#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:46:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181289 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/67/2236703.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_2236703_Fobs loop_ _publ_author_name 'Chen, Lei' _publ_section_title ; (\m~2~-Chlorido)-(\m~2~-pyridine-2-carboxylato-1:2\kN,O:O)-dichlorido(ethanol-\kO)bis[N-hydroxy-1-(pyridin-2-yl)methanimine-\k^2^N,N']dicobalt(II) ; _journal_coeditor_code WM2687 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1365 _journal_page_last m1366 _journal_volume 68 _journal_year 2012 _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 99.230 _cell_angle_gamma 90.000 _cell_length_a 8.7443 _cell_length_b 18.1440 _cell_length_c 16.6433 _exptl_crystal_F_000 1288.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file wm2687Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.00 _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 11737.88 11994.81 900.62 o 2 0 0 19830.77 18849.83 1180.96 o 3 0 0 4612.87 4746.51 296.42 o 4 0 0 1893.14 1721.04 96.37 o 5 0 0 1200.66 1141.19 64.70 o 6 0 0 2542.15 2455.18 183.43 o 7 0 0 1038.90 1039.69 118.09 o 8 0 0 1526.16 1590.26 177.94 o 9 0 0 824.24 896.87 102.13 o 10 0 0 545.85 580.89 67.82 o 1 1 0 21050.38 21937.21 1051.60 o 2 1 0 440.47 427.37 19.61 o 3 1 0 1326.44 1394.15 57.89 o 4 1 0 23.23 16.55 3.24 o 5 1 0 42.71 39.94 2.62 o 6 1 0 205.48 239.62 13.75 o 7 1 0 601.52 611.63 49.09 o 8 1 0 1278.41 1365.30 108.33 o 9 1 0 296.39 343.11 28.78 o 10 1 0 18.49 15.96 6.77 o 0 2 0 7311.12 7382.40 445.04 o 1 2 0 6870.55 6713.75 334.07 o 2 2 0 8834.98 9302.85 411.09 o 3 2 0 1952.43 1728.77 85.69 o 4 2 0 23158.83 23015.26 1050.34 o 5 2 0 0.10 13.53 5.94 o 6 2 0 5886.35 5617.46 358.41 o 7 2 0 1512.24 1530.83 119.61 o 8 2 0 60.68 48.66 11.57 o 9 2 0 508.23 537.05 44.01 o 10 2 0 109.35 89.12 10.99 o 1 3 0 2255.14 2284.85 103.40 o 2 3 0 6668.99 6699.97 336.28 o 3 3 0 1727.88 1465.49 86.31 o 4 3 0 5097.28 4896.07 243.94 o 5 3 0 12548.00 12518.74 624.05 o 6 3 0 10.61 25.17 9.13 o 7 3 0 361.42 348.58 28.49 o 8 3 0 1857.96 1899.14 149.23 o 9 3 0 237.29 244.96 21.72 o 10 3 0 1.45 0.84 5.90 o 0 4 0 5234.15 5064.23 256.72 o 1 4 0 1501.56 1502.46 70.25 o 2 4 0 262.95 294.79 