#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211404.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_2211404_Fobs loop_ _publ_author_name 'Jiang, Guo-Qing' 'Gu, Xue-Fang' 'Zhang, Yue-Hua' 'Shi, Yu-Jun' _publ_section_title ; Bis(phenoxyacetato-\kO)bis[2-(2-pyridyl)ethanol-\k^2^N,O]cobalt(II) ; _journal_coeditor_code GK2030 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3349 _journal_page_last m3350 _journal_volume 62 _journal_year 2006 _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 94.353 _cell_angle_gamma 90.000 _cell_length_a 8.1938 _cell_length_b 16.0605 _cell_length_c 10.6108 _exptl_crystal_F_000 634.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file gk2030Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' co in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.30 _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 3651.69 3414.34 40.65 o 2 0 0 44227.95 39212.17 248.11 o 3 0 0 644.13 564.16 26.41 o 4 0 0 8849.76 8642.81 118.16 o 6 0 0 2.48 3.63 8.31 o 7 0 0 426.04 471.70 29.07 o 8 0 0 275.02 309.75 41.98 o 9 0 0 271.05 234.02 42.06 o 10 0 0 26.53 16.99 23.96 o 1 1 0 75.96 83.84 4.29 o 2 1 0 582.58 613.81 15.96 o 3 1 0 2389.01 2432.94 38.28 o 4 1 0 116.45 122.39 11.08 o 5 1 0 39.14 35.78 7.19 o 6 1 0 29.34 24.34 7.11 o 7 1 0 44.69 42.12 10.08 o 8 1 0 2.79 0.00 9.13 o 9 1 0 21.98 13.24 13.40 o 10 1 0 25.65 14.76 22.62 o 0 2 0 55.24 72.91 5.23 o 1 2 0 5141.12 5263.05 53.04 o 2 2 0 907.53 1054.94 21.96 o 3 2 0 4353.27 4415.22 83.45 o 4 2 0 6843.34 6868.68 193.51 o 5 2 0 963.08 964.81 27.38 o 6 2 0 1155.06 1207.50 44.19 o 7 2 0 217.37 228.49 31.34 o 8 2 0 677.26 723.99 41.62 o 9 2 0 14.40 16.83 13.52 o 10 2 0 23.76 7.57 23.36 o 1 3 0 5419.81 5410.87 155.23 o 2 3 0 591.60 599.84 12.85 o 3 3 0 1902.69 2056.21 38.66 o 4 3 0 24.27 28.04 5.95 o 5 3 0 97.10 121.28 11.47 o 6 3 0 57.37 60.45 10.15 o 7 3 0 257.66 272.11 25.62 o 8 3 0 43.38 30.68 13.34 o 9 3 0 5.78 14.46 19.06 o 0 4 0 1051.87 1045.80 36.60 o 1 4 0 9279.20 9236.92 172.90 o 2 4 0 1750.68 1747.93 19.95 o 3 4 0 3963.36 3950.22 74.06 o 4 4 0 652.31 642.39 18.05 o 5 4 0 119.56 119.13 9.93 o 6 4 0 24.90 29.62 8.30 o 7 4 0 85.45 105.22 14.95 o 8 4 0 185.88 162.32 19.19 o 9 4 0 144.13 129.43 34.79 o 1 5 0 1252.60 