#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/52/2215246.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_2215246_Fobs loop_ _publ_author_name 'Yan, Huai-Yi' 'Hu, Tai-Qiu' _publ_section_title ; Diaquabis(2-oxidopyridinium-3-carboxylato-\k^2^O^2^,O^3^)cobalt(II) ; _journal_coeditor_code PV2023 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2326 _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 99.921 _cell_angle_gamma 90.000 _cell_length_a 7.4216 _cell_length_b 12.3304 _cell_length_c 7.5500 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file pv2023Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60929am in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.30 _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 4637.43 4888.03 133.51 o 2 0 0 10592.95 10667.08 289.51 o 3 0 0 9352.42 9019.54 250.04 o 4 0 0 4972.88 5204.25 154.03 o 5 0 0 165.43 162.59 17.72 o 6 0 0 420.51 401.59 27.27 o 7 0 0 3.13 9.02 7.23 o 8 0 0 383.07 294.18 30.36 o 9 0 0 30.34 39.28 13.27 o 1 1 0 715.21 726.61 11.35 o 2 1 0 110.54 119.40 4.02 o 3 1 0 3031.74 3464.70 59.97 o 4 1 0 147.36 182.37 11.36 o 5 1 0 378.31 392.17 17.65 o 6 1 0 3.35 9.35 4.37 o 7 1 0 41.61 50.70 10.91 o 8 1 0 9.34 4.08 5.64 o 0 2 0 92.52 87.27 5.28 o 1 2 0 4469.36 4632.82 63.31 o 2 2 0 353.64 296.71 7.78 o 3 2 0 613.66 595.61 12.60 o 4 2 0 770.50 711.13 18.68 o 5 2 0 87.07 86.66 9.59 o 6 2 0 174.51 177.40 17.46 o 7 2 0 944.63 835.83 31.44 o 8 2 0 166.78 188.01 18.06 o 1 3 0 261.82 258.32 7.12 o 2 3 0 768.71 780.90 12.46 o 3 3 0 90.68 92.74 5.03 o 4 3 0 19.05 26.57 3.19 o 5 3 0 218.56 214.51 11.32 o 6 3 0 50.23 49.74 8.28 o 7 3 0 77.49 78.18 11.00 o 8 3 0 3.98 3.68 5.30 o 0 4 0 2146.49 2212.13 65.46 o 1 4 0 5827.83 5848.78 71.73 o 2 4 0 127.60 84.21 3.54 o 3 4 0 1579.88 1587.75 24.68 o 4 4 0 832.95 806.51 15.30 o 5 4 0 1296.70 1302.63 25.60 o 6 4 0 6.25 10.74 3.96 o 7 4 0 603.18 630.53 21.79 o 8 4 0 516.06 582.04 21.52 o 1 5 0 614.77 710.69 12.16 o 2 5 0 1607.71 1760.98 24.92 o 3 5 0 66.15 59.52 3.75 o 4 5 0 259.53 266.52 7.86 o 5 5 0 3026.42 3023.53 43.90 o 6 5 0 0.92 2.45 2.70 o 7 5 0 94.81 85.92 7.72 o 8 5 0 95.61 91.88 10.14 o 0 6 0 8003.03 8742.98 238.59 o 1 6 0 3382.11 3524.82 49.79 o 2 6 0 6161.74 6249.04 