12.71 o 3 4 0 48.68 49.07 11.21 o 4 4 0 27.63 32.14 5.17 o 5 4 0 1013.28 828.63 47.96 o 6 4 0 37.08 46.88 5.03 o 7 4 0 892.37 878.95 70.53 o 8 4 0 641.88 723.86 58.96 o 9 4 0 568.26 632.94 51.62 o 10 4 0 78.99 110.37 12.37 o 1 5 0 10145.53 10242.95 487.80 o 2 5 0 2206.65 2043.83 96.63 o 3 5 0 88.07 66.60 7.61 o 4 5 0 1003.47 1031.41 60.19 o 5 5 0 8.34 15.28 4.72 o 6 5 0 385.06 390.61 27.09 o 7 5 0 749.64 769.62 61.22 o 8 5 0 424.75 419.81 35.26 o 9 5 0 1109.59 1241.31 99.02 o 0 6 0 6159.86 5778.88 333.65 o 1 6 0 219.57 227.26 11.19 o 2 6 0 495.43 495.51 30.74 o 3 6 0 991.01 981.65 52.28 o 4 6 0 3397.94 3281.02 187.95 o 5 6 0 557.22 529.33 31.54 o 6 6 0 82.75 88.92 7.61 o 7 6 0 66.38 86.27 9.30 o 8 6 0 27.38 31.92 15.96 o 9 6 0 82.46 110.61 12.12 o 1 7 0 17.35 16.89 1.93 o 2 7 0 39.18 54.84 3.43 o 3 7 0 13534.17 12962.58 606.46 o 4 7 0 944.71 817.67 41.29 o 5 7 0 4775.67 4853.83 278.19 o 6 7 0 488.51 437.29 30.56 o 7 7 0 655.57 689.24 47.75 o 8 7 0 10.61 10.37 10.37 o 9 7 0 269.14 325.00 28.49 o 0 8 0 52.92 117.04 32.71 o 1 8 0 0.10 1.78 1.46 o 2 8 0 2709.16 2579.80 122.32 o 3 8 0 2.07 9.04 2.74 o 4 8 0 2383.76 2321.20 121.62 o 5 8 0 249.71 246.54 43.53 o 6 8 0 116.42 125.87 24.59 o 7 8 0 278.66 280.25 20.55 o 8 8 0 6.54 7.94 7.58 o 9 8 0 289.45 302.00 26.80 o 1 9 0 9774.34 9289.79 399.47 o 2 9 0 936.06 882.64 38.30 o 3 9 0 44.32 39.19 7.18 o 4 9 0 176.09 176.59 11.91 o 5 9 0 628.06 668.54 45.32 o 6 9 0 350.26 326.32 57.93 o 7 9 0 1262.79 1284.93 88.61 o 8 9 0 297.87 278.91 24.54 o 9 9 0 785.14 808.91 66.29 o 0 10 0 621.57 408.36 29.27 o 1 10 0 4830.24 4284.37 204.77 o 2 10 0 9027.12 8962.23 419.28 o 3 10 0 327.30 301.66 19.50 o 4 10 0 2843.25 2784.22 167.74 o 5 10 0 1533.64 1446.98 98.33 o 6 10 0 2315.62 2304.48 155.73 o 7 10 0 2.28 7.63 6.31 o 8 10 0 1144.29 1248.42 99.02 o 9 10 0 69.04 69.41 10.34 o 1 11 0 809.52 768.15 36.75 o 2 11 0 8864.57 8598.22 371.74 o 3 11 0 154.78 179.68 12.06 o 4 11 0 10.64 12.48 4.05 o 5 11 0 87.66 69.14 17.89 o 6 11 0 18.09 17.88 9.56 o 7 11 0 488.78 579.83 41.03 o 8 11 0 5.42 11.65 7.04 o 0 12 0 1185.95 1037.04 88.88 o 1 12 0 3733.48 3826.45 201.66 o 2 12 0 2703.87 2673.82 127.47 o 3 12 0 141.43 144.91 10.42 o 4 12 0 2156.46 2132.69 128.87 o 5 12 0 301.84 316.56 53.72 o 6 12 