1252.26 21.33 o 2 5 0 249.27 270.88 8.70 o 3 5 0 0.05 2.85 2.70 o 4 5 0 13.06 10.62 4.18 o 5 5 0 458.95 446.57 17.28 o 6 5 0 18.12 20.48 7.52 o 7 5 0 1.62 6.04 7.48 o 8 5 0 1.77 8.61 8.89 o 9 5 0 4.65 14.91 19.66 o 0 6 0 517.79 447.60 20.66 o 1 6 0 7758.16 7485.39 386.96 o 2 6 0 2817.54 2781.94 53.60 o 3 6 0 3971.73 4095.13 43.49 o 4 6 0 640.31 665.25 19.44 o 5 6 0 2596.84 2664.69 62.61 o 6 6 0 83.96 99.90 13.70 o 7 6 0 1028.77 1071.80 39.09 o 8 6 0 118.18 97.75 20.96 o 9 6 0 294.58 365.60 55.48 o 1 7 0 64.69 60.12 9.11 o 2 7 0 451.77 466.42 12.77 o 3 7 0 6.63 9.39 3.39 o 4 7 0 32.41 32.95 6.25 o 5 7 0 7.40 8.58 4.98 o 6 7 0 14.45 14.97 7.95 o 7 7 0 21.44 17.42 11.87 o 8 7 0 11.25 7.31 12.19 o 9 7 0 1.18 0.00 18.99 o 0 8 0 6174.43 6453.70 236.98 o 1 8 0 657.99 632.24 21.27 o 2 8 0 2784.11 2909.16 42.08 o 3 8 0 217.71 201.63 9.87 o 4 8 0 1345.17 1404.12 38.92 o 5 8 0 1581.32 1595.77 52.88 o 6 8 0 287.93 276.82 27.84 o 7 8 0 684.22 740.71 67.98 o 8 8 0 338.53 343.83 35.13 o 9 8 0 204.36 160.13 29.52 o 1 9 0 0.08 0.00 2.53 o 2 9 0 138.57 158.93 9.10 o 3 9 0 0.41 0.00 3.41 o 4 9 0 1.24 4.21 4.49 o 5 9 0 4.62 0.00 7.47 o 6 9 0 6.74 6.66 9.65 o 7 9 0 115.28 85.43 19.69 o 8 9 0 17.69 16.15 13.77 o 0 10 0 387.64 338.56 20.92 o 1 10 0 1136.18 817.92 261.26 o 2 10 0 3.20 2.16 3.86 o 3 10 0 525.71 546.35 19.81 o 4 10 0 1388.53 1472.33 33.13 o 5 10 0 1069.42 1014.01 47.94 o 6 10 0 1012.58 1006.37 90.83 o 7 10 0 209.49 175.27 27.29 o 8 10 0 1608.26 1625.92 72.41 o 1 11 0 1.08 0.25 3.54 o 2 11 0 128.35 136.65 13.88 o 3 11 0 1183.06 1224.09 30.31 o 4 11 0 403.64 430.48 31.35 o 5 11 0 228.24 225.70 26.48 o 6 11 0 165.42 147.24 24.49 o 7 11 0 295.30 250.83 31.91 o 8 11 0 62.04 59.60 20.40 o 0 12 0 1333.95 1298.80 89.08 o 1 12 0 117.88 71.56 26.24 o 2 12 0 602.44 626.14 26.99 o 3 12 0 6.81 7.16 6.52 o 4 12 0 996.47 1029.09 84.97 o 5 12 0 99.27 89.90 19.63 o 6 12 0 101.18 83.00 21.06 o 7 12 0 1.65 3.48 11.77 o 8 12 0 33.85 43.47 19.31 o 1 13 0 435.57 446.11 23.63 o 2 13 0 83.84 87.28 13.30 o 3 13 0 0.04 0.00 6.00 o 4 13 0 203.73 221.33 26.81 o 5 13 0 454.33 470.93 37.14 o 6 13 0 86.01 94.07 22.55 o 7 13 0 89.38 87.92 23.08 o 0 14 0 86.38 91.75 24.03 o 1 14 0 17.83 5.61 6.69 o 2 14 0 343.31 350.56 22.75 o 3 14 0 986.89 