#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222741.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_2222741_Fobs loop_ _publ_author_name 'Zhang, Bing-Yu' 'Nie, Jing-Jing' 'Xu, Duan-Jun' _publ_section_title ; Bis(1H-imidazole-\kN^3^)bis(2-oxidopyridinium-3-carboxylato-\k^2^O^2^,O^3^)cobalt(II) ; _journal_coeditor_code HK2743 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m987 _journal_page_last m988 _journal_volume 65 _journal_year 2009 _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 111.407 _cell_angle_gamma 90.000 _cell_length_a 16.5941 _cell_length_b 10.0524 _cell_length_c 12.8271 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.8285 _[local]_cod_data_source_file hk2743Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.60 _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 54390.92 53557.30 464.32 o 4 0 0 85033.40 82672.77 707.27 o 6 0 0 10795.74 11455.99 123.40 o 8 0 0 12169.00 10890.66 126.59 o 10 0 0 17037.13 17226.12 189.97 o 12 0 0 650.05 708.73 66.06 o 14 0 0 4.08 0.00 19.74 o 16 0 0 680.29 670.17 81.39 o 18 0 0 580.36 634.85 90.63 o 1 1 0 5736.33 6152.89 49.32 o 3 1 0 375.50 390.34 20.35 o 5 1 0 30742.61 30698.70 245.41 o 7 1 0 94.46 128.60 8.63 o 9 1 0 7365.90 7411.35 71.17 o 11 1 0 734.07 710.55 20.32 o 13 1 0 145.80 68.17 21.36 o 15 1 0 938.55 827.06 59.76 o 17 1 0 33.93 54.68 23.28 o 0 2 0 273.37 376.56 12.87 o 2 2 0 11114.70 11323.04 81.71 o 4 2 0 6475.20 6689.53 57.32 o 6 2 0 9091.45 8958.41 76.02 o 8 2 0 6816.37 6450.93 78.95 o 10 2 0 17.93 12.82 5.51 o 12 2 0 360.61 347.13 25.57 o 14 2 0 1914.21 1967.75 83.76 o 16 2 0 1063.43 975.73 67.94 o 18 2 0 185.56 322.46 69.64 o 1 3 0 9232.22 9290.34 80.93 o 3 3 0 1880.97 1983.99 27.40 o 5 3 0 408.31 363.22 13.29 o 7 3 0 295.09 331.85 12.41 o 9 3 0 341.80 345.60 13.88 o 11 3 0 481.42 481.82 25.42 o 13 3 0 423.12 335.95 40.11 o 15 3 0 436.51 526.38 51.84 o 17 3 0 94.26 73.30 31.55 o 0 4 0 8518.74 8691.46 192.23 o 2 4 0 8456.75 8339.53 80.87 o 4 4 0 14249.56 13746.41 94.25 o 6 4 0 4771.09 4638.23 46.78 o 8 4 0 561.45 527.91 15.84 o 10 4 0 306.88 313.67 15.46 o 12 4 0 59.55 52.71 11.78 o 14 4 0 976.44 1137.43 68.03 o 16 4 0 944.64 910.20 69.56 o 1 5 0 506.60 502.44 12.96 o 3 5 0 693.24 674.27 14.92 o 5 5 0 613.16 668.22 17.82 o 7 5 0 709.35 712.32 17.34 o 9 5 0 113.43 115.43 10.71 o 11 5 0 102.73 105.84 14.16 o 13 5 0 36.47 44.87 14.68 o 15 5 0 130.02 75.97 42.73 o 0 6 0 7244.45 6998.25 79.80 o 2 6 0 5527.16 5116.38 46.54 o 4 6 0 1244.97 1167.75 30.31 o 6 6 0 1643.63 1620.79 26.47 o 8 6 0 1135.60 1207.77 25.94 o 10 6 0 302.01 313.22 22.97 o 12 6 0 1180.22 1191.55 40.73 o 14 6 0 699.90 614.38 46.34 o 1 7 0 3.87 0.00 4.97 