0 5.46 3.75 4.80 o 7 12 0 140.69 149.81 25.57 o 8 12 0 308.84 306.06 23.15 o 1 13 0 860.19 845.49 52.56 o 2 13 0 641.42 594.30 32.10 o 3 13 0 1661.92 1551.74 94.33 o 4 13 0 2808.99 2815.08 168.14 o 5 13 0 1447.10 1441.47 122.96 o 6 13 0 340.86 387.28 71.41 o 7 13 0 85.45 102.94 16.93 o 8 13 0 157.58 177.15 15.50 o 0 14 0 190.71 191.79 19.15 o 1 14 0 6.72 15.09 5.76 o 2 14 0 25.41 26.23 4.31 o 3 14 0 1521.38 1457.13 105.96 o 4 14 0 338.99 350.52 22.88 o 5 14 0 40.11 61.03 13.96 o 6 14 0 716.69 767.35 53.65 o 7 14 0 809.40 921.16 64.77 o 1 15 0 10.72 14.01 5.66 o 2 15 0 1789.99 1731.72 125.89 o 3 15 0 1068.15 1033.05 76.26 o 4 15 0 34.97 19.27 8.68 o 5 15 0 1011.93 1008.25 88.67 o 6 15 0 124.64 126.94 27.43 o 7 15 0 849.88 922.03 64.30 o 0 16 0 2973.56 3003.01 255.53 o 1 16 0 3499.74 3435.73 207.35 o 2 16 0 65.63 62.65 12.32 o 3 16 0 1185.16 1280.48 93.27 o 4 16 0 12.37 0.00 5.61 o 5 16 0 152.39 173.91 31.52 o 6 16 0 67.84 62.91 13.47 o 1 17 0 2196.28 2219.59 160.50 o 2 17 0 1751.36 1739.17 125.17 o 3 17 0 261.52 265.45 22.17 o 4 17 0 54.58 40.25 7.86 o 5 17 0 1.83 13.46 11.17 o 6 17 0 265.26 279.80 75.17 o 0 18 0 174.07 133.84 20.75 o 1 18 0 529.60 552.99 41.89 o 2 18 0 230.66 270.87 22.84 o 3 18 0 818.72 809.49 59.83 o 4 18 0 156.13 160.92 22.13 o 5 18 0 231.43 253.09 42.69 o 1 19 0 435.97 436.64 34.15 o 2 19 0 884.84 861.89 64.53 o 3 19 0 311.68 317.76 26.15 o 4 19 0 62.35 37.88 11.17 o 0 20 0 338.55 307.95 30.65 o 1 20 0 48.87 49.46 9.37 o 2 20 0 297.99 319.67 25.89 o 3 20 0 110.10 107.96 12.85 o 1 21 0 217.19 212.24 19.59 o 2 21 0 122.02 99.33 12.33 o -10 1 1 0.02 6.46 6.78 o -9 1 1 468.94 460.26 37.80 o -8 1 1 14.10 15.16 5.08 o -7 1 1 1170.45 1063.30 84.63 o -6 1 1 169.76 175.54 8.23 o -5 1 1 7410.46 7480.41 296.45 o -4 1 1 68.17 61.53 3.08 o -3 1 1 1200.71 1149.16 46.16 o -2 1 1 12613.91 12792.63 570.83 o -1 1 1 34083.25 35016.06 3824.45 o 1 1 1 36566.86 36885.99 1973.92 o 2 1 1 2109.73 2055.78 97.64 o 3 1 1 44.80 85.64 4.93 o 4 1 1 1891.15 1750.91 79.64 o 5 1 1 11275.92 12068.83 502.12 o 6 1 1 1348.06 1146.20 91.40 o 7 1 1 965.06 862.57 68.27 o 8 1 1 1.01 0.00 5.08 o 9 1 1 389.21 418.26 34.98 o 10 1 1 5.66 11.83 12.37 o -10 2 1 49.44 39.16 7.33 o -9 2 1 12.28 12.80 5.90 o -8 2 1 342.23 332.15 27.92 o -7 2 1 586.03 514.68 41.47 o -6 2 1 573.07 580.03 38.24 o -5 2 1 2004.14 2031.59 84.92 o -4 2 1 178.40 229.56 9.59 o -3 2 1 131.12 122.98 5.75 o -2 2 1 4002.68 3958.94 194.25 o -1 2 1 254.66 281.92 12.34 o 0 2 1 7891.65 8487.72 420.05 o 1 2 1 5444.77 5558.88 274.43 o 2 2 1 9065.54 9528.69 537.78 o 3 2 1 22.33 21.16 3.07 o 4 2 1 1.25 19.22 5.59 o 5 2 1 297.92 338.77 17.69 o 6 2 1 3784.99 4066.48 319.06 o 7 2 1 71.16 62.16 7.60 o 8 2 1 60.84 62.39 8.17 o 9 2 1 0.03 0.00 5.34 o 10 2 1 30.62 53.14 9.03 o -10 3 1 2.70 3.03 5.56 o -9 3 1 237.08 255.42 22.28 o -8 3 1 19.53 36.25 7.98 o -7 3 1 73.85 93.05 9.30 o -6 3 1 260.50 257.90 15.74 o -5 3 1 9333.22 9429.11 429.96 o -4 3 1 1011.00 1049.85 48.36 o -3 3 1 367.01 370.77 18.30 o -2 3 1 5400.15 5510.33 235.38 o -1 3 1 1681.90 1713.20 75.67 o 0 3 1 408.33 366.89 18.18 o 1 3 1 302.80 438.48 19.97 o 2 3 1 3868.96 3813.98 188.54 o 3 3 1 2943.13 2879.34 165.30 o 4 3 1 104.62 134.06 15.08 o 5 3 1 3433.63 3482.27 201.21 o 6 3 1 1350.15 1247.44 99.30 o 7 3 1 15.84 12.53 10.37 o 8 3 1 27.23 42.63 7.04 o 9 3 1 1.14 0.40 5.64 o 10 3 1 17.37 25.27 7.60 o -10 4 1 9.45 17.62 6.47 o -9 4 1 452.14 439.64 36.67 o -8 4 1 378.94 413.20 34.70 o -7 4 1 620.65 693.79 55.57 o -6 4 1 3652.55 3382.65 195.45 o -5 4 1 164.62 194.97 9.68 o -4 4 1 5101.84 5182.80 257.65 o -3 4 1 1386.52 1152.55 66.13 o -2 4 1 59.50 54.02 5.16 o -1 4 1 73.91 89.62 3.81 o 0 4 1 6386.14 6537.88 276.33 o 1 4 1 343.95 300.72 17.16 o 2 4 1 28.20 47.40 3.21 o 3 4 1 5118.62 5176.06 301.31 o 4 4 1 12736.30 12350.36 710.82 o 5 4 1 3153.73 3225.28 218.07 o 6 4 1 1144.07 1086.85 86.61 o 7 4 1 941.63 921.29 74.19 o 8 4 1 53.28 45.38 7.33 o 9 4 1 19.70 34.75 13.56 o -10 5 1 2.14 11.62 10.37 o -9 5 1 401.05 430.41 35.53 o -8 5 1 1644.72 1690.01 132.59 o -7 5 1 652.30 640.79 44.68 o -6 5 1 215.83 229.29 14.41 o -5 5 1 242.84 292.82 17.52 o -4 5 1 403.99 423.87 24.91 o -3 5 1 241.53 188.25 15.35 o -2 5 1 1403.98 1342.84 71.37 o -1 5 1 1832.67 1741.27 74.97 o 0 5 1 2346.96 2482.61 107.47 o 1 5 1 4648.84 4574.85 214.48 o 2 5 1 4732.92 4605.17 237.66 o 3 5 1 10.32 17.11 3.93 o 4 5 1 123.55 143.63 23.30 o 5 5 1 1702.91 1535.14 104.41 o 6 5 1 774.89 774.46 53.08 o 7 5 1 280.60 301.70 25.10 o 8 5 1 698.95 738.99 60.09 o 9 5 1 901.79 