199.62 o 3 6 0 1661.28 1667.69 26.72 o 4 6 0 871.93 882.14 16.60 o 5 6 0 42.76 42.86 4.27 o 6 6 0 892.72 873.09 33.40 o 7 6 0 31.35 31.76 5.69 o 8 6 0 22.45 16.65 5.86 o 1 7 0 48.93 44.45 2.89 o 2 7 0 524.43 591.10 11.04 o 3 7 0 310.24 299.88 11.10 o 4 7 0 27.50 28.24 3.34 o 5 7 0 400.23 415.49 12.87 o 6 7 0 143.68 144.58 12.22 o 7 7 0 206.54 193.33 11.69 o 8 7 0 0.65 0.00 4.09 o 0 8 0 2259.61 2375.89 77.34 o 1 8 0 1551.25 1600.87 57.00 o 2 8 0 1537.65 1518.26 32.13 o 3 8 0 724.05 700.82 41.61 o 4 8 0 456.41 427.72 33.25 o 5 8 0 469.90 473.30 37.91 o 6 8 0 276.91 265.28 18.35 o 7 8 0 57.31 61.09 10.13 o 1 9 0 180.00 197.30 12.72 o 2 9 0 0.34 0.00 2.72 o 3 9 0 74.40 78.98 7.70 o 4 9 0 48.60 50.61 6.05 o 5 9 0 19.16 20.29 6.33 o 6 9 0 0.01 0.85 4.77 o 7 9 0 3.58 0.00 6.05 o 0 10 0 47.96 51.93 11.12 o 1 10 0 425.29 415.45 18.28 o 2 10 0 421.04 410.41 15.04 o 3 10 0 107.33 126.74 9.74 o 4 10 0 5.62 11.54 5.14 o 5 10 0 353.69 317.08 20.13 o 6 10 0 220.10 241.10 23.95 o 1 11 0 6.74 0.00 5.71 o 2 11 0 85.08 87.79 14.84 o 3 11 0 157.37 155.76 11.24 o 4 11 0 76.09 63.59 22.63 o 5 11 0 77.69 71.54 10.98 o 6 11 0 8.01 5.96 6.35 o 0 12 0 1651.94 1586.31 63.80 o 1 12 0 2082.72 2014.39 99.38 o 2 12 0 1954.96 1919.51 67.42 o 3 12 0 750.94 787.97 27.55 o 4 12 0 366.82 384.83 22.17 o 5 12 0 369.96 359.76 23.64 o 1 13 0 1.14 1.99 6.87 o 2 13 0 0.00 0.00 4.23 o 3 13 0 4.33 8.88 6.12 o 4 13 0 5.04 10.07 6.93 o 0 14 0 221.71 248.66 27.59 o 1 14 0 329.81 335.61 17.60 o 2 14 0 465.58 485.35 19.54 o 3 14 0 136.08 177.63 18.23 o 1 15 0 69.59 98.19 10.80 o -9 1 1 29.65 42.72 10.48 o -8 1 1 262.40 247.29 24.01 o -7 1 1 392.84 384.13 20.28 o -6 1 1 436.16 419.82 19.52 o -5 1 1 556.58 508.62 19.86 o -4 1 1 3577.16 3351.16 98.32 o -3 1 1 4002.01 4122.48 70.00 o -2 1 1 2305.09 2176.76 32.20 o -1 1 1 1063.43 1105.45 16.71 o 0 1 1 8240.87 8967.37 169.87 o 1 1 1 286.24 276.16 5.75 o 2 1 1 26.88 29.30 3.40 o 3 1 1 334.28 297.60 25.35 o 4 1 1 918.83 970.57 28.41 o 5 1 1 63.89 81.04 9.11 o 6 1 1 216.70 259.81 17.28 o 7 1 1 379.77 460.16 23.33 o 8 1 1 381.61 421.27 31.93 o -9 2 1 41.56 53.17 11.80 o -8 2 1 19.73 13.57 6.90 o -7 2 1 0.74 2.15 8.18 o -6 2 1 0.06 0.45 3.62 o -5 2 1 7.28 8.31 3.25 o -4 2 1 14.65 14.98 3.21 o -3 