o 3 7 0 431.96 460.04 16.69 o 5 7 0 1185.82 1158.59 23.52 o 7 7 0 64.60 63.21 9.41 o 9 7 0 344.98 332.33 20.40 o 11 7 0 195.00 198.14 22.27 o 13 7 0 24.00 24.27 15.78 o 0 8 0 10235.54 9687.62 206.11 o 2 8 0 4171.05 4111.88 49.68 o 4 8 0 682.46 677.75 23.24 o 6 8 0 22.25 12.52 8.13 o 8 8 0 133.26 162.80 16.80 o 10 8 0 1467.89 1550.29 64.23 o 12 8 0 536.68 527.41 33.20 o 14 8 0 101.09 86.94 27.53 o 1 9 0 210.84 203.06 15.43 o 3 9 0 55.98 34.84 10.56 o 5 9 0 476.44 479.21 22.57 o 7 9 0 471.59 454.51 25.25 o 9 9 0 759.22 784.62 38.69 o 11 9 0 5.83 4.09 14.20 o 0 10 0 137.80 93.10 18.39 o 2 10 0 885.93 871.47 30.17 o 4 10 0 1128.41 1042.26 31.91 o 6 10 0 919.36 919.89 32.38 o 8 10 0 844.71 920.65 43.19 o 10 10 0 29.49 0.32 23.39 o 1 11 0 47.46 50.70 11.26 o 3 11 0 0.25 10.21 9.29 o 5 11 0 213.27 221.80 18.89 o 7 11 0 13.66 8.65 21.11 o 0 12 0 2380.84 2564.09 152.16 o 2 12 0 797.89 904.74 42.33 o -19 1 1 79.85 83.89 49.90 o -17 1 1 73.48 106.27 28.67 o -15 1 1 532.40 552.65 48.44 o -13 1 1 3913.56 3798.43 56.42 o -11 1 1 3331.63 3447.18 48.03 o -9 1 1 234.47 232.17 12.77 o -7 1 1 185.17 121.82 7.87 o -5 1 1 29721.61 29441.60 194.51 o -3 1 1 34137.77 35060.45 241.98 o -1 1 1 12990.01 14109.20 126.12 o 1 1 1 10490.12 10726.75 136.17 o 3 1 1 12733.84 12241.56 86.82 o 5 1 1 2889.02 2779.00 32.22 o 7 1 1 275.57 286.86 13.52 o 9 1 1 856.02 767.24 18.74 o 11 1 1 6791.93 6498.67 78.62 o 13 1 1 2908.65 2935.51 100.54 o 15 1 1 165.51 227.54 36.55 o 17 1 1 112.82 124.38 35.39 o -18 2 1 120.40 147.32 35.84 o -16 2 1 3.39 1.28 17.21 o -14 2 1 322.07 348.18 64.89 o -12 2 1 1.87 0.00 7.46 o -10 2 1 219.96 258.26 12.73 o -8 2 1 46.88 27.66 5.82 o -6 2 1 13.68 7.54 3.95 o -4 2 1 4210.28 4425.60 41.42 o -2 2 1 55.00 79.36 5.93 o 0 2 1 4640.18 4827.79 48.11 o 2 2 1 241.84 200.23 13.92 o 4 2 1 124.57 132.85 10.28 o 6 2 1 399.90 432.85 14.24 o 8 2 1 146.86 191.12 10.77 o 10 2 1 212.44 211.36 12.48 o 12 2 1 0.22 0.00 10.45 o 14 2 1 18.81 25.94 18.37 o 16 2 1 57.64 31.58 37.49 o -17 3 1 597.98 680.63 61.21 o -15 3 1 1186.62 1283.09 164.23 o -13 3 1 76.50 72.29 15.18 o -11 3 1 143.67 151.19 15.18 o -9 3 1 1868.49 1940.84 31.42 o -7 3 1 13992.48 14052.98 103.89 o -5 3 1 25222.41 25396.81 175.07 o -3 3 1 13678.21 13860.59 125.88 o -1 3 1 309.77 260.57 10.31 o 1 3 1 3459.21 3275.18 36.17 o 3 3 1 8118.76 8109.85 69.95 o 5 3 1 1668.34 1644.02 25.36 o 7 3 1 3841.33 3709.16 40.45 o 9 3 1 4558.02 4630.62 56.96 o 11 3 1 485.94 470.25 22.20 o 13 3 1 292.87 253.55 36.42 o 15 3 1 1067.71 959.28 88.59 o 17 3 1 546.25 623.93 87.97 o -16 4 1 26.44 0.00 26.74 o -14 4 1 0.60 10.02 13.81 o -12 4 1 581.16 561.13 34.17 o -10 4 1 1.73 4.93 6.79 o -8 4 1 1770.74 