1051.26 83.78 o -9 6 1 318.81 367.65 31.31 o -8 6 1 128.27 119.23 12.12 o -7 6 1 431.18 416.17 29.52 o -6 6 1 100.81 127.79 9.89 o -5 6 1 2144.90 1908.46 110.23 o -4 6 1 2067.45 2037.09 107.09 o -3 6 1 1450.77 1572.40 83.33 o -2 6 1 715.09 611.76 30.97 o -1 6 1 1895.36 1895.30 83.05 o 0 6 1 22509.24 21156.68 981.62 o 1 6 1 3232.61 3427.98 158.43 o 2 6 1 2059.90 1980.32 104.23 o 3 6 1 3060.45 2872.54 133.81 o 4 6 1 683.34 837.33 48.54 o 5 6 1 1258.73 1267.70 85.25 o 6 6 1 556.04 490.43 34.39 o 7 6 1 167.31 188.31 16.93 o 8 6 1 1660.64 1780.07 140.77 o 9 6 1 41.81 34.60 8.17 o -9 7 1 216.70 269.01 23.97 o -8 7 1 393.39 400.37 33.57 o -7 7 1 58.45 54.57 12.11 o -6 7 1 3006.06 2962.95 201.34 o -5 7 1 1776.26 1746.58 92.99 o -4 7 1 5781.09 5477.86 289.26 o -3 7 1 255.37 215.19 11.70 o -2 7 1 2028.53 1932.39 84.33 o -1 7 1 1310.59 1254.31 59.13 o 0 7 1 20114.07 19390.80 998.54 o 1 7 1 5944.06 6002.97 279.03 o 2 7 1 5868.64 5761.52 268.24 o 3 7 1 238.64 250.31 12.78 o 4 7 1 304.50 287.58 17.11 o 5 7 1 821.56 804.98 55.62 o 6 7 1 1305.12 1404.57 95.15 o 7 7 1 248.74 253.89 19.05 o 8 7 1 267.41 319.56 42.69 o 9 7 1 874.05 980.73 79.27 o -9 8 1 8.00 11.10 12.77 o -8 8 1 169.10 207.68 18.59 o -7 8 1 93.91 111.93 9.59 o -6 8 1 1295.86 1186.82 81.42 o -5 8 1 0.91 10.51 3.45 o -4 8 1 11768.34 11674.75 468.48 o -3 8 1 15276.73 14498.70 581.88 o -2 8 1 20.20 31.70 2.80 o -1 8 1 943.53 963.59 46.50 o 0 8 1 5521.36 5541.45 237.98 o 1 8 1 7716.73 7602.49 357.18 o 2 8 1 12077.83 12478.52 584.77 o 3 8 1 255.96 321.71 15.88 o 4 8 1 14188.20 14000.97 841.75 o 5 8 1 1722.20 1743.06 119.45 o 6 8 1 149.74 119.77 21.79 o 7 8 1 359.17 399.19 31.65 o 8 8 1 4.28 0.42 5.90 o 9 8 1 55.83 54.20 10.37 o -9 9 1 14.82 21.78 11.17 o -8 9 1 240.46 259.38 22.85 o -7 9 1 455.76 474.38 33.74 o -6 9 1 668.67 648.93 44.96 o -5 9 1 11167.56 10786.62 646.25 o -4 9 1 3318.47 2945.03 176.88 o -3 9 1 10169.96 9682.81 387.69 o -2 9 1 1875.40 1803.80 94.76 o -1 9 1 169.94 82.78 5.85 o 0 9 1 1780.45 1656.00 78.37 o 1 9 1 2983.71 3009.16 140.28 o 2 9 1 4379.84 4413.10 206.80 o 3 9 1 15149.33 14929.04 697.07 o 4 9 1 1034.22 1170.13 71.37 o 5 9 1 2202.08 2268.94 153.30 o 6 9 1 267.95 228.01 37.32 o 7 9 1 278.38 299.68 22.52 o 8 9 1 273.16 325.94 28.49 o 9 9 1 