#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/36/2203605.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_2203605_Fobs loop_ _publ_author_name 'Gao, Shan' 'Lu, Zhen-Zhong' 'Huo, Li-Hua' 'Zhao, Hui' 'Zhao, Jing-Gui' _publ_section_title ; Dichlorobis(4-pyridone-\kO)cobalt(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m609 _journal_page_last m610 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.698 _cell_angle_gamma 90.000 _cell_length_a 13.1852 _cell_length_b 11.2287 _cell_length_c 8.7300 _exptl_crystal_F_000 644.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6034Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.21 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 10872.57 12155.25 66.34 o 4 0 0 21093.13 23161.79 11.52 o 6 0 0 10772.31 11118.79 137.31 o 8 0 0 6798.19 6892.23 34.74 o 10 0 0 10.18 49.60 6.87 o 12 0 0 352.07 351.71 9.26 o 14 0 0 568.73 500.86 71.34 o 16 0 0 27.98 47.21 12.85 o 3 1 0 815.53 900.65 38.88 o 5 1 0 18.86 30.06 5.75 o 7 1 0 2488.22 2416.35 7.52 o 9 1 0 258.35 271.29 3.85 o 11 1 0 344.30 335.69 11.28 o 13 1 0 39.54 32.34 5.48 o 15 1 0 182.55 156.71 19.94 o 0 2 0 47574.72 44147.33 66.93 o 2 2 0 9453.71 10445.25 14.45 o 4 2 0 2065.01 1856.01 10.39 o 6 2 0 4124.44 4058.30 13.18 o 8 2 0 949.61 930.37 8.02 o 10 2 0 921.19 897.29 6.17 o 12 2 0 1092.35 1061.72 14.02 o 14 2 0 169.72 164.15 12.37 o 16 2 0 11.51 21.56 13.60 o 1 3 0 1225.53 1177.35 7.63 o 3 3 0 3104.83 3323.53 71.32 o 5 3 0 99.43 103.91 2.89 o 7 3 0 6456.55 6475.98 34.19 o 9 3 0 1399.32 1377.18 13.67 o 11 3 0 210.13 234.00 5.09 o 13 3 0 54.99 59.71 4.49 o 15 3 0 203.48 218.03 5.25 o 0 4 0 2961.71 3286.64 13.98 o 2 4 0 2736.52 2686.96 17.47 o 4 4 0 17295.37 19146.90 82.87 o 6 4 0 1019.92 1045.03 13.46 o 8 4 0 21.53 24.68 3.21 o 10 4 0 3413.96 3358.62 39.91 o 12 4 0 1249.11 1249.67 25.80 o 14 4 0 12.57 12.33 4.74 o 1 5 0 439.49 478.34 3.83 o 3 5 0 2227.03 2003.80 21.01 o 5 5 0 621.91 562.56 5.61 o 7 5 0 430.94 524.21 4.32 o 9 5 0 754.22 761.91 8.32 o 11 5 0 375.64 363.94 2.99 o 13 5 0 23.26 23.96 3.51 o 15 5 0 7.12 5.81 4.57 o 0 6 0 705.70 720.90 6.06 o 2 6 0 187.17 172.92 1.65 o 4 6 0 871.28 795.59 8.50 o 6 6 0 2756.71 2817.77 27.05 o 8 6 0 1674.04 1636.37 