1838.86 27.33 o -6 4 1 3.94 0.33 4.35 o -4 4 1 3908.92 3942.18 39.40 o -2 4 1 2457.00 2455.01 38.45 o 0 4 1 3632.54 3967.67 44.01 o 2 4 1 2506.66 2496.99 34.54 o 4 4 1 2066.40 2124.35 28.88 o 6 4 1 2968.74 3030.47 37.86 o 8 4 1 449.33 459.39 15.38 o 10 4 1 534.77 561.05 23.45 o 12 4 1 56.07 50.77 14.93 o 14 4 1 30.09 15.45 21.48 o 16 4 1 0.79 18.14 25.94 o -15 5 1 262.42 272.87 42.82 o -13 5 1 484.09 496.80 28.18 o -11 5 1 433.31 507.08 24.52 o -9 5 1 986.78 997.13 31.33 o -7 5 1 4263.05 4111.77 47.61 o -5 5 1 4933.58 4649.37 45.50 o -3 5 1 4297.59 4162.36 41.09 o -1 5 1 6127.76 6131.29 51.78 o 1 5 1 12311.38 12355.17 79.40 o 3 5 1 6554.58 6386.61 54.21 o 5 5 1 85.63 67.71 7.40 o 7 5 1 103.86 100.14 9.04 o 9 5 1 1749.96 1756.68 35.56 o 11 5 1 2264.67 2390.36 56.34 o 13 5 1 836.17 743.05 38.56 o 15 5 1 242.48 225.00 60.98 o -14 6 1 4.52 9.34 20.47 o -12 6 1 41.35 43.17 14.80 o -10 6 1 104.68 102.67 14.84 o -8 6 1 65.63 75.01 10.64 o -6 6 1 63.93 61.60 8.11 o -4 6 1 216.61 260.08 11.53 o -2 6 1 52.15 61.60 7.01 o 0 6 1 2458.70 2679.25 31.86 o 2 6 1 181.42 218.94 12.51 o 4 6 1 461.29 521.58 15.85 o 6 6 1 221.97 236.12 12.44 o 8 6 1 31.31 29.99 7.92 o 10 6 1 295.47 290.33 22.28 o 12 6 1 11.87 17.04 13.69 o 14 6 1 15.15 0.00 21.34 o -15 7 1 413.96 386.47 43.56 o -13 7 1 477.25 491.54 31.66 o -11 7 1 256.13 289.19 24.87 o -9 7 1 339.69 356.00 27.28 o -7 7 1 3879.70 4003.92 52.40 o -5 7 1 4386.16 4329.91 49.74 o -3 7 1 185.13 147.54 11.13 o -1 7 1 3021.81 2895.85 41.10 o 1 7 1 11716.05 11406.92 92.60 o 3 7 1 3604.97 3462.58 40.51 o 5 7 1 11.69 16.15 6.64 o 7 7 1 290.22 287.18 14.89 o 9 7 1 632.53 657.68 31.91 o 11 7 1 3882.97 4128.40 77.52 o 13 7 1 1325.52 1450.82 54.64 o -14 8 1 34.96 34.34 18.50 o -12 8 1 225.16 213.72 24.39 o -10 8 1 120.83 126.35 16.27 o -8 8 1 641.56 666.50 27.32 o -6 8 1 583.46 590.92 21.11 o -4 8 1 85.99 74.52 10.07 o -2 8 1 993.80 952.06 25.97 o 0 8 1 1.64 0.00 6.74 o 2 8 1 4148.79 4087.58 50.11 o 4 8 1 330.89 338.43 16.75 o 6 8 1 1631.89 1661.30 33.01 o 8 8 1 82.90 65.92 16.14 o 10 8 1 207.20 199.06 23.20 o 12 8 1 95.19 107.17 21.06 o -11 9 1 76.13 51.91 16.63 o -9 9 1 49.97 42.12 13.78 o -7 9 1 417.73 430.83 24.87 o -5 9 1 2263.96 2267.85 39.82 o -3 9 1 4717.65 4702.77 61.23 o -1 9 1 1223.47 1195.63 36.79 o 1 9 1 198.06 203.43 16.09 o 3 9 1 885.85 883.03 28.60 o 5 9 1 841.68 806.85 27.76 o 7 9 1 1135.39 1301.45 39.74 o 9 9 1 590.93 686.79 49.89 o 11 9 1 37.73 47.80 18.63 o -10 10 1 40.84 47.74 18.94 o -8 10 1 25.47 41.11 16.25 o -6 10 1 734.29 728.30 34.53 o -4 10 1 654.48 611.74 26.15 o -2 10 1 139.16 104.62 13.41 o 0 10 1 213.30 182.16 16.17 o 2 10 1 1.15 4.66 9.39 o 4 10 1 161.94 163.82 