985.23 48.59 o 4 14 0 303.54 281.00 30.28 o 5 14 0 858.42 922.83 52.56 o 6 14 0 636.31 628.07 46.40 o 7 14 0 720.23 778.42 84.52 o 1 15 0 2.24 0.00 6.04 o 2 15 0 4.47 5.36 7.56 o 3 15 0 488.11 450.21 34.95 o 4 15 0 0.00 0.00 8.86 o 5 15 0 13.27 1.44 11.74 o 6 15 0 22.04 35.80 18.61 o 0 16 0 81.93 63.79 24.03 o 1 16 0 1421.93 1377.26 57.57 o 2 16 0 294.87 280.50 23.42 o 3 16 0 1123.62 1133.47 56.11 o 4 16 0 6.02 5.84 11.83 o 5 16 0 277.91 301.16 36.05 o 1 17 0 0.00 5.46 9.39 o 2 17 0 152.07 126.47 34.42 o 3 17 0 101.93 94.43 22.10 o 4 17 0 42.74 47.58 18.74 o 5 17 0 20.93 26.49 16.75 o 0 18 0 8.47 22.85 18.99 o 1 18 0 112.63 110.49 22.39 o 2 18 0 49.02 39.09 21.96 o 3 18 0 34.88 38.42 23.74 o 4 18 0 4.11 15.98 15.02 o 1 19 0 5.04 0.00 11.25 o 2 19 0 22.92 4.97 17.43 o -10 1 1 226.94 247.50 40.80 o -9 1 1 170.33 151.60 25.68 o -8 1 1 385.10 425.50 60.67 o -7 1 1 2.26 3.49 6.72 o -6 1 1 314.94 311.26 21.73 o -5 1 1 371.85 333.49 20.43 o -4 1 1 2558.73 2498.02 58.34 o -3 1 1 45.62 31.73 6.50 o -2 1 1 1129.06 1227.41 25.75 o -1 1 1 9533.68 9742.30 196.22 o 0 1 1 15857.30 14913.23 574.04 o 1 1 1 3676.84 3665.98 63.24 o 2 1 1 6096.40 6036.37 130.90 o 3 1 1 11562.49 12019.10 338.64 o 4 1 1 5264.56 5332.74 174.17 o 5 1 1 1152.28 1150.97 24.77 o 6 1 1 616.70 669.39 21.98 o 7 1 1 1566.00 1731.80 57.39 o 8 1 1 919.36 999.53 48.07 o 9 1 1 206.50 187.21 39.53 o -10 2 1 6.49 20.92 24.11 o -9 2 1 239.82 232.28 30.23 o -8 2 1 10.57 7.55 9.94 o -7 2 1 0.02 3.71 7.26 o -6 2 1 19.19 15.97 8.46 o -5 2 1 80.90 93.98 12.92 o -4 2 1 935.72 977.95 30.95 o -3 2 1 551.74 564.16 21.08 o -2 2 1 320.01 348.70 14.58 o -1 2 1 1284.03 1276.61 18.73 o 0 2 1 14.36 9.56 1.81 o 1 2 1 147.29 149.34 6.91 o 2 2 1 172.53 183.93 6.33 o 3 2 1 1174.01 1242.10 21.86 o 4 2 1 2412.91 2463.22 47.97 o 5 2 1 256.21 263.01 12.43 o 6 2 1 1.12 9.49 6.13 o 7 2 1 12.13 19.06 10.37 o 8 2 1 4.40 5.77 10.39 o 9 2 1 194.98 191.00 40.94 o -9 3 1 315.19 303.00 48.95 o -8 3 1 73.10 73.06 26.48 o -7 3 1 1415.36 1390.36 41.39 o -6 3 1 26.52 32.12 8.44 o -5 3 1 1686.87 1665.98 44.96 o -4 3 1 1498.62 1495.59 38.66 o -3 3 1 1037.89 1026.54 28.85 o -2 3 1 900.92 841.25 14.64 o -1 3 1 425.13 400.91 11.66 o 0 3 1 4894.26 5051.47 86.36 o 1 3 1 141.69 134.92 5.61 o 2 3 1 