70 2.00 o 3 0 0 535.88 558.13 4.58 o 4 0 0 638.45 697.75 8.41 o 5 0 0 2.12 3.24 0.18 o 6 0 0 50.65 50.49 0.45 o 7 0 0 140.30 135.90 2.60 o 8 0 0 25.34 20.84 1.47 o -7 1 0 74.09 76.72 2.10 o -6 1 0 124.49 122.00 2.33 o -5 1 0 109.06 110.72 1.92 o -4 1 0 93.03 84.19 1.47 o -3 1 0 501.75 499.79 8.07 o -2 1 0 191.13 193.44 4.56 o -1 1 0 3501.80 3800.61 46.12 o 0 1 0 2211.77 2281.76 30.49 o 1 1 0 1064.70 1123.78 11.10 o 2 1 0 1692.93 1710.78 13.64 o 3 1 0 3055.02 3313.20 29.55 o 4 1 0 781.03 899.59 9.12 o 5 1 0 88.32 96.33 0.86 o 6 1 0 0.49 0.60 0.20 o 7 1 0 32.04 30.58 0.55 o 8 1 0 1.07 0.77 0.96 o -7 2 0 19.99 19.11 1.99 o -6 2 0 116.73 121.14 4.97 o -5 2 0 40.43 43.04 2.97 o -4 2 0 79.37 71.47 1.70 o -3 2 0 772.63 786.13 9.05 o -2 2 0 1207.99 1291.54 22.35 o -1 2 0 97.67 113.19 1.47 o 0 2 0 2978.13 3250.63 40.43 o 1 2 0 0.91 2.51 0.91 o 2 2 0 234.01 224.79 2.34 o 3 2 0 260.34 254.61 2.21 o 4 2 0 898.99 916.80 12.35 o 5 2 0 38.80 37.96 0.56 o 6 2 0 83.71 91.04 1.09 o 7 2 0 6.35 3.33 0.31 o 8 2 0 0.96 1.97 0.55 o -6 3 0 59.61 64.87 2.73 o -5 3 0 11.59 12.81 1.40 o -4 3 0 119.32 122.54 2.87 o -3 3 0 214.19 215.38 2.74 o -2 3 0 585.93 600.96 5.94 o -1 3 0 13.39 17.44 0.47 o 0 3 0 303.10 269.15 2.72 o 1 3 0 89.06 76.38 1.11 o 2 3 0 190.98 189.09 2.78 o 3 3 0 18.14 10.54 0.70 o 4 3 0 113.10 136.49 1.28 o 5 3 0 10.31 9.87 0.48 o 6 3 0 178.91 182.07 1.81 o 7 3 0 74.74 76.97 1.43 o 8 3 0 12.70 11.98 0.73 o 9 3 0 4.53 2.87 1.29 o -5 4 0 70.38 73.52 2.73 o -4 4 0 13.96 13.37 1.40 o -3 4 0 67.96 68.11 1.28 o -2 4 0 1.28 0.88 0.34 o -1 4 0 231.60 230.08 2.78 o 0 4 0 705.63 749.65 9.01 o 1 4 0 468.38 488.33 5.27 o 2 4 0 96.96 91.57 1.44 o 3 4 0 84.83 71.55 1.26 o 4 4 0 10.53 13.34 0.53 o 5 4 0 42.60 37.65 0.69 o 6 4 0 67.93 62.33 1.37 o 7 4 0 301.30 272.43 2.81 o 8 4 0 73.62 63.44 1.38 o 9 4 0 13.99 15.18 0.93 o -5 5 0 11.73 13.72 1.71 o -4 5 0 41.28 43.07 2.06 o -3 5 0 74.57 71.92 1.90 o -2 5 0 28.85 28.48 0.64 o -1 5 0 7.13 9.90 0.50 o 0 5 0 245.92 253.88 2.28 o 1 5 0 67.76 64.01 1.64 o 2 5 0 67.45 69.35 1.74 o 3 5 0 123.30 127.38 1.82 o 4 5 0 1053.25 1060.32 13.10 o 5 5 0 17.45 16.65 0.63 o 6 5 0 66.24 62.13 1.01 o 7 5 0 231.38 213.30 2.41 o 8 5 0 52.00 49.45 1.15 o -4 6 0 29.79 30.51 3.18 o -3 6 0 82.52 89.40 3.92 o -2 6 0 26.48 25.66 0.82 o -1 6 0 43.63 44.98 1.05 o 0 6 0 39.19 36.44 0.71 o 