23.90 o 10 6 0 586.01 594.42 4.30 o 12 6 0 105.36 119.84 3.57 o 14 6 0 15.17 16.17 5.24 o 1 7 0 987.17 1010.05 6.20 o 3 7 0 7508.65 7576.54 14.92 o 5 7 0 874.06 812.76 10.13 o 7 7 0 39.59 44.25 3.71 o 9 7 0 407.36 416.43 5.60 o 11 7 0 431.30 436.83 11.42 o 13 7 0 30.33 32.86 4.31 o 0 8 0 1848.60 1807.62 22.23 o 2 8 0 175.56 176.33 2.61 o 4 8 0 49.21 46.76 1.93 o 6 8 0 2143.38 2171.42 16.75 o 8 8 0 946.28 906.58 11.36 o 10 8 0 92.78 100.69 3.10 o 12 8 0 0.55 9.41 2.67 o 1 9 0 3967.31 3929.18 26.14 o 3 9 0 1042.27 1015.28 12.56 o 5 9 0 19.20 23.39 2.09 o 7 9 0 471.41 487.41 3.18 o 9 9 0 666.32 666.68 10.46 o 11 9 0 16.54 15.15 2.91 o 0 10 0 21.06 29.28 4.01 o 2 10 0 434.19 425.20 5.20 o 4 10 0 1175.93 1176.44 15.11 o 6 10 0 80.54 84.83 2.43 o 8 10 0 12.24 21.52 2.62 o 10 10 0 3.67 16.64 3.81 o 1 11 0 1667.49 1671.82 21.12 o 3 11 0 146.43 155.32 3.36 o 5 11 0 61.39 78.04 5.13 o 7 11 0 514.40 504.72 7.92 o 9 11 0 325.55 286.27 3.45 o 0 12 0 81.98 62.16 6.62 o 2 12 0 184.23 174.21 8.85 o 4 12 0 377.73 321.68 11.89 o 6 12 0 77.09 80.66 3.93 o 8 12 0 53.44 50.33 2.40 o 1 13 0 2.02 4.40 5.14 o 3 13 0 711.35 824.12 9.96 o 5 13 0 541.30 535.09 9.10 o 7 13 0 15.21 11.80 11.80 o 0 14 0 0.01 -1.07 11.06 o 2 14 0 0.70 -3.41 8.34 o 4 14 0 9.04 39.79 8.13 o -15 1 1 696.43 739.64 14.12 o -13 1 1 5.07 5.63 2.27 o -11 1 1 57.15 56.35 2.95 o -9 1 1 7719.00 7877.56 49.44 o -7 1 1 3370.07 3232.03 18.46 o -5 1 1 30.71 34.38 1.30 o -3 1 1 10171.98 10888.60 38.06 o -1 1 1 2604.07 3089.12 81.13 o 1 1 1 10496.56 11467.86 120.19 o 3 1 1 54388.46 54260.16 231.27 o 5 1 1 10486.79 11438.28 67.07 o 7 1 1 698.75 979.84 304.65 o 9 1 1 223.38 213.96 3.64 o 11 1 1 190.58 184.47 5.08 o 13 1 1 775.84 826.25 13.00 o 15 1 1 295.63 252.61 29.63 o -16 2 1 124.50 141.41 7.36 o -14 2 1 4.64 6.70 3.41 o -12 2 1 132.17 127.59 7.75 o -10 2 1 365.91 345.43 4.72 o -8 2 1 3886.13 3676.02 47.98 o -6 2 1 354.38 374.83 9.17 o -4 2 1 1154.50 1142.74 7.20 o -2 2 1 10905.50 12250.53 58.55 o 0 2 1 8466.33 9518.53 233.38 o 2 2 1 23928.64 26251.16 333.17 o 4 2 1 3180.63 3524.02 18.59 o 6 2 1 6450.33 6485.88 59.25 o 8 2 1 97.62 118.96 2.90 o 10 2 1 275.02 277.55 6.50 o 12 2 1 366.43 354.49 12.38 o 14 2 1 138.20 154.27 8.28 