2 1 379.15 402.31 10.89 o -2 2 1 191.49 192.41 4.56 o -1 2 1 141.94 134.50 3.14 o 0 2 1 0.04 0.45 0.69 o 1 2 1 196.37 218.00 6.77 o 2 2 1 14.74 19.46 2.31 o 3 2 1 563.14 609.40 12.92 o 4 2 1 40.95 35.58 5.73 o 5 2 1 0.47 2.11 6.58 o 6 2 1 0.10 0.44 3.84 o 7 2 1 0.52 0.00 5.31 o 8 2 1 77.77 111.64 14.23 o -8 3 1 470.35 448.49 90.18 o -7 3 1 1236.91 1140.54 29.83 o -6 3 1 1272.63 1193.51 39.51 o -5 3 1 1374.70 1299.44 37.25 o -4 3 1 4165.76 4103.96 133.76 o -3 3 1 5178.84 5292.69 70.56 o -2 3 1 1223.00 1279.76 18.36 o -1 3 1 4186.21 4353.14 53.66 o 0 3 1 1576.79 1706.27 24.73 o 1 3 1 740.11 712.48 12.31 o 2 3 1 273.81 270.33 8.33 o 3 3 1 1019.47 1037.63 19.12 o 4 3 1 894.87 864.13 23.66 o 5 3 1 1257.42 1318.40 52.14 o 6 3 1 507.94 519.46 22.61 o 7 3 1 1284.58 1322.27 43.45 o 8 3 1 567.49 618.18 40.42 o -8 4 1 11.91 16.16 10.43 o -7 4 1 10.10 6.91 3.68 o -6 4 1 122.38 120.89 8.22 o -5 4 1 58.19 57.90 5.47 o -4 4 1 143.43 147.71 7.84 o -3 4 1 13.38 12.18 1.92 o -2 4 1 344.11 377.49 7.50 o -1 4 1 865.50 941.32 13.82 o 0 4 1 76.38 65.45 2.53 o 1 4 1 298.15 314.90 8.79 o 2 4 1 2.96 5.70 1.58 o 3 4 1 68.74 67.33 4.51 o 4 4 1 131.12 134.72 6.95 o 5 4 1 38.00 34.74 4.32 o 6 4 1 0.22 1.52 4.22 o 7 4 1 64.26 58.02 11.99 o 8 4 1 17.10 32.29 8.72 o -8 5 1 190.58 195.51 23.90 o -7 5 1 584.24 545.09 16.89 o -6 5 1 16.90 16.22 3.66 o -5 5 1 2253.40 2146.36 79.44 o -4 5 1 1292.75 1203.60 39.04 o -3 5 1 1849.10 1761.39 28.56 o -2 5 1 2217.77 2206.53 30.04 o -1 5 1 2538.73 2593.43 37.32 o 0 5 1 939.17 939.77 15.11 o 1 5 1 2214.04 2241.61 30.01 o 2 5 1 4.45 5.75 1.60 o 3 5 1 386.51 352.61 9.55 o 4 5 1 872.00 866.08 18.46 o 5 5 1 190.16 210.73 10.72 o 6 5 1 255.01 276.94 12.13 o 7 5 1 314.63 329.78 31.33 o 8 5 1 452.81 459.62 25.44 o -8 6 1 7.73 15.51 5.97 o -7 6 1 19.47 18.70 4.65 o -6 6 1 0.15 0.00 2.69 o -5 6 1 273.19 253.33 11.27 o -4 6 1 38.12 41.40 3.63 o -3 6 1 417.36 434.60 9.44 o -2 6 1 257.54 299.09 6.96 o -1 6 1 9.92 12.24 1.56 o 0 6 1 2.43 1.20 2.24 o 1 6 1 611.52 679.78 12.64 o 2 6 1 6.18 7.00 1.66 o 3 6 1 40.26 38.21 3.46 o 4 6 1 72.81 78.87 5.25 o 5 6 1 955.04 976.37 19.61 o 6 6 1 277.72 284.04 12.84 o 7 6 1 9.92 21.47 5.63 o 8 6 1 37.74 44.70 7.62 o -8 7 1 70.49 83.17 8.19 o -7 7 1 16.42 17.73 