1 6 0 52.99 53.03 1.11 o 2 6 0 14.88 11.84 0.74 o 3 6 0 277.54 281.40 4.06 o 4 6 0 260.13 260.74 3.54 o 5 6 0 52.00 48.94 0.89 o 6 6 0 67.76 63.33 1.40 o 7 6 0 50.99 50.32 1.16 o 8 6 0 5.62 4.78 1.92 o -2 7 0 16.86 17.02 0.61 o -1 7 0 18.58 20.32 0.76 o 0 7 0 71.27 70.98 2.50 o 1 7 0 107.70 110.87 2.11 o 2 7 0 68.56 67.56 1.51 o 3 7 0 28.85 30.88 1.43 o 4 7 0 24.83 25.03 1.20 o 5 7 0 56.47 61.90 1.69 o 6 7 0 12.65 12.19 0.66 o 7 7 0 0.54 0.62 0.56 o 8 7 0 27.80 28.00 2.00 o -1 8 0 1.59 1.25 0.65 o 0 8 0 34.61 34.53 1.02 o 1 8 0 64.78 61.90 1.70 o 2 8 0 69.74 74.30 2.48 o 3 8 0 28.42 33.79 3.81 o 4 8 0 72.11 81.54 7.51 o 5 8 0 33.04 32.22 1.85 o 6 8 0 1.59 1.58 0.49 o 7 8 0 37.28 32.96 2.05 o 2 9 0 9.67 9.50 0.79 o 3 9 0 36.74 37.64 3.59 o 4 9 0 47.27 50.88 1.92 o 5 9 0 20.55 19.37 1.50 o 6 9 0 37.43 36.16 1.92 o -5 -9 1 7.61 9.34 1.34 o -4 -9 1 15.27 16.32 1.80 o -3 -9 1 19.43 22.42 1.68 o -2 -9 1 4.28 2.98 1.08 o -7 -8 1 4.69 5.05 0.66 o -6 -8 1 3.11 2.92 0.80 o -5 -8 1 24.48 25.43 2.57 o -4 -8 1 120.52 130.14 3.12 o -3 -8 1 80.85 82.11 3.32 o -2 -8 1 10.45 8.88 5.20 o -1 -8 1 17.47 19.41 0.81 o 0 -8 1 0.15 -0.14 0.42 o 1 -8 1 2.53 2.65 0.56 o -8 -7 1 36.56 36.35 1.12 o -7 -7 1 82.07 79.15 2.42 o -6 -7 1 37.46 38.96 2.08 o -5 -7 1 24.29 25.02 1.29 o -4 -7 1 143.07 144.64 2.55 o -3 -7 1 52.78 52.62 1.74 o -2 -7 1 80.50 82.58 2.41 o -1 -7 1 45.19 45.29 1.20 o 0 -7 1 178.26 173.51 2.53 o 1 -7 1 32.88 31.07 0.91 o 2 -7 1 2.89 2.22 0.64 o -8 -6 1 57.07 48.58 1.97 o -7 -6 1 237.79 230.12 2.96 o -6 -6 1 84.27 81.32 2.34 o -5 -6 1 24.16 25.41 1.11 o -4 -6 1 16.54 17.27 0.96 o -3 -6 1 49.69 49.12 1.53 o -2 -6 1 12.55 11.92 0.90 o -1 -6 1 177.98 173.52 2.59 o 0 -6 1 459.11 446.40 5.65 o 1 -6 1 75.75 76.01 1.76 o 2 -6 1 9.58 8.20 0.65 o 3 -6 1 52.88 59.62 3.53 o -8 -5 1 16.22 15.79 1.28 o -7 -5 1 48.78 47.69 1.04 o -6 -5 1 80.35 79.85 1.38 o -5 -5 1 18.23 16.61 0.78 o -4 -5 1 7.38 4.53 0.66 o -3 -5 1 19.84 16.01 1.26 o -2 -5 1 0.46 0.84 0.42 o -1 -5 1 50.40 47.26 1.19 o 0 -5 1 17.36 16.58 0.70 o 1 -5 1 11.25 11.17 0.46 o 2 -5 1 190.05 189.74 6.35 o 3 -5 1 115.02 107.28 3.26 o 4 -5 1 77.98 80.62 2.73 o -8 -4 1 0.37 0.90 0.46 o -7 -4 1 0.41 0.55 0.37 o -6 -4 1 127.80 129.34 1.66 o -5 -4 1 1.69 1.55 0.48 o -4 -4 1 50.28 50.76 1.61 o -3 -4 1 269.81 276.17 3.40 o -2 -4 1 645.03 637.13 6.83 o -1 -4 