o -15 3 1 4.92 8.83 3.55 o -13 3 1 680.76 660.51 9.66 o -11 3 1 1399.90 1403.81 16.80 o -9 3 1 747.64 821.09 9.70 o -7 3 1 2635.43 2690.16 26.39 o -5 3 1 9587.51 10400.45 83.73 o -3 3 1 6620.46 7030.78 43.13 o -1 3 1 395.05 366.54 5.04 o 1 3 1 7291.11 7896.86 181.55 o 3 3 1 15272.41 16392.72 166.58 o 5 3 1 797.99 829.65 5.54 o 7 3 1 378.02 387.90 32.48 o 9 3 1 2435.75 2388.87 20.76 o 11 3 1 702.32 686.24 7.54 o 13 3 1 47.99 53.08 4.41 o 15 3 1 118.33 105.49 8.49 o -16 4 1 100.27 124.06 9.31 o -14 4 1 90.09 95.36 4.15 o -12 4 1 144.38 137.38 2.23 o -10 4 1 41.63 43.99 3.00 o -8 4 1 129.86 118.50 2.37 o -6 4 1 5274.88 5717.93 151.95 o -4 4 1 6813.72 7684.83 83.49 o -2 4 1 62.17 84.58 1.33 o 0 4 1 347.10 414.59 5.73 o 2 4 1 1045.51 971.42 17.63 o 4 4 1 968.20 971.79 16.37 o 6 4 1 7.17 13.05 2.18 o 8 4 1 4.84 5.33 2.91 o 10 4 1 970.54 954.01 8.30 o 12 4 1 412.01 407.55 9.41 o 14 4 1 2.85 -0.10 4.55 o -15 5 1 58.44 55.88 4.72 o -13 5 1 582.85 611.94 9.68 o -11 5 1 727.72 743.78 6.50 o -9 5 1 260.79 250.47 2.76 o -7 5 1 2106.87 2123.56 22.57 o -5 5 1 11017.69 11876.09 178.00 o -3 5 1 6719.92 7132.95 20.46 o -1 5 1 43.77 44.60 2.06 o 1 5 1 1051.73 996.59 13.97 o 3 5 1 4344.78 4287.83 97.40 o 5 5 1 12.43 13.45 1.72 o 7 5 1 162.73 145.64 2.49 o 9 5 1 2644.33 2679.82 21.63 o 11 5 1 694.79 708.42 8.75 o 13 5 1 19.08 18.07 5.63 o -14 6 1 8.88 12.02 4.19 o -12 6 1 973.53 1006.52 9.94 o -10 6 1 116.01 120.60 3.66 o -8 6 1 679.06 705.01 7.47 o -6 6 1 3544.93 3679.48 42.75 o -4 6 1 7933.58 8540.19 86.99 o -2 6 1 583.19 674.66 5.58 o 0 6 1 59.00 49.34 2.88 o 2 6 1 10886.76 11946.79 151.58 o 4 6 1 3516.24 3578.48 45.62 o 6 6 1 226.42 247.82 2.06 o 8 6 1 127.51 123.59 3.62 o 10 6 1 1737.74 1740.72 18.07 o 12 6 1 45.81 44.60 3.12 o 14 6 1 47.63 50.27 4.56 o -13 7 1 8.64 14.00 4.05 o -11 7 1 24.67 35.19 4.05 o -9 7 1 1508.99 1496.60 10.54 o -7 7 1 811.25 786.96 13.55 o -5 7 1 90.19 104.22 2.23 o -3 7 1 3524.14 3505.58 15.41 o -1 7 1 5363.18 5097.14 34.11 o 1 7 1 17.53 20.27 1.64 o 3 7 1 289.05 272.48 4.69 o 5 7 1 716.29 700.76 6.14 o 7 7 1 1785.60 1751.62 13.47 o 9 7 1 295.24 293.18 5.41 o 11 7 1 29.45 31.57 2.90 o 13 7 1 126.03 119.61 7.03 o -14 8 1 2.75 6.26 4.58 o -12 8 1 167.11 192.58 