19.86 o 6 10 1 32.66 27.87 11.67 o 8 10 1 1.55 0.00 16.43 o 10 10 1 52.43 37.26 26.44 o -7 11 1 212.19 162.38 25.23 o -5 11 1 1310.68 1411.01 41.16 o -3 11 1 1949.32 1989.10 53.74 o -1 11 1 621.85 601.20 26.73 o 1 11 1 24.49 24.17 10.08 o 3 11 1 127.03 103.14 14.69 o 5 11 1 770.30 734.57 32.80 o 7 11 1 379.87 376.54 124.91 o -2 12 1 12.24 33.22 14.80 o 0 12 1 40.49 36.70 13.65 o 2 12 1 253.86 236.79 27.01 o -18 0 2 10.31 0.00 25.24 o -16 0 2 121.61 151.19 44.98 o -14 0 2 2946.54 2992.58 91.83 o -12 0 2 7426.54 7377.13 114.91 o -10 0 2 3056.93 3021.07 62.42 o -8 0 2 576.11 642.88 21.08 o -6 0 2 6343.75 6374.00 75.41 o -4 0 2 23319.09 22783.13 209.83 o -2 0 2 8316.37 8392.86 103.04 o 0 0 2 30971.99 31364.29 278.71 o 2 0 2 326.09 357.40 18.05 o 4 0 2 4325.86 4280.00 57.06 o 6 0 2 4998.45 4876.26 69.44 o 8 0 2 1067.66 971.89 26.48 o 10 0 2 4758.24 4608.38 81.58 o 12 0 2 1780.74 1654.13 104.96 o 14 0 2 201.34 243.08 57.65 o 16 0 2 532.62 616.69 85.05 o -19 1 2 23.17 0.00 22.25 o -17 1 2 95.87 83.36 30.78 o -15 1 2 69.59 81.81 16.00 o -13 1 2 301.36 305.75 19.04 o -11 1 2 25.01 16.62 7.88 o -9 1 2 309.94 308.91 11.31 o -7 1 2 889.17 892.55 25.88 o -5 1 2 192.56 214.64 9.56 o -3 1 2 42134.74 40514.07 308.06 o -1 1 2 31.76 21.43 4.00 o 1 1 2 25308.89 25679.58 165.94 o 3 1 2 1496.88 1442.14 33.16 o 5 1 2 502.91 513.97 12.90 o 7 1 2 1962.02 2166.69 40.08 o 9 1 2 391.94 386.92 17.11 o 11 1 2 369.59 356.83 26.35 o 13 1 2 21.60 2.93 13.60 o 15 1 2 21.07 7.86 20.61 o 17 1 2 20.72 64.31 35.57 o -18 2 2 1142.88 1060.51 73.45 o -16 2 2 360.40 379.95 35.15 o -14 2 2 22.14 2.76 9.38 o -12 2 2 139.01 137.73 13.97 o -10 2 2 2182.59 2131.91 33.96 o -8 2 2 13711.46 13924.20 94.50 o -6 2 2 18937.37 18892.55 133.57 o -4 2 2 25812.48 25998.44 171.42 o -2 2 2 22166.99 22480.38 164.83 o 0 2 2 4448.87 4659.70 41.92 o 2 2 2 508.19 496.18 13.81 o 4 2 2 6286.03 6047.91 56.09 o 6 2 2 3258.05 3068.34 37.52 o 8 2 2 3089.15 3192.07 36.71 o 10 2 2 1544.46 1531.65 32.59 o 12 2 2 3289.47 3192.84 76.81 o 14 2 2 1722.26 1560.86 254.28 o 16 2 2 67.80 112.93 31.22 o -17 3 2 90.15 47.15 33.07 o -15 3 2 371.99 351.64 34.85 o -13 3 2 85.99 76.11 12.88 o -11 3 2 307.09 291.47 15.53 o -9 3 2 4.93 5.36 4.78 o -7 3 2 214.94 227.50 10.14 o -5 3 2 1859.54 1953.20 37.38 o -3 3 2 3387.17 3639.38 37.44 o -1 3 2 5906.00 6262.93 55.15 o 1 3 2 2089.03 2232.62 29.63 o 3 3 2 2846.89 3057.03 37.74 o 5 3 2 970.17 1073.90 25.00 o 7 3 2 355.02 397.15 14.19 o 9 3 2 20.07 24.18 7.48 o 11 3 2 35.53 20.36 11.61 o 13 3 2 99.02 79.46 27.10 o 15 3 2 0.10 0.00 22.28 o -16 4 2 371.97 390.51 47.92 o -14 4 2 853.85 778.48 45.59 o -12 4 2 622.11 627.16 23.93 o -10 4 2 3054.90 3085.65 