1 134.06 150.30 1.76 o 0 -4 1 526.92 580.05 6.06 o 1 -4 1 39.55 31.98 0.57 o 2 -4 1 42.24 43.80 1.52 o 3 -4 1 52.01 50.51 1.47 o 4 -4 1 34.60 35.87 1.89 o 5 -4 1 36.53 38.00 2.17 o -8 -3 1 0.39 0.24 0.30 o -7 -3 1 76.07 75.78 1.19 o -6 -3 1 14.96 15.10 0.54 o -5 -3 1 66.05 72.34 1.28 o -4 -3 1 295.77 343.19 3.09 o -3 -3 1 1057.80 1086.66 20.22 o -2 -3 1 7.09 24.63 9.24 o -1 -3 1 176.62 161.68 1.73 o 0 -3 1 2232.40 2280.30 27.81 o 1 -3 1 786.15 877.84 8.76 o 2 -3 1 11.43 10.84 0.42 o 3 -3 1 157.88 142.34 1.03 o 4 -3 1 0.57 0.63 0.80 o 5 -3 1 17.98 17.46 1.57 o 6 -3 1 50.31 59.13 4.16 o -8 -2 1 25.54 24.38 0.57 o -7 -2 1 46.22 43.83 0.92 o -6 -2 1 24.05 23.43 0.63 o -5 -2 1 165.10 174.24 1.99 o -4 -2 1 1068.82 1122.05 17.63 o -3 -2 1 202.55 190.99 1.70 o -2 -2 1 25.54 26.34 0.98 o -1 -2 1 2786.66 3073.32 38.43 o 0 -2 1 15666.01 14541.43 371.27 o 1 -2 1 276.71 293.21 2.55 o 2 -2 1 992.25 1008.38 33.57 o 3 -2 1 454.63 455.37 7.14 o 4 -2 1 348.23 350.92 6.05 o 5 -2 1 11.14 11.16 2.10 o 6 -2 1 36.70 41.46 3.43 o 7 -2 1 59.69 51.86 4.23 o -8 -1 1 13.72 17.11 1.85 o -7 -1 1 40.20 37.42 0.63 o -6 -1 1 102.35 101.43 1.22 o -5 -1 1 27.48 28.77 0.50 o -4 -1 1 85.64 79.98 0.76 o -3 -1 1 2186.50 2350.07 32.37 o -2 -1 1 266.21 253.48 1.92 o -1 -1 1 4331.83 4157.22 53.89 o 0 -1 1 1965.01 2047.13 31.51 o 1 -1 1 1847.77 1939.97 20.63 o 2 -1 1 94.79 82.79 1.50 o 3 -1 1 1487.81 1668.35 27.80 o 4 -1 1 1281.55 1401.44 16.73 o 5 -1 1 101.04 102.92 1.84 o 6 -1 1 9.90 9.62 1.36 o 7 -1 1 52.63 55.81 2.55 o -8 0 1 3.76 2.97 1.47 o -7 0 1 105.50 106.99 2.31 o -6 0 1 198.11 201.76 2.37 o -5 0 1 0.62 0.80 0.17 o -4 0 1 146.49 137.87 1.12 o -3 0 1 1233.77 1333.09 10.24 o -2 0 1 829.05 866.68 6.09 o -1 0 1 5.60 14.83 0.79 o 1 0 1 709.24 797.64 11.02 o 2 0 1 1.00 1.11 0.18 o 3 0 1 576.75 629.63 11.58 o 4 0 1 427.07 447.18 6.54 o 5 0 1 2.32 3.00 0.72 o 6 0 1 66.13 74.41 2.41 o 7 0 1 0.29 0.55 0.70 o 8 0 1 9.08 10.71 1.71 o -7 1 1 44.73 49.71 3.25 o -6 1 1 208.43 202.84 3.22 o -5 1 1 157.88 157.09 1.44 o -4 1 1 209.23 212.73 1.57 o -3 1 1 153.86 158.90 1.12 o -2 1 1 1335.45 1525.77 17.77 o -1 1 1 636.61 728.17 4.90 o 0 1 1 76.42 70.63 0.58 o 1 1 1 801.87 854.52 6.18 o 2 1 1 998.31 1052.94 7.38 o 3 1 1 8.72 6.16 0.37 o 4 1 1 121.79 165.68 1.17 o 5 1 1 85.51 83.75 0.76 o 6 1 1 5.40 8.09 0.32 o 7 1 1 4.94 6.11 0.35 o 