4.71 o -10 8 1 303.79 294.42 4.28 o -8 8 1 277.29 272.83 5.13 o -6 8 1 542.46 531.10 7.58 o -4 8 1 109.24 103.06 1.79 o -2 8 1 862.52 861.95 6.33 o 0 8 1 4768.92 4901.84 45.45 o 2 8 1 2031.25 1925.69 8.58 o 4 8 1 1275.54 1215.97 12.14 o 6 8 1 1792.48 1804.61 20.04 o 8 8 1 226.26 216.51 3.80 o 10 8 1 8.39 16.76 4.40 o 12 8 1 75.18 76.52 3.23 o -13 9 1 33.95 35.71 4.37 o -11 9 1 5.82 5.92 2.95 o -9 9 1 280.74 270.26 4.08 o -7 9 1 112.78 118.09 2.38 o -5 9 1 343.38 315.63 5.44 o -3 9 1 465.90 430.23 5.16 o -1 9 1 5478.83 5409.14 62.20 o 1 9 1 172.75 165.95 4.07 o 3 9 1 667.12 627.04 9.76 o 5 9 1 954.09 957.24 9.35 o 7 9 1 1517.11 1501.51 12.92 o 9 9 1 0.59 6.56 2.69 o 11 9 1 2.33 6.49 3.12 o -12 10 1 3.77 7.72 4.87 o -10 10 1 148.13 149.07 4.18 o -8 10 1 1679.38 1628.36 39.31 o -6 10 1 506.54 474.01 7.31 o -4 10 1 65.53 57.84 2.93 o -2 10 1 1041.68 1052.00 14.53 o 0 10 1 3142.31 3170.92 39.08 o 2 10 1 243.68 244.12 6.22 o 4 10 1 714.90 723.88 10.61 o 6 10 1 2090.03 1989.26 41.45 o 8 10 1 22.81 22.99 2.46 o 10 10 1 54.22 54.37 2.89 o -11 11 1 46.60 60.53 4.26 o -9 11 1 200.01 192.52 5.18 o -7 11 1 1.49 5.14 2.62 o -5 11 1 231.98 227.36 7.57 o -3 11 1 0.71 3.54 2.52 o -1 11 1 13.33 14.08 2.61 o 1 11 1 471.77 476.14 9.71 o 3 11 1 325.11 336.42 9.84 o 5 11 1 57.58 47.71 2.38 o 7 11 1 2.49 1.42 2.56 o 9 11 1 23.81 26.01 2.84 o -8 12 1 478.67 446.66 9.92 o -6 12 1 530.32 531.16 4.91 o -4 12 1 253.44 292.51 6.06 o -2 12 1 293.70 280.30 4.44 o 0 12 1 423.99 397.98 9.50 o 2 12 1 293.35 327.51 11.90 o 4 12 1 297.06 331.44 7.86 o 6 12 1 243.83 226.61 6.36 o 8 12 1 66.84 55.54 8.67 o -7 13 1 35.10 38.61 7.16 o -5 13 1 83.34 87.53 14.04 o -3 13 1 0.02 1.98 5.25 o -1 13 1 117.78 104.34 9.04 o 1 13 1 46.02 53.86 6.22 o 3 13 1 170.90 152.31 7.87 o 5 13 1 8.12 9.68 4.16 o -4 14 1 419.81 433.44 15.09 o -2 14 1 136.88 154.10 7.03 o 0 14 1 113.76 136.38 11.05 o 2 14 1 155.32 171.41 8.66 o -16 0 2 594.71 628.55 19.87 o -12 0 2 733.50 700.30 19.05 o -10 0 2 2824.44 2732.81 51.85 o -8 0 2 1734.90 1614.96 27.72 o -6 0 2 382.69 382.94 4.18 o -4 0 2 2899.01 2958.52 106.75 o -2 0 2 34402.71 32368.55 378.53 o 0 0 2 4406.78 4118.53 6.13 o 2 0 2 15798.08 17202.63 10.53 o 4 0 2 20572.21 22351.23 178.92 