443.36 388.30 9.64 o 3 3 1 2733.82 2717.56 72.04 o 4 3 1 5880.65 5952.17 111.58 o 5 3 1 1216.27 1227.25 29.41 o 6 3 1 2071.44 2259.24 81.24 o 7 3 1 332.11 327.79 21.10 o 8 3 1 1031.46 1024.07 63.38 o 9 3 1 212.81 211.37 29.87 o -9 4 1 54.04 48.58 24.92 o -8 4 1 169.94 176.29 25.19 o -7 4 1 10.98 0.85 12.20 o -6 4 1 165.60 162.38 15.21 o -5 4 1 10.42 6.27 5.29 o -4 4 1 550.40 556.83 20.83 o -3 4 1 684.55 670.14 16.41 o -2 4 1 42.15 48.78 4.13 o -1 4 1 1669.50 1654.25 31.55 o 0 4 1 696.42 735.39 13.09 o 1 4 1 760.86 801.00 22.18 o 2 4 1 2567.60 2732.47 35.93 o 3 4 1 162.17 158.80 8.14 o 4 4 1 84.40 94.71 7.66 o 5 4 1 191.31 212.68 12.07 o 6 4 1 827.75 837.69 31.31 o 7 4 1 52.49 35.27 10.26 o 8 4 1 54.24 38.21 14.89 o 9 4 1 20.03 32.49 16.27 o -9 5 1 9.51 6.60 13.51 o -8 5 1 754.88 678.81 42.82 o -7 5 1 2.59 5.64 6.75 o -6 5 1 2.75 1.88 4.52 o -5 5 1 221.68 249.51 13.79 o -4 5 1 191.03 163.09 10.24 o -3 5 1 402.41 383.19 11.61 o -2 5 1 500.36 469.05 11.19 o -1 5 1 149.70 135.20 7.28 o 0 5 1 1433.44 1415.82 20.14 o 1 5 1 2589.89 2484.56 40.96 o 2 5 1 433.64 400.96 12.06 o 3 5 1 1230.36 1264.56 38.09 o 4 5 1 1727.40 1728.82 35.17 o 5 5 1 2740.50 2709.06 51.99 o 6 5 1 94.87 95.28 15.13 o 7 5 1 470.31 447.29 38.74 o 8 5 1 66.47 75.73 25.89 o 9 5 1 289.87 332.22 52.66 o -9 6 1 64.11 49.05 18.64 o -8 6 1 15.86 21.67 12.67 o -7 6 1 58.01 59.90 16.56 o -6 6 1 177.02 184.25 13.86 o -5 6 1 56.70 61.31 8.30 o -4 6 1 0.00 0.00 3.26 o -3 6 1 251.73 255.47 9.99 o -2 6 1 127.45 126.68 6.82 o -1 6 1 0.62 4.30 2.75 o 0 6 1 638.07 625.94 14.81 o 1 6 1 1160.98 1220.29 21.00 o 2 6 1 44.02 51.21 4.48 o 3 6 1 56.86 71.24 7.00 o 4 6 1 211.21 236.66 11.77 o 5 6 1 50.28 43.19 9.38 o 6 6 1 417.19 415.91 23.57 o 7 6 1 22.14 26.59 9.85 o 8 6 1 74.51 91.39 16.37 o 9 6 1 0.91 14.17 19.88 o -9 7 1 354.57 390.94 38.95 o -8 7 1 463.86 500.81 54.52 o -7 7 1 324.27 335.46 31.47 o -6 7 1 422.18 447.42 31.84 o -5 7 1 805.79 808.51 33.91 o -4 7 1 1929.39 1912.33 36.26 o -3 7 1 1110.48 1135.20 21.00 o -2 7 1 2863.71 2780.22 30.40 o -1 7 1 3160.04 3128.04 48.69 o 0 7 1 4182.63 3852.01 205.80 o 1 7 1 14520.93 14795.91 356.77 o 2 7 1 2094.01 2116.36 33.68 o 3 7 1 3474.02 3645.65 65.43 o 4 7 1 1557.29 1606.21 38.05 o 5 7 1 2104.17 2053.05 47.75 