4.53 o -6 7 1 1160.64 1129.08 25.63 o -5 7 1 100.06 108.70 10.33 o -4 7 1 891.50 834.67 24.19 o -3 7 1 1314.33 1255.61 20.30 o -2 7 1 2166.16 2235.22 31.24 o -1 7 1 1097.10 1033.83 16.97 o 0 7 1 932.11 965.28 19.48 o 1 7 1 139.09 104.07 4.07 o 2 7 1 1393.52 1445.61 22.28 o 3 7 1 83.90 87.64 5.00 o 4 7 1 55.68 53.05 4.64 o 5 7 1 190.70 213.39 11.43 o 6 7 1 387.03 392.20 16.77 o 7 7 1 176.32 192.99 11.76 o -7 8 1 14.65 18.31 6.85 o -6 8 1 19.15 22.25 6.81 o -5 8 1 0.17 0.00 3.97 o -4 8 1 5.49 5.13 3.96 o -3 8 1 26.31 26.79 4.44 o -2 8 1 269.82 279.16 11.02 o -1 8 1 13.90 9.76 5.33 o 0 8 1 57.03 58.85 7.24 o 1 8 1 114.25 108.51 9.57 o 2 8 1 34.53 38.75 4.93 o 3 8 1 155.12 164.96 26.35 o 4 8 1 5.31 0.66 2.87 o 5 8 1 61.49 63.56 7.12 o 6 8 1 6.57 7.90 5.58 o 7 8 1 0.09 5.10 5.89 o -7 9 1 180.22 181.78 17.45 o -6 9 1 999.83 926.38 34.01 o -5 9 1 1094.18 1059.55 65.53 o -4 9 1 1306.60 1197.87 37.31 o -3 9 1 1096.41 1054.25 26.00 o -2 9 1 1913.93 1950.09 40.23 o -1 9 1 967.86 897.37 34.75 o 0 9 1 1375.61 1341.26 66.90 o 1 9 1 331.39 334.35 15.59 o 2 9 1 638.10 618.66 18.15 o 3 9 1 883.94 867.41 33.18 o 4 9 1 195.58 205.22 11.61 o 5 9 1 836.37 863.90 31.53 o 6 9 1 758.19 762.56 33.16 o 7 9 1 159.81 179.51 25.05 o -6 10 1 0.02 2.43 5.58 o -5 10 1 4.79 5.34 4.92 o -4 10 1 124.13 120.08 12.61 o -3 10 1 66.03 37.82 7.40 o -2 10 1 56.18 55.90 6.63 o -1 10 1 620.50 658.67 23.60 o 0 10 1 522.26 487.41 22.99 o 1 10 1 11.80 8.09 4.62 o 2 10 1 3.98 7.20 3.38 o 3 10 1 47.96 39.97 5.93 o 4 10 1 96.78 89.36 8.37 o 5 10 1 32.86 47.00 10.17 o 6 10 1 30.24 45.03 14.16 o -6 11 1 131.93 129.76 14.72 o -5 11 1 1029.15 839.25 32.91 o -4 11 1 46.00 50.68 9.13 o -3 11 1 619.10 529.13 33.90 o -2 11 1 955.35 957.88 33.24 o -1 11 1 1073.31 961.37 31.17 o 0 11 1 162.79 153.25 12.97 o 1 11 1 802.52 874.49 43.06 o 2 11 1 561.84 550.12 18.58 o 3 11 1 2.39 8.06 4.12 o 4 11 1 133.87 133.99 10.65 o 5 11 1 222.17 218.38 18.10 o -5 12 1 3.60 4.35 5.78 o -4 12 1 16.38 22.68 7.35 o -3 12 1 69.80 48.79 10.54 o -2 12 1 4.74 13.97 4.89 o -1 12 1 406.95 370.14 15.84 o 0 12 1 122.58 111.06 12.03 o 1 12 1 18.73 20.51 7.58 o 2 12 1 0.13 8.11 4.34 o 3 12 1 76.54 75.92 8.56 o 4 12 1 50.87 51.20 9.46 o 5 12 1 0.01 0.00 7.54 o -4 13 1 415.19 