o 6 0 2 44047.02 47841.33 424.25 o 8 0 2 14.95 20.47 6.57 o 10 0 2 316.81 301.38 6.06 o 12 0 2 1165.15 1203.90 33.02 o 14 0 2 163.15 159.87 12.25 o -15 1 2 29.00 37.72 7.15 o -13 1 2 445.81 426.81 5.44 o -11 1 2 20.09 24.08 3.88 o -9 1 2 2441.19 2367.09 24.11 o -7 1 2 63.95 60.59 1.32 o -5 1 2 753.03 706.12 4.51 o -3 1 2 9044.85 10182.30 44.74 o -1 1 2 2102.12 2166.63 10.96 o 1 1 2 1994.58 1936.90 5.76 o 3 1 2 128.42 102.73 2.50 o 5 1 2 164.99 133.03 2.60 o 7 1 2 324.11 308.12 3.68 o 9 1 2 98.68 103.89 3.57 o 11 1 2 144.33 140.24 8.93 o 13 1 2 111.61 127.08 6.50 o 15 1 2 6.22 10.08 8.82 o -16 2 2 385.48 415.04 20.05 o -14 2 2 570.35 535.87 11.75 o -12 2 2 620.73 622.24 8.71 o -10 2 2 534.75 520.58 6.77 o -8 2 2 2172.69 2104.92 12.96 o -6 2 2 8450.34 9127.95 20.42 o -4 2 2 4016.21 4008.84 50.08 o -2 2 2 2249.60 2346.03 54.91 o 0 2 2 8749.50 9037.28 98.75 o 2 2 2 2490.82 2372.03 32.56 o 4 2 2 4894.24 4969.37 60.06 o 6 2 2 8052.73 8365.48 96.25 o 8 2 2 1239.53 1168.74 17.84 o 10 2 2 207.20 203.19 8.60 o 12 2 2 210.01 225.17 7.33 o 14 2 2 58.71 61.21 6.59 o -15 3 2 73.98 90.46 6.35 o -13 3 2 59.14 69.27 3.08 o -11 3 2 130.27 134.90 4.18 o -9 3 2 2866.60 2966.99 29.91 o -7 3 2 1.47 6.70 2.65 o -5 3 2 58.99 48.98 1.25 o -3 3 2 21748.59 24664.00 135.82 o -1 3 2 10066.58 11472.79 157.73 o 1 3 2 3491.68 3727.85 118.24 o 3 3 2 86.06 102.93 1.84 o 5 3 2 1168.94 1002.55 12.44 o 7 3 2 16.69 21.37 2.72 o 9 3 2 174.69 173.17 4.48 o 11 3 2 169.24 178.97 5.39 o 13 3 2 340.97 356.82 9.29 o -16 4 2 6.17 2.08 9.58 o -14 4 2 577.08 579.26 12.75 o -12 4 2 1269.45 1269.22 16.93 o -10 4 2 2.58 5.58 2.87 o -8 4 2 564.44 563.87 1.94 o -6 4 2 17421.64 19098.67 108.17 o -4 4 2 8509.01 9290.44 55.03 o -2 4 2 109.00 112.87 1.12 o 0 4 2 11127.27 12193.08 245.43 o 2 4 2 14118.09 15498.78 310.68 o 4 4 2 57.68 48.85 2.63 o 6 4 2 12.84 26.93 4.91 o 8 4 2 2513.52 2430.16 23.04 o 10 4 2 961.57 943.78 7.63 o 12 4 2 0.99 0.05 5.02 o 14 4 2 57.46 65.94 5.91 o -15 5 2 130.89 129.99 4.17 o -13 5 2 1368.60 1363.08 28.23 o -11 5 2 11.87 15.28 3.11 o -9 5 2 1.44 19.01 9.17 o -7 5 2 1801.26 1707.40 16.92 o -5 5 2 1259.52 1099.89 7.93 o -3 5 2 1128.34 1386.97 4.34 o -1 5 2 3194.01 3446.49 36.70 o 1 5 2 2253.98 2088.57 