#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/29/2212975.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_2212975_Fobs loop_ _publ_author_name 'Deng, Zhao-Peng' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Diaquabis(4-formylbenzoato-\kO)bis(1H-imidazole-\kN^3^)cobalt(II) ; _journal_coeditor_code NG2234 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1116 _journal_page_last m1117 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 74.558 _cell_angle_beta 86.293 _cell_angle_gamma 86.834 _cell_length_a 5.6179 _cell_length_b 8.0819 _cell_length_c 12.8706 _exptl_crystal_F_000 273.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file ng2234Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.05 _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 0 929.25 1067.80 92.18 o 2 0 0 0.97 1.29 0.24 o 3 0 0 1458.42 1522.07 45.80 o 4 0 0 607.21 621.80 11.20 o 5 0 0 6.96 9.30 0.84 o 6 0 0 57.03 58.57 1.39 o 7 0 0 31.75 38.90 1.29 o -7 1 0 15.90 16.81 1.14 o -6 1 0 67.65 61.16 2.28 o -5 1 0 128.75 127.76 4.19 o -4 1 0 297.95 289.64 4.71 o -3 1 0 551.99 591.69 10.71 o -2 1 0 14.43 11.60 0.62 o -1 1 0 786.67 1086.35 20.31 o 1 1 0 221.97 232.66 3.99 o 2 1 0 165.46 143.01 1.78 o 3 1 0 0.73 1.49 0.17 o 4 1 0 502.23 494.23 6.93 o 5 1 0 160.91 165.02 2.55 o 6 1 0 148.48 155.26 2.61 o -7 2 0 45.49 37.89 2.95 o -6 2 0 101.35 100.85 4.46 o -5 2 0 181.93 182.44 3.40 o -4 2 0 156.40 162.19 3.11 o -3 2 0 811.78 911.08 35.48 o -2 2 0 406.63 448.49 7.91 o -1 2 0 0.87 1.77 0.27 o 0 2 0 1316.11 1479.70 188.02 o 1 2 0 13701.43 12302.19 386.13 o 2 2 0 540.34 630.91 7.28 o 3 2 0 2.18 1.09 0.19 o 4 2 0 822.18 824.33 12.84 o 5 2 0 141.25 159.25 3.48 o 6 2 0 5.64 7.91 0.63 o -6 3 0 21.06 17.93 2.29 o -5 3 0 22.52 19.06 0.94 o -4 3 0 4.62 5.40 0.69 o -3 3 0 94.21 95.96 3.78 o -2 3 0 37.63 45.19 1.16 o -1 3 0 141.32 194.38 3.19 o 0 3 0 1674.08 1926.38 266.73 o 1 3 0 3061.06 3154.89 70.04 o 2 3 0 52.16 41.72 0.68 o 3 3 0 362.84 353.20 4.10 o 4 3 0 306.40 292.67 4.77 o 5 3 0 357.70 362.84 5.35 o 6 3 0 34.03 36.00 0.91 o 7 3 0 45.14 47.01 3.50 o -6 4 0 12.76 13.79 1.26 o -5 4 0 35.88 34.39 1.62 o -4 4 0 42.20 41.89 2.80 o -3 4 0 31.44 34.47 1.69 o -2 4 0 172.76 220.88 3.79 o -1 4 0 305.99 374.91 6.68 o 0 4 0 466.21 481.48 49.28 o 1 4 0 404.11 396.18 5.67 o 2 4 0 919.25 890.08 14.36 o 3 4 0 98.84 113.44 1.45 o 4 4 0 23.42 22.49 0.71 o 5 4 0 112.77 110.80 2.10 o 6 4 0 3.57 2.08 1.37 o -6 5 0 57.06 53.66 2.05 o -5 5 0 39.36 36.26 2.53 o -4 5 0 17.99 