362.33 43.22 o -3 13 1 217.35 192.11 17.65 o -2 13 1 908.04 855.56 42.54 o -1 13 1 488.39 522.94 19.72 o 0 13 1 543.42 527.01 23.90 o 1 13 1 260.17 267.89 22.78 o 2 13 1 186.51 168.52 12.71 o 3 13 1 221.19 236.49 15.21 o 4 13 1 44.86 74.43 17.97 o -3 14 1 16.01 17.64 8.03 o -2 14 1 24.72 39.90 8.74 o -1 14 1 55.87 77.63 9.54 o 0 14 1 17.22 14.67 6.98 o 1 14 1 2.62 6.47 6.07 o 2 14 1 8.02 20.11 6.57 o 3 14 1 0.62 6.59 5.83 o -1 15 1 148.59 156.59 16.89 o 0 15 1 219.26 227.73 19.54 o -9 0 2 69.50 68.07 17.27 o -8 0 2 230.97 261.59 28.30 o -7 0 2 609.08 634.90 37.25 o -6 0 2 1335.57 1321.50 55.50 o -5 0 2 271.84 220.60 10.20 o -4 0 2 9059.56 9435.38 250.31 o -3 0 2 3098.29 3159.40 53.41 o -2 0 2 1324.25 1362.26 24.50 o -1 0 2 11220.88 11701.39 181.37 o 0 0 2 14587.88 15637.97 241.62 o 1 0 2 5830.82 5925.45 115.26 o 2 0 2 1289.12 1241.36 43.02 o 3 0 2 9628.63 10265.53 285.15 o 4 0 2 2030.58 1903.58 66.98 o 5 0 2 1583.45 1589.56 61.84 o 6 0 2 176.44 223.38 23.24 o 7 0 2 356.32 418.48 34.38 o 8 0 2 192.71 179.58 26.24 o -9 1 2 13.39 0.88 5.66 o -8 1 2 130.79 123.86 49.30 o -7 1 2 17.87 16.27 5.89 o -6 1 2 179.21 147.07 12.88 o -5 1 2 2.25 1.25 2.88 o -4 1 2 213.07 222.86 5.89 o -3 1 2 455.27 455.13 8.31 o -2 1 2 1152.12 1207.41 19.68 o -1 1 2 7596.93 7979.17 96.33 o 0 1 2 5496.23 5833.95 92.13 o 1 1 2 556.85 540.94 12.19 o 2 1 2 903.75 968.08 21.09 o 3 1 2 330.81 354.49 16.18 o 4 1 2 76.49 62.65 7.47 o 5 1 2 89.51 104.03 17.37 o 6 1 2 9.53 7.94 5.26 o 7 1 2 225.20 224.12 48.58 o 8 1 2 10.81 10.08 10.66 o -9 2 2 158.81 145.61 16.93 o -8 2 2 786.57 739.50 37.71 o -7 2 2 1087.37 1018.19 35.18 o -6 2 2 626.67 624.77 18.16 o -5 2 2 390.73 374.34 11.82 o -4 2 2 187.27 139.33 6.33 o -3 2 2 910.57 964.43 17.83 o -2 2 2 329.66 360.25 8.29 o -1 2 2 2053.93 2386.44 35.00 o 0 2 2 48.81 37.23 4.58 o 1 2 2 39.59 53.41 2.68 o 2 2 2 202.09 183.34 6.37 o 3 2 2 242.82 208.92 8.38 o 4 2 2 1736.90 1679.84 34.83 o 5 2 2 807.46 747.41 26.23 o 6 2 2 726.54 690.21 27.18 o 7 2 2 806.18 782.31 31.47 o 8 2 2 420.53 432.70 27.30 o -8 3 2 12.13 26.72 7.46 o -7 3 2 10.03 6.41 4.94 o -6 3 2 535.66 501.02 14.51 o -5 3 2 2.90 1.40 2.41 o -4 3 2 0.02 1.85 1.80 o -3 3 2 107.76 106.60 5.23 o -2 3 2 699.78 730.03 11.61 o -1 3 2 43.26 