46.41 o 3 5 2 221.95 180.37 3.74 o 5 5 2 11.26 19.90 2.23 o 7 5 2 844.04 833.24 4.12 o 9 5 2 404.07 392.19 4.74 o 11 5 2 1.31 0.91 4.20 o 13 5 2 49.24 56.02 4.91 o -14 6 2 20.56 30.35 4.10 o -12 6 2 1011.76 1044.56 13.52 o -10 6 2 760.14 744.02 13.95 o -8 6 2 338.31 301.41 6.28 o -6 6 2 1835.51 1781.13 14.85 o -4 6 2 3678.69 3659.25 17.91 o -2 6 2 4975.43 5065.52 27.94 o 0 6 2 4788.08 4785.31 37.39 o 2 6 2 554.93 516.19 10.99 o 4 6 2 90.19 79.91 2.95 o 6 6 2 422.71 406.73 5.01 o 8 6 2 118.80 135.82 3.41 o 10 6 2 117.36 113.87 4.60 o 12 6 2 289.84 250.77 5.03 o -13 7 2 797.50 827.85 18.88 o -11 7 2 31.76 25.61 2.80 o -9 7 2 12.68 18.40 4.36 o -7 7 2 1191.97 1190.80 16.93 o -5 7 2 1311.73 1250.41 8.63 o -3 7 2 62.37 96.83 3.12 o -1 7 2 93.10 112.71 2.33 o 1 7 2 3661.98 3437.79 44.79 o 3 7 2 2713.98 2672.84 39.96 o 5 7 2 78.19 78.05 2.62 o 7 7 2 1038.30 1021.76 10.99 o 9 7 2 1058.74 1097.60 11.70 o 11 7 2 1.98 11.06 4.49 o 13 7 2 0.87 7.01 3.61 o -14 8 2 9.39 16.45 4.36 o -12 8 2 44.62 38.20 4.07 o -10 8 2 1301.00 1286.95 34.35 o -8 8 2 636.94 610.63 13.69 o -6 8 2 156.11 139.69 4.11 o -4 8 2 279.78 295.10 3.30 o -2 8 2 3197.95 3177.28 50.53 o 0 8 2 694.89 649.00 4.87 o 2 8 2 125.89 111.94 2.04 o 4 8 2 997.06 958.95 9.75 o 6 8 2 229.45 216.50 3.50 o 8 8 2 40.75 44.67 2.96 o 10 8 2 146.81 149.79 4.18 o 12 8 2 449.57 441.34 5.09 o -13 9 2 9.03 22.57 5.89 o -11 9 2 355.20 366.25 6.67 o -9 9 2 959.17 955.39 19.60 o -7 9 2 3.50 9.09 2.13 o -5 9 2 177.50 178.11 3.71 o -3 9 2 3178.37 3173.06 42.14 o -1 9 2 375.81 381.79 3.27 o 1 9 2 12.23 22.77 5.97 o 3 9 2 1845.78 1842.00 24.38 o 5 9 2 2402.28 2389.98 38.61 o 7 9 2 512.08 502.40 6.50 o 9 9 2 84.04 82.51 3.27 o 11 9 2 22.76 25.49 3.34 o -12 10 2 3.62 0.97 4.80 o -10 10 2 158.07 148.13 3.79 o -8 10 2 146.41 136.44 7.79 o -6 10 2 1.46 4.50 1.83 o -4 10 2 0.93 5.47 3.25 o -2 10 2 14.55 33.65 3.84 o 0 10 2 97.19 107.84 3.00 o 2 10 2 1403.08 1420.29 39.91 o 4 10 2 266.80 241.71 5.54 o 6 10 2 63.73 57.47 2.58 o 8 10 2 91.45 87.28 3.04 o 10 10 2 247.91 221.05 3.51 o -11 11 2 131.95 124.53 4.77 o -9 11 2 517.84 510.35 27.96 o -7 11 2 163.27 201.31 6.08 o -5 11 2 366.78 357.91 4.57 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