15.63 1.32 o -3 5 0 61.78 76.91 3.00 o -2 5 0 364.87 404.36 31.99 o -1 5 0 17.95 20.47 1.03 o 0 5 0 5.62 4.67 0.61 o 1 5 0 616.78 576.85 9.01 o 2 5 0 216.82 203.78 3.65 o 3 5 0 116.96 114.41 2.65 o 4 5 0 80.44 75.00 2.17 o 5 5 0 126.77 116.30 2.12 o 6 5 0 40.94 39.44 2.19 o -5 6 0 50.12 48.78 2.56 o -4 6 0 87.79 98.72 3.39 o -3 6 0 1.61 0.67 0.99 o -2 6 0 7.76 11.01 1.06 o -1 6 0 53.05 59.74 5.75 o 0 6 0 135.33 131.35 4.00 o 1 6 0 90.30 94.98 1.78 o 2 6 0 18.71 16.73 0.70 o 3 6 0 98.88 89.41 2.60 o 4 6 0 18.85 17.92 0.88 o 5 6 0 60.78 55.31 2.47 o 6 6 0 48.03 48.44 2.68 o -5 7 0 61.41 63.42 2.85 o -4 7 0 0.46 1.06 0.78 o -3 7 0 12.18 12.30 1.97 o -2 7 0 13.66 18.72 1.24 o -1 7 0 68.72 72.94 8.82 o 0 7 0 8.02 8.42 0.81 o 1 7 0 79.60 65.76 1.91 o 2 7 0 237.47 228.46 4.82 o 3 7 0 26.33 24.38 0.75 o 4 7 0 5.08 5.86 0.62 o 5 7 0 84.60 84.67 3.81 o -4 8 0 62.78 76.80 3.12 o -3 8 0 77.03 89.94 4.83 o -2 8 0 17.62 24.42 1.99 o -1 8 0 193.08 230.43 6.36 o 0 8 0 185.28 179.76 4.21 o 1 8 0 98.92 92.70 2.31 o 2 8 0 31.71 30.38 1.22 o 3 8 0 5.00 4.23 0.56 o 4 8 0 4.90 3.44 0.73 o -3 9 0 5.33 7.44 1.79 o -2 9 0 0.25 -0.76 1.01 o -1 9 0 35.38 32.99 1.70 o 0 9 0 41.67 42.46 1.77 o 1 9 0 21.04 23.89 1.65 o 2 9 0 16.91 16.61 1.04 o 3 9 0 16.56 17.59 1.20 o 0 10 0 56.27 58.01 3.09 o 1 10 0 7.17 5.71 0.81 o -3 -9 1 8.70 5.27 0.83 o -2 -9 1 43.00 35.86 1.59 o -1 -9 1 22.06 20.59 1.06 o 0 -9 1 25.72 25.34 1.37 o 1 -9 1 7.16 7.56 1.15 o 2 -9 1 29.60 29.04 3.72 o -4 -8 1 5.66 4.23 0.82 o -3 -8 1 10.79 11.01 0.86 o -2 -8 1 46.67 39.12 1.39 o -1 -8 1 90.12 84.72 2.28 o 0 -8 1 41.87 37.40 1.79 o 1 -8 1 5.14 4.82 0.75 o 2 -8 1 82.03 98.80 3.67 o 3 -8 1 23.63 24.48 2.39 o 4 -8 1 65.79 73.01 4.77 o -5 -7 1 26.65 25.53 2.24 o -4 -7 1 9.36 8.36 0.62 o -3 -7 1 31.58 28.82 1.87 o -2 -7 1 324.55 289.63 4.96 o -1 -7 1 342.36 311.98 6.60 o 0 -7 1 41.07 35.87 1.34 o 1 -7 1 73.51 68.50 8.92 o 2 -7 1 7.82 6.52 1.23 o 3 -7 1 59.86 70.09 2.51 o 4 -7 1 33.88 40.59 2.66 o -5 -6 1 39.83 42.40 2.10 o -4 -6 1 47.60 44.04 2.18 o -3 -6 1 70.22 64.33 2.88 o -2 -6 1 82.84 73.68 1.52 o -1 -6 1 110.28 110.69 2.00 o 0 -6 1 50.83 57.25 1.42 o 1 -6 1 6.86 9.11 1.26 o 2 -6 1 5.71 8.30 1.34 o 3 -6 1 108.49 125.95 3.27 o 4 -6 1 51.56 52.43 2.53 o 5 -6 1 73.40 67.16 2.57 o -6 -5 1 25.62 30.84 3.29 o -5 -5 1 164.98 146.13 6.50 o -4 -5 1 74.53 64.09 1.63 o -3 -5 1 51.61 52.21 0.77 o -2 -5 1 392.11 401.01 5.83 o -1 -5 1 1201.63 1145.33 20.40 o 0 -5 1 170.01 165.03 2.36 o 1 -5 1 18.58 21.43 1.41 