8 1 1 17.06 19.51 3.10 o -7 2 1 25.96 27.22 2.13 o -6 2 1 85.23 87.19 2.76 o -5 2 1 189.60 201.14 3.38 o -4 2 1 1.49 1.43 0.18 o -3 2 1 802.54 833.36 10.97 o -2 2 1 286.39 269.18 2.79 o -1 2 1 64.13 73.34 2.10 o 0 2 1 83.49 84.52 0.91 o 1 2 1 1008.85 1008.19 10.16 o 2 2 1 14.47 11.92 0.28 o 3 2 1 37.56 21.86 0.59 o 4 2 1 215.30 185.28 1.96 o 5 2 1 156.38 152.24 1.32 o 6 2 1 29.82 27.75 0.60 o 7 2 1 278.11 265.82 3.73 o 8 2 1 22.02 12.55 8.35 o -6 3 1 53.94 58.40 2.62 o -5 3 1 4.22 4.27 1.12 o -4 3 1 124.48 114.73 2.93 o -3 3 1 211.23 206.62 1.71 o -2 3 1 91.08 87.96 0.83 o -1 3 1 220.19 237.95 2.40 o 0 3 1 1289.82 1383.14 12.24 o 1 3 1 39.96 58.53 1.61 o 2 3 1 46.29 49.32 0.84 o 3 3 1 131.25 128.56 1.17 o 4 3 1 1029.37 1128.96 10.01 o 5 3 1 14.26 13.99 0.71 o 6 3 1 511.87 472.71 4.23 o 7 3 1 412.51 381.56 4.78 o 8 3 1 36.68 34.43 0.82 o 9 3 1 14.98 17.25 1.78 o -5 4 1 33.49 33.77 1.96 o -4 4 1 137.78 126.59 15.06 o -3 4 1 70.41 71.27 0.78 o -2 4 1 20.23 20.90 0.46 o -1 4 1 118.08 110.56 1.75 o 0 4 1 117.69 109.13 1.29 o 1 4 1 640.54 678.94 10.20 o 2 4 1 0.91 1.48 0.37 o 3 4 1 480.54 485.39 5.37 o 4 4 1 92.00 90.41 1.03 o 5 4 1 98.27 88.34 1.12 o 6 4 1 49.06 41.53 0.75 o 7 4 1 79.89 78.79 1.22 o 8 4 1 60.62 67.22 1.35 o 9 4 1 72.18 76.08 2.06 o -5 5 1 28.03 30.86 2.06 o -4 5 1 14.87 12.84 1.40 o -3 5 1 52.00 50.46 1.34 o -2 5 1 58.39 63.07 1.22 o -1 5 1 1.52 1.93 0.41 o 0 5 1 227.69 223.31 3.59 o 1 5 1 465.67 457.67 5.33 o 2 5 1 83.96 85.78 1.35 o 3 5 1 129.10 122.11 2.00 o 4 5 1 590.53 559.11 5.16 o 5 5 1 146.53 147.13 1.66 o 6 5 1 11.65 10.23 0.62 o 7 5 1 7.73 9.79 0.62 o 8 5 1 79.89 80.50 1.37 o 9 5 1 12.36 12.16 0.67 o -4 6 1 11.82 13.37 2.55 o -3 6 1 3.91 4.23 1.75 o -2 6 1 57.83 59.57 0.84 o -1 6 1 42.14 43.34 0.90 o 0 6 1 150.26 147.33 2.05 o 1 6 1 56.07 54.21 0.96 o 2 6 1 126.63 134.36 2.26 o 3 6 1 91.63 89.94 1.66 o 4 6 1 329.36 331.92 4.27 o 5 6 1 135.05 133.39 1.80 o 6 6 1 48.52 45.72 1.53 o 7 6 1 104.72 102.32 1.68 o 8 6 1 26.32 25.71 0.97 o -2 7 1 17.46 17.49 1.34 o -1 7 1 35.56 38.48 1.11 o 0 7 1 1.00 1.43 0.43 o 1 7 1 158.03 155.98 1.85 o 2 7 1 103.72 102.42 2.14 o 3 7 1 39.32 40.45 1.78 o 4 7 1 56.89 58.52 1.56 o 5 7 1 106.90 104.72 1.53 o 6 7 1 111.40 108.73 3.12 o 7 7 1 82.99 84.28 1.91 o 8 7 1 33.65 31.28 1.64 o -1 8 1 1.85 1.43 0.61 o 0 8 1 13.93 15.93 0.76 o 1 