36.63 2.25 o 0 3 2 161.82 177.64 5.83 o 1 3 2 36.78 37.46 2.87 o 2 3 2 0.14 0.90 1.26 o 3 3 2 570.89 597.48 13.34 o 4 3 2 5.38 7.21 2.74 o 5 3 2 281.58 262.55 39.34 o 6 3 2 19.06 24.65 6.63 o 7 3 2 3.68 10.25 6.00 o 8 3 2 30.33 30.70 9.48 o -8 4 2 429.84 483.13 24.32 o -7 4 2 1161.41 1212.75 34.77 o -6 4 2 126.57 131.56 8.39 o -5 4 2 2124.63 2022.81 43.84 o -4 4 2 914.76 885.82 18.31 o -3 4 2 86.29 70.44 3.82 o -2 4 2 204.62 150.68 4.86 o -1 4 2 79.12 51.97 2.76 o 0 4 2 87.27 66.63 3.88 o 1 4 2 1053.88 1019.53 17.35 o 2 4 2 24.38 9.21 1.87 o 3 4 2 875.21 868.27 17.41 o 4 4 2 3650.92 3517.45 116.65 o 5 4 2 308.57 311.23 12.68 o 6 4 2 727.85 771.09 29.15 o 7 4 2 621.70 714.06 29.83 o 8 4 2 564.97 599.95 29.82 o -8 5 2 230.17 243.80 16.16 o -7 5 2 9.42 4.63 3.68 o -6 5 2 885.71 838.27 22.08 o -5 5 2 339.13 314.02 10.46 o -4 5 2 810.56 779.30 17.06 o -3 5 2 5.86 6.41 1.70 o -2 5 2 779.06 860.61 14.12 o -1 5 2 23.66 24.12 2.30 o 0 5 2 229.90 227.70 6.13 o 1 5 2 2893.58 3246.83 65.53 o 2 5 2 89.20 95.63 4.86 o 3 5 2 113.25 134.09 7.17 o 4 5 2 265.87 258.34 9.25 o 5 5 2 2012.35 2033.31 36.86 o 6 5 2 0.56 0.73 3.09 o 7 5 2 19.19 16.89 12.27 o -8 6 2 256.13 249.64 16.01 o -7 6 2 335.07 327.29 13.19 o -6 6 2 1322.58 1245.32 57.55 o -5 6 2 277.64 232.96 16.43 o -4 6 2 1230.37 1151.12 22.62 o -3 6 2 2550.48 2598.34 39.62 o -2 6 2 933.06 885.32 14.86 o -1 6 2 2247.37 2162.23 32.89 o 0 6 2 1425.63 1286.92 21.11 o 1 6 2 1376.82 1322.24 20.16 o 2 6 2 2857.82 2990.20 41.02 o 3 6 2 1564.53 1462.49 26.16 o 4 6 2 174.49 179.61 10.49 o 5 6 2 1749.47 1819.63 34.29 o 6 6 2 233.49 282.81 14.70 o 7 6 2 252.69 231.73 19.08 o -8 7 2 0.00 6.43 4.66 o -7 7 2 51.48 48.51 6.08 o -6 7 2 984.05 975.18 28.25 o -5 7 2 15.96 14.83 3.33 o -4 7 2 141.02 140.65 10.78 o -3 7 2 493.62 520.00 12.81 o -2 7 2 369.28 383.75 8.56 o -1 7 2 24.64 36.63 3.00 o 0 7 2 48.99 50.40 4.17 o 1 7 2 152.67 169.92 5.48 o 2 7 2 142.05 161.08 5.96 o 3 7 2 546.79 570.49 17.13 o 4 7 2 355.34 336.47 9.98 o 5 7 2 138.98 153.25 8.30 o 6 7 2 150.35 172.50 10.74 o 7 7 2 63.60 69.54 9.03 o -7 8 2 152.94 172.34 16.39 o -6 8 2 822.09 764.15 29.47 o -5 8 2 861.79 790.14 44.62 o -4 8 2 638.31 627.63 24.08 o 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