o 2 -5 1 362.89 422.88 8.71 o 3 -5 1 131.30 148.47 5.09 o 4 -5 1 116.21 110.73 2.92 o 5 -5 1 119.27 113.94 3.13 o 6 -5 1 12.14 7.06 3.76 o -6 -4 1 30.12 28.27 2.96 o -5 -4 1 3.54 4.95 0.43 o -4 -4 1 23.52 21.57 0.64 o -3 -4 1 49.07 50.03 0.67 o -2 -4 1 66.94 55.15 0.94 o -1 -4 1 517.09 512.02 21.75 o 0 -4 1 678.40 853.26 17.25 o 1 -4 1 360.07 489.77 9.46 o 2 -4 1 562.55 629.91 76.31 o 3 -4 1 327.88 359.19 7.44 o 4 -4 1 438.03 410.78 8.30 o 5 -4 1 109.86 99.38 2.97 o 6 -4 1 50.30 46.29 2.16 o -6 -3 1 50.87 52.57 2.40 o -5 -3 1 91.58 91.59 1.29 o -4 -3 1 471.26 456.04 6.29 o -3 -3 1 231.84 215.10 2.42 o -2 -3 1 1524.89 1633.43 25.81 o -1 -3 1 3020.83 3181.51 70.73 o 0 -3 1 2009.72 2638.63 68.52 o 1 -3 1 12.29 16.80 2.23 o 2 -3 1 149.33 156.95 6.84 o 3 -3 1 268.18 259.37 5.49 o 4 -3 1 15.81 18.14 1.09 o 5 -3 1 27.61 27.15 1.36 o 6 -3 1 78.38 78.51 4.45 o -6 -2 1 22.09 17.24 2.42 o -5 -2 1 135.38 131.24 1.73 o -4 -2 1 117.13 109.36 1.60 o -3 -2 1 258.61 245.80 3.01 o -2 -2 1 839.86 879.85 13.71 o -1 -2 1 223.61 233.97 2.41 o 0 -2 1 2262.60 2244.87 52.52 o 1 -2 1 347.48 405.53 56.28 o 2 -2 1 322.33 393.44 6.39 o 3 -2 1 1322.67 1300.28 28.50 o 4 -2 1 645.71 635.31 12.63 o 5 -2 1 294.52 284.74 7.57 o 6 -2 1 139.50 128.09 5.48 o 7 -2 1 65.15 58.71 3.97 o -6 -1 1 58.12 60.84 2.16 o -5 -1 1 136.67 135.81 2.01 o -4 -1 1 5.64 2.97 0.32 o -3 -1 1 279.09 254.53 3.05 o -2 -1 1 30.17 23.54 0.33 o -1 -1 1 1876.59 1918.30 29.19 o 0 -1 1 50.45 56.48 0.60 o 1 -1 1 1.09 2.14 0.99 o 2 -1 1 92.73 112.86 1.70 o 3 -1 1 823.42 798.90 15.11 o 4 -1 1 343.14 325.95 7.73 o 5 -1 1 111.26 111.47 4.14 o 6 -1 1 89.91 83.49 2.68 o 7 -1 1 68.33 69.48 1.83 o -6 0 1 4.19 5.35 0.51 o -5 0 1 2.73 2.71 0.49 o -4 0 1 151.76 144.97 2.99 o -3 0 1 65.68 52.35 1.02 o -2 0 1 402.30 358.64 12.68 o -1 0 1 6221.73 6010.49 194.30 o 1 0 1 2425.84 3106.03 114.03 o 2 0 1 134.65 133.97 3.12 o 3 0 1 1103.28 1185.07 34.78 o 4 0 1 847.63 864.18 16.71 o 5 0 1 93.81 91.19 1.93 o 6 0 1 11.38 17.03 3.63 o 7 0 1 31.12 41.38 1.42 o -7 1 1 0.75 1.07 0.39 o -6 1 1 45.64 48.26 1.90 o -5 1 1 48.07 52.88 1.59 o -4 1 1 98.62 95.25 1.71 o -3 1 1 23.09 35.03 0.78 o -2 1 1 1350.27 1796.23 40.11 o -1 1 1 640.33 869.94 41.48 o 1 1 1 215.30 231.05 6.09 o 2 1 1 31.58 35.27 0.78 o 3 1 1 227.48 236.88 2.97 o 4 1 1 224.35 207.31 2.78 o 5 1 1 60.43 65.80 2.48 o 6 1 1 59.66 99.30 1.91 o 7 1 1 54.05 54.38 1.97 o -7 2 1 10.22 12.04 1.68 o -6 2 1 119.60 120.82 4.62 o -5 2 1 8.88 10.79 0.91 o -4 2 1 37.81 32.36 1.28 o -3 2 1 278.36 292.36 5.40 o -2 2 1 14.78 6.00 0.36 o -1 2 1 44.60 51.56 2.11 o 0 2 1 4095.72 3978.79 113.84 o 1 2 1 1779.34 1958.77 36.30 o 2 2 1 23.30 27.78 0.54 o 3 2 1 71.29 60.08 0.79 o 4 2 1 532.43 522.02 8.18 o 5 2 1 140.13 166.90 3.82 o 6 2 1 20.35 23.43 1.04 o 7 2 1 21.04 18.67 1.10 o -6 3 1 51.10 47.34 1.47 o -5 3 1 110.10 104.47 3.82 o -4 3 1 18.52 15.52 1.21 o -3 3 1 11.39 14.03 1.02 o -2 3 1 11.88 37.70 1.05 o -1 3 1 611.36 801.02 14.96 o 0 3 1 47.01 51.62 1.00 o 1 3 1 115.94 103.88 1.27 o 2 3 1 0.73 1.53 0.21 o 3 3 1 73.80 76.35 1.51 o 4 3 1 497.92 521.37 10.19 o 5 3 1 103.26 197.97 3.04 o 6 3 1 15.59 17.55 0.86 o 7 3 1 13.81 12.64 2.02 o -6 4 1 0.26 -0.04 1.01 o -5 4 1 62.93 56.66 2.53 o -4 4 1 4.06 3.06 0.68 o -3 4 1 8.56 5.16 0.68 o -2 4 1 149.26 167.12 3.23 o -1 4 1 312.64 338.65 37.46 o 0 4 1 759.45 859.52 34.95 o 1 4 1 1638.42 1752.36 33.19 o 2 4 1 290.19 287.26 4.03 o 3 4 1 150.24 146.97 1.98 o 4 4 1 207.49 201.86 3.17 o 5 4 1 78.62 95.20 8.13 o 6 4 1 1.87 1.90 0.41 o -6 5 1 42.28 35.47 4.20 o -5 5 1 162.84 154.78 3.90 o -4 5 1 89.64 104.03 3.04 o -3 5 1 88.34 108.88 2.82 o -2 5 1 383.05 467.34 8.85 o -1 5 1 105.52 120.83 2.82 o 0 5 1 124.09 131.39 2.38 o 1 5 1 11.79 7.55 0.58 o 2 5 1 2.24 2.16 0.72 o 3 5 1 3.91 15.90 0.81 o 4 5 1 7.41 19.48 1.15 o 5 5 1 135.89 125.09 3.33 o 6 5 1 4.90 5.54 1.00 o -5 6 1 36.30 32.78 1.75 o -4 6 1 198.16 229.61 5.28 o -3 6 1 40.10 45.52 2.30 o -2 6 1 97.47 112.52 2.66 o -1 6 1 280.74 319.24 6.89 o 0 6 1 375.75 375.61 7.97 o 1 6 1 135.55 147.86 2.53 o 2 6 1 126.60 127.19 2.62 o 3 6 1 3.50 15.57 1.07 o 4 6 1 250.80 232.73 3.93 o 5 6 1 102.86 93.19 2.18 o 6 6 1 12.69 0.76 0.81 o -5 7 1 42.81 46.36 2.94 o -4 7 1 59.20 75.10 2.63 o -3 7 1 1.06 1.52 0.74 o -2 7 1 33.75 43.18 4.07 o -1 7 1 105.95 109.67 3.23 o 0 7 1 6.39 7.44 1.08 o 1 7 1 34.99 37.41 1.34 o 2 7 1 86.85 98.95 4.50 o 3 7 1 20.57 23.99 1.31 o 4 7 1 40.56 42.86 1.19 o 5 7 1 57.20 49.65 2.54 o -4 8 1 51.60 66.65 3.34 o -3 8 1 99.99 117.08 3.63 o -2 8 1 108.55 104.01 17.08 o -1 8 1 247.74 252.10 7.97 o 0 8 1 302.67 301.70 8.76 o 1 8 1 173.40 168.21 5.64 o 2 8 1 28.35 26.12 1.54 o 3 8 1 34.88 32.61 1.07 o 4 8 1 5.68 6.56 0.69 o -3 9 1 41.94 49.95 3.08 o -2 9 1 12.61 11.51 1.76 o -1 9 1 86.96 82.17 4.44 o 0 9 1 56.14 54.55 1.98 o 1 9 1 7.44 8.01 0.93 o 2 9 1 16.20 18.22 1.61 o 3 9 1 20.65 22.74 1.33 o -1 10 1 53.93 49.86 2.69 o 0 10 1 45.08 41.77 4.14 o 1 10 1 6.06 4.34 0.83 o -2 -9 2 46.71 35.27 2.16 o -1 -9 2 14.61 11.76 1.05 o 