o 6 7 1 229.34 253.96 20.45 o 7 7 1 814.85 765.66 34.63 o 8 7 1 497.57 540.12 39.92 o 9 7 1 204.03 195.97 46.14 o -9 8 1 0.00 0.00 13.45 o -8 8 1 32.00 34.10 16.05 o -7 8 1 545.21 498.01 46.84 o -6 8 1 21.52 10.69 10.24 o -5 8 1 144.03 156.38 15.32 o -4 8 1 306.82 341.70 15.31 o -3 8 1 836.15 867.08 19.31 o -2 8 1 398.61 394.95 16.64 o -1 8 1 103.21 129.27 9.08 o 0 8 1 34.15 33.25 7.21 o 1 8 1 332.38 351.96 17.53 o 2 8 1 91.62 90.26 6.71 o 3 8 1 559.71 617.89 19.10 o 4 8 1 118.30 101.93 12.61 o 5 8 1 122.17 137.23 15.18 o 6 8 1 52.44 45.40 11.44 o 7 8 1 37.46 54.68 16.85 o 8 8 1 0.70 0.00 11.68 o 9 8 1 0.02 5.27 20.62 o -9 9 1 55.34 44.53 19.35 o -8 9 1 329.05 392.14 38.22 o -7 9 1 107.90 114.55 22.52 o -6 9 1 1328.14 1344.27 92.23 o -5 9 1 3605.52 3713.95 67.32 o -4 9 1 1619.07 1076.50 394.08 o -3 9 1 2321.25 2145.29 201.73 o -2 9 1 423.92 385.82 18.92 o -1 9 1 1328.59 1297.35 36.51 o 0 9 1 653.36 579.53 21.59 o 1 9 1 42.81 25.58 5.20 o 2 9 1 1121.28 1102.56 21.01 o 3 9 1 171.44 156.14 11.37 o 4 9 1 1890.37 1950.27 46.09 o 5 9 1 414.74 435.52 29.64 o 6 9 1 243.09 251.06 27.59 o 7 9 1 1171.69 1104.41 78.85 o 8 9 1 488.28 449.40 48.69 o -8 10 1 5.07 0.00 12.03 o -7 10 1 279.07 256.99 31.22 o -6 10 1 56.28 45.11 15.55 o -5 10 1 3.28 2.20 7.97 o -4 10 1 564.86 592.42 26.57 o -3 10 1 221.73 117.79 48.74 o -2 10 1 22.15 21.17 5.72 o -1 10 1 44.22 61.05 7.85 o 0 10 1 129.90 96.06 31.79 o 1 10 1 738.13 766.20 28.00 o 2 10 1 489.87 505.43 18.74 o 3 10 1 37.72 34.58 7.04 o 4 10 1 41.78 48.03 10.22 o 5 10 1 113.00 114.58 15.28 o 6 10 1 136.90 123.09 22.65 o 7 10 1 990.38 924.84 51.98 o 8 10 1 179.63 165.87 29.41 o -8 11 1 4.41 0.00 12.51 o -7 11 1 264.95 281.04 33.15 o -6 11 1 65.88 47.17 16.04 o -5 11 1 479.14 455.99 33.85 o -4 11 1 7.70 7.97 6.78 o -3 11 1 54.98 23.81 12.94 o -2 11 1 474.38 501.41 19.72 o -1 11 1 1699.74 1663.14 37.16 o 0 11 1 1589.58 1103.42 388.45 o 1 11 1 571.69 543.28 23.73 o 2 11 1 558.69 584.20 25.00 o 3 11 1 403.01 419.76 19.52 o 4 11 1 447.39 455.96 24.82 o 5 11 1 159.38 180.93 24.73 o 6 11 1 183.99 178.40 26.51 o 7 11 1 9.55 4.71 12.50 o 8 11 1 591.82 606.07 78.77 o -8 12 1 46.57 46.86 19.63 o -7 12 1 177.58 159.31 27.88 o -6 12 1 136.07 141.97 24.91 o -5 12 1 47.82 39.80 18.02 o -4 