41.87 o -8 4 2 1161.99 1008.89 19.80 o -6 4 2 2848.47 2852.09 37.32 o -4 4 2 25487.32 26142.26 148.04 o -2 4 2 10953.78 10867.85 88.02 o 0 4 2 80.92 25.33 5.47 o 2 4 2 515.46 676.36 16.07 o 4 4 2 4687.63 4460.03 42.41 o 6 4 2 12639.29 12583.20 87.95 o 8 4 2 4494.10 4308.72 101.02 o 10 4 2 959.17 998.97 28.47 o 12 4 2 71.35 81.10 17.87 o 14 4 2 336.65 512.80 112.00 o 16 4 2 343.23 316.13 72.81 o -17 5 2 10.30 13.66 41.23 o -15 5 2 145.47 104.62 39.84 o -13 5 2 289.91 292.79 24.80 o -11 5 2 57.07 62.34 11.89 o -9 5 2 653.96 660.93 30.62 o -7 5 2 564.14 529.65 15.92 o -5 5 2 1167.25 1146.74 20.68 o -3 5 2 618.83 768.39 19.43 o -1 5 2 2.62 0.00 3.73 o 1 5 2 794.48 929.59 17.51 o 3 5 2 10.77 20.99 5.53 o 5 5 2 0.38 0.00 5.25 o 7 5 2 16.97 6.68 6.21 o 9 5 2 1.80 12.58 7.42 o 11 5 2 60.47 46.87 20.45 o 13 5 2 48.68 31.62 28.10 o 15 5 2 0.75 12.45 27.31 o -16 6 2 13.84 25.99 34.36 o -14 6 2 5.18 28.56 19.72 o -12 6 2 1347.30 1401.54 35.91 o -10 6 2 2246.91 2277.63 43.16 o -8 6 2 4287.32 4298.47 58.02 o -6 6 2 2655.06 2665.93 35.93 o -4 6 2 1316.85 1245.57 24.76 o -2 6 2 8158.33 7659.03 64.60 o 0 6 2 6319.40 6225.08 53.04 o 2 6 2 1666.95 1678.18 25.93 o 4 6 2 169.13 157.85 12.27 o 6 6 2 181.19 179.85 14.63 o 8 6 2 509.80 517.17 20.79 o 10 6 2 1730.02 1746.57 43.52 o 12 6 2 3886.54 4161.65 100.64 o 14 6 2 962.71 1002.81 56.22 o -15 7 2 1.36 0.00 19.80 o -13 7 2 0.10 3.45 13.33 o -11 7 2 420.16 443.97 24.35 o -9 7 2 348.83 328.69 21.62 o -7 7 2 856.69 857.43 26.60 o -5 7 2 115.43 95.22 9.99 o -3 7 2 87.20 84.32 9.33 o -1 7 2 51.36 36.51 7.44 o 1 7 2 42.06 30.67 7.36 o 3 7 2 433.68 459.80 16.52 o 5 7 2 704.28 716.41 21.66 o 7 7 2 324.62 313.48 17.87 o 9 7 2 385.64 341.62 23.26 o 11 7 2 109.78 94.53 19.33 o 13 7 2 333.64 329.22 37.20 o -14 8 2 107.07 71.90 22.13 o -12 8 2 779.60 770.98 35.35 o -10 8 2 2842.06 2972.38 55.66 o -8 8 2 426.27 399.13 26.85 o -6 8 2 12.53 8.30 7.51 o -4 8 2 2058.17 2062.98 42.78 o -2 8 2 6501.64 6427.79 65.11 o 0 8 2 3234.59 3217.73 54.17 o 2 8 2 104.87 84.93 10.31 o 4 8 2 198.76 176.57 13.51 o 6 8 2 3699.89 3763.86 58.00 o 8 8 2 1757.99 1923.96 52.51 o 10 8 2 333.86 334.73 28.15 o 12 8 2 48.88 16.38 17.69 o -13 9 2 0.92 0.00 16.12 o -11 9 2 109.35 84.60 16.77 o -9 9 2 97.75 55.20 15.23 o -7 9 2 13.35 0.06 11.24 o -5 9 2 22.97 7.62 9.28 o -3 9 2 1342.30 1313.84 34.98 o -1 9 2 446.62 471.98 21.85 o 1 9 2 456.72 420.88 19.67 o 3 9 2 407.70 438.53 21.58 o 5 9 2 37.33 39.20 11.40 o 7 9 2 476.23 475.11 27.92 o 9 9 2 184.48 170.27 25.92 o 11 9 2 20.42 0.00 17.29 o -10 10 2 15.27 4.29 13.40 o -8 10 2 2126.82 2191.02 50.97 o -6 10 2 3334.14 3280.81 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