0 -9 2 7.91 8.40 0.89 o 1 -9 2 128.66 124.50 6.25 o 2 -9 2 33.28 35.44 2.40 o -4 -8 2 13.71 18.38 2.20 o -3 -8 2 24.65 22.26 1.78 o -2 -8 2 120.76 110.30 2.11 o -1 -8 2 5.86 5.36 0.71 o 0 -8 2 1.30 0.82 0.52 o 1 -8 2 37.98 33.90 2.66 o 2 -8 2 86.17 93.79 7.65 o 3 -8 2 60.39 66.12 3.28 o -5 -7 2 28.18 28.04 2.43 o -4 -7 2 40.65 35.36 1.52 o -3 -7 2 15.55 12.52 1.00 o -2 -7 2 315.36 289.19 4.88 o -1 -7 2 427.99 398.03 9.47 o 0 -7 2 96.67 91.03 3.25 o 1 -7 2 20.23 19.23 1.34 o 2 -7 2 963.13 1016.06 149.50 o 3 -7 2 90.85 106.82 3.85 o 4 -7 2 6.70 6.19 1.16 o -5 -6 2 31.69 37.05 1.75 o -4 -6 2 62.45 60.87 2.07 o -3 -6 2 107.04 103.17 3.41 o -2 -6 2 206.01 189.32 3.93 o -1 -6 2 138.73 134.42 2.84 o 0 -6 2 22.34 24.87 1.07 o 1 -6 2 5.22 6.23 0.86 o 2 -6 2 203.40 227.19 30.02 o 3 -6 2 37.52 43.09 2.18 o 4 -6 2 82.31 81.28 2.74 o 5 -6 2 23.99 18.88 1.90 o -6 -5 2 10.03 7.13 2.37 o -5 -5 2 85.52 84.06 5.14 o -4 -5 2 185.88 175.08 4.54 o -3 -5 2 102.75 98.56 1.71 o -2 -5 2 157.87 166.02 2.36 o -1 -5 2 826.21 821.12 13.34 o 0 -5 2 243.16 255.20 15.40 o 1 -5 2 7.99 11.18 0.87 o 2 -5 2 183.36 176.88 18.09 o 3 -5 2 1657.25 1727.55 46.37 o 4 -5 2 28.48 27.49 1.70 o 5 -5 2 2.96 1.79 1.29 o 6 -5 2 93.63 87.06 3.68 o -6 -4 2 9.44 8.59 1.38 o -5 -4 2 11.93 9.75 0.34 o -4 -4 2 15.41 15.27 0.88 o -3 -4 2 31.37 32.75 0.52 o -2 -4 2 96.02 83.14 1.43 o -1 -4 2 447.03 417.98 5.92 o 0 -4 2 214.22 214.08 3.10 o 1 -4 2 27.39 27.90 5.38 o 2 -4 2 710.64 864.53 19.33 o 3 -4 2 1225.50 1212.91 28.79 o 4 -4 2 98.62 90.96 2.34 o 5 -4 2 167.29 151.70 4.11 o 6 -4 2 51.58 41.71 2.63 o -6 -3 2 17.23 19.31 1.65 o -5 -3 2 18.19 16.70 0.83 o -4 -3 2 134.11 133.61 1.52 o -3 -3 2 312.22 318.76 4.51 o -2 -3 2 490.29 482.78 5.48 o -1 -3 2 982.43 1014.58 13.76 o 0 -3 2 781.70 837.42 60.57 o 1 -3 2 12.05 11.44 0.61 o 2 -3 2 104.44 110.62 2.65 o 3 -3 2 313.84 289.52 5.19 o 4 -3 2 498.55 464.49 9.65 o 5 -3 2 15.65 16.33 1.81 o 6 -3 2 0.49 0.08 0.69 o -6 -2 2 63.18 66.07 2.88 o -5 -2 2 6.80 8.10 0.41 o -4 -2 2 241.79 257.41 3.02 o -3 -2 2 253.72 265.49 3.92 o -2 -2 2 36.21 26.65 0.47 o -1 -2 2 235.40 232.52 2.40 o 0 -2 2 1030.58 1024.22 15.58 o 1 -2 2 3.13 4.92 0.56 o 2 -2 2 11.37 16.59 0.72 o 3 -2 2 721.55 655.55 12.72 o 4 -2 2 664.05 644.28 13.84 o 5 -2 2 0.50 1.22 0.70 o 6 -2 2 96.90 87.30 3.32 o 7 -2 2 63.13 70.03 3.18 o -6 -1 2 83.58 81.94 1.40 o -5 -1 2 41.60 41.61 0.93 o -4 -1 2 62.83 57.27 0.95 o -3 -1 2 59.12 51.65 0.60 o -2 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