10.32 30.43 8.05 o -9 10 1 232.23 267.63 24.24 o -8 10 1 25.43 36.15 7.84 o -7 10 1 145.04 121.61 10.93 o -6 10 1 3.76 5.00 4.23 o -5 10 1 513.17 533.78 32.56 o -4 10 1 126.40 128.60 12.67 o -3 10 1 448.04 411.98 25.60 o -2 10 1 323.74 328.03 18.37 o -1 10 1 46.90 51.40 4.31 o 0 10 1 7178.18 6634.81 267.18 o 1 10 1 14530.69 13981.42 601.97 o 2 10 1 1193.47 1197.91 56.02 o 3 10 1 855.93 785.07 37.54 o 4 10 1 274.17 295.69 18.95 o 5 10 1 461.49 447.88 31.60 o 6 10 1 12.75 5.09 4.39 o 7 10 1 21.13 13.17 7.25 o 8 10 1 565.57 676.73 54.72 o -8 11 1 1005.15 1047.30 84.35 o -7 11 1 5.95 3.54 5.03 o -6 11 1 15.65 16.55 5.02 o -5 11 1 1.44 0.00 3.70 o -4 11 1 350.44 349.03 22.63 o -3 11 1 4979.80 4611.40 277.38 o -2 11 1 410.15 396.08 22.13 o -1 11 1 4094.65 3772.92 199.45 o 0 11 1 1339.13 1216.52 58.80 o 1 11 1 4701.31 4355.06 174.79 o 2 11 1 2735.59 2588.73 122.65 o 3 11 1 1637.01 1675.94 79.00 o 4 11 1 597.34 602.78 37.98 o 5 11 1 0.22 1.43 4.27 o 6 11 1 86.73 96.67 14.55 o 7 11 1 1539.07 1597.54 109.55 o 8 11 1 25.10 30.51 8.17 o -8 12 1 0.98 1.74 5.75 o -7 12 1 152.90 162.18 13.72 o -6 12 1 204.34 201.23 15.90 o -5 12 1 968.91 953.42 65.62 o -4 12 1 694.78 635.76 40.09 o -3 12 1 95.14 92.61 14.41 o -2 12 1 530.62 522.32 28.53 o -1 12 1 1264.32 1280.29 67.42 o 0 12 1 966.73 941.86 56.83 o 1 12 1 703.83 656.28 31.75 o 2 12 1 1349.36 1419.79 61.29 o 3 12 1 1201.86 1197.15 52.51 o 4 12 1 3283.91 3244.93 197.40 o 5 12 1 124.26 103.89 10.02 o 6 12 1 132.72 143.95 28.79 o 7 12 1 772.94 869.55 60.37 o 8 12 1 751.83 812.89 66.29 o -8 13 1 401.96 430.76 31.48 o -7 13 1 975.36 1000.59 68.98 o -6 13 1 50.68 54.20 7.34 o -5 13 1 202.13 181.02 14.58 o -4 13 1 2645.19 2671.08 161.23 o -3 13 1 879.13 836.71 51.33 o -2 13 1 51.25 59.71 5.34 o -1 13 1 28.81 17.67 8.33 o 0 13 1 95.29 87.26 7.52 o 1 13 1 405.66 378.95 24.39 o 2 13 1 3.28 4.08 2.52 o 3 13 1 2604.83 2479.46 117.16 o 4 13 1 550.16 542.72 33.99 o 5 13 1 1747.72 1751.99 150.54 o 6 13 1 1029.55 1124.28 77.38 o 7 13 1 5.13 6.17 6.28 o 8 13 1 221.84 243.38 19.32 o -7 14 1 152.48 185.17 31.79 o -6 14 1 606.89 602.76 98.47 o -5 14 1 10.69 4.96 6.32 o -4 14 1 517.37 516.28 38.84 o -3 14 1 297.21 296.57 18.82 o -2 14 1 909.62 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