8 1 73.00 74.39 1.91 o 2 8 1 50.77 49.48 1.10 o 3 8 1 54.09 54.63 1.58 o 4 8 1 104.07 108.93 7.21 o 5 8 1 19.01 19.42 2.01 o 6 8 1 16.49 16.25 0.83 o 7 8 1 21.17 19.01 0.78 o 1 9 1 10.44 12.56 0.96 o 2 9 1 6.02 5.33 2.97 o 3 9 1 49.87 50.01 2.70 o 4 9 1 28.30 33.44 2.90 o 5 9 1 19.18 21.08 1.79 o 6 9 1 5.64 6.18 1.21 o -4 -9 2 55.72 57.33 2.47 o -3 -9 2 22.40 24.29 1.41 o -6 -8 2 11.23 11.56 0.85 o -5 -8 2 27.55 29.68 1.57 o -4 -8 2 30.12 30.98 2.50 o -3 -8 2 15.70 21.27 1.51 o -2 -8 2 7.94 4.07 3.45 o -1 -8 2 113.23 102.02 3.01 o 0 -8 2 70.17 60.39 1.91 o -7 -7 2 27.52 26.03 1.02 o -6 -7 2 46.60 47.17 1.67 o -5 -7 2 0.21 1.27 0.84 o -4 -7 2 8.07 8.56 0.99 o -3 -7 2 13.27 12.21 0.99 o -2 -7 2 47.45 49.86 1.57 o -1 -7 2 27.72 27.34 1.00 o 0 -7 2 0.38 1.14 0.47 o 1 -7 2 2.77 3.06 0.51 o 2 -7 2 17.87 18.48 1.57 o -8 -6 2 0.40 0.09 0.45 o -7 -6 2 41.76 43.19 1.50 o -6 -6 2 110.37 106.63 3.15 o -5 -6 2 4.00 3.76 0.77 o -4 -6 2 20.74 22.39 1.70 o -3 -6 2 58.03 63.11 1.75 o -2 -6 2 3.26 3.60 0.62 o -1 -6 2 121.28 113.55 1.79 o 0 -6 2 8.81 7.96 0.61 o 1 -6 2 31.22 31.03 0.72 o 2 -6 2 15.54 15.51 0.87 o 3 -6 2 20.02 21.31 1.71 o -8 -5 2 0.18 0.70 0.48 o -7 -5 2 21.65 22.15 0.95 o -6 -5 2 14.06 14.13 0.82 o -5 -5 2 172.25 178.63 3.02 o -4 -5 2 218.33 233.01 3.48 o -3 -5 2 246.22 252.76 3.56 o -2 -5 2 1.73 1.51 0.48 o -1 -5 2 0.41 0.48 0.66 o 0 -5 2 61.14 62.67 1.05 o 1 -5 2 73.70 75.79 1.40 o 2 -5 2 14.17 13.69 0.80 o 3 -5 2 28.08 25.73 0.37 o 4 -5 2 3.01 1.50 1.85 o -8 -4 2 14.65 14.24 0.81 o -7 -4 2 0.35 0.64 0.41 o -6 -4 2 23.29 24.52 0.82 o -5 -4 2 54.04 55.36 0.97 o -4 -4 2 143.06 150.95 2.06 o -3 -4 2 395.24 399.46 4.52 o -2 -4 2 510.17 515.85 5.97 o -1 -4 2 796.21 862.42 22.03 o 0 -4 2 1827.72 2001.31 36.99 o 1 -4 2 60.13 58.05 0.92 o 2 -4 2 51.02 50.17 0.64 o 3 -4 2 28.66 28.18 2.08 o 4 -4 2 171.23 181.67 4.30 o 5 -4 2 21.58 22.29 3.08 o -8 -3 2 24.18 23.72 1.49 o -7 -3 2 65.85 63.99 1.18 o -6 -3 2 68.63 68.41 1.15 o -5 -3 2 5.03 4.68 0.48 o -4 -3 2 82.55 82.93 1.45 o -3 -3 2 568.84 545.43 5.80 o -2 -3 2 14.35 12.83 1.03 o -1 -3 2 2977.73 3296.34 105.31 o 0 -3 2 2404.21 2516.54 30.87 o 1 -3 2 769.14 792.77 7.92 o 2 -3 2 18.71 23.36 0.37 o 3 -3 2 623.87 685.75 7.22 o 4 -3 2 203.37 207.15 4.23 o 5 -3 2 9.81 10.36 2.38 o 6 -3 2 32.43 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