12 1 578.81 622.65 29.30 o -3 12 1 603.79 626.10 28.33 o -2 12 1 33.43 33.01 7.21 o -1 12 1 333.07 339.74 16.79 o 0 12 1 0.02 0.00 3.62 o 1 12 1 988.75 1022.01 33.67 o 2 12 1 382.67 374.67 21.38 o 3 12 1 103.16 106.51 14.40 o 4 12 1 169.80 128.12 21.39 o 5 12 1 1012.95 990.52 50.90 o 6 12 1 111.80 81.22 20.46 o 7 12 1 8.78 0.20 11.71 o -7 13 1 125.24 157.93 33.34 o -6 13 1 1429.86 1402.16 65.29 o -5 13 1 87.12 73.05 20.32 o -4 13 1 2551.68 2567.94 106.81 o -3 13 1 507.11 567.89 28.32 o -2 13 1 1987.25 2055.26 50.51 o -1 13 1 535.67 522.57 21.85 o 0 13 1 528.48 552.36 26.03 o 1 13 1 115.19 111.38 14.00 o 2 13 1 68.78 74.07 12.60 o 3 13 1 1063.49 1075.36 56.93 o 4 13 1 121.33 135.72 22.73 o 5 13 1 885.26 918.83 73.28 o 6 13 1 342.70 387.35 37.89 o 7 13 1 147.77 130.93 27.05 o -7 14 1 131.74 109.74 26.42 o -6 14 1 34.24 22.81 15.15 o -5 14 1 18.35 17.12 13.13 o -4 14 1 2.99 0.00 8.34 o -3 14 1 2.73 5.62 7.40 o -2 14 1 9.29 0.68 6.38 o -1 14 1 131.17 103.18 18.30 o 0 14 1 901.59 872.13 36.94 o 1 14 1 7.08 9.31 7.09 o 2 14 1 326.53 328.52 22.36 o 3 14 1 199.63 189.69 25.02 o 4 14 1 326.32 340.48 33.09 o 5 14 1 39.74 48.31 17.51 o 6 14 1 1.13 12.83 13.55 o 7 14 1 203.36 184.53 32.14 o -6 15 1 334.87 366.04 39.62 o -5 15 1 187.12 227.45 31.02 o -4 15 1 375.83 395.64 35.34 o -3 15 1 1261.99 1347.76 45.98 o -2 15 1 443.91 448.33 26.69 o -1 15 1 439.09 420.81 31.78 o 0 15 1 640.17 646.57 30.64 o 1 15 1 112.49 130.62 16.35 o 2 15 1 781.37 790.97 64.42 o 3 15 1 3.28 2.68 9.96 o 4 15 1 55.72 58.52 18.51 o 5 15 1 81.10 77.41 20.72 o 6 15 1 239.70 245.63 34.77 o -5 16 1 68.92 60.10 19.50 o -4 16 1 72.67 53.62 26.41 o -3 16 1 54.77 32.58 15.20 o -2 16 1 208.36 209.05 26.04 o -1 16 1 22.83 18.48 10.96 o 0 16 1 366.25 364.81 52.44 o 1 16 1 193.63 186.40 19.54 o 2 16 1 2.34 0.00 9.48 o 3 16 1 46.95 54.21 20.25 o 4 16 1 5.23 7.29 11.51 o 5 16 1 0.62 0.00 11.85 o -5 17 1 304.24 308.34 85.71 o -4 17 1 386.28 437.29 40.15 o -3 17 1 723.69 720.74 68.24 o -2 17 1 257.60 248.09 29.13 o -1 17 1 317.03 303.23 30.90 o 0 17 1 211.31 233.17 28.30 o 1 17 1 698.88 678.48 50.85 o 2 17 1 457.44 441.62 36.39 o 3 17 1 224.42 196.50 29.41 o 4 17 1 22.78 30.71 16.60 o 5 17 1 116.37 100.62 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