#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:05:34 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180958 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203838.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_2203838_Fobs loop_ _publ_author_name 'Zhu, Zhi-Biao' 'Gao, Shan' 'Liu, Ji-Wei' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Diaquadiformatodipyridinecobalt(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m808 _journal_page_last m810 _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 109.732 _cell_angle_gamma 90.000 _cell_length_a 16.5645 _cell_length_b 6.2997 _cell_length_c 14.5967 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ww6206Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.46 _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 4 0 0 46684.11 53602.97 60.18 o 6 0 0 23391.99 25487.15 1913.00 o 8 0 0 3385.41 3744.59 66.86 o 10 0 0 611.59 671.73 14.91 o 12 0 0 133.13 133.35 4.64 o 14 0 0 392.87 386.46 6.69 o 16 0 0 674.16 770.39 24.93 o 18 0 0 44.64 36.67 4.62 o 20 0 0 237.51 217.84 9.74 o 1 1 0 3811.97 3896.69 142.19 o 3 1 0 9000.77 10416.27 15.51 o 5 1 0 13910.78 16152.01 492.91 o 7 1 0 6847.13 6998.37 131.08 o 9 1 0 660.03 649.85 39.62 o 11 1 0 1692.25 1663.75 69.10 o 13 1 0 38.97 50.51 3.53 o 15 1 0 59.11 36.23 2.87 o 17 1 0 26.50 26.64 3.90 o 19 1 0 10.82 8.38 3.11 o 0 2 0 474.81 536.11 3.09 o 2 2 0 438.64 432.52 36.99 o 4 2 0 1151.26 1173.16 31.75 o 6 2 0 349.07 261.14 2.52 o 8 2 0 1845.50 1687.21 72.18 o 10 2 0 2760.71 2831.39 43.03 o 12 2 0 224.88 250.34 14.54 o 14 2 0 2117.19 2256.04 46.72 o 16 2 0 655.77 564.51 39.42 o 18 2 0 391.18 310.57 23.33 o 1 3 0 527.63 647.66 19.67 o 3 3 0 1422.78 1905.56 43.43 o 5 3 0 0.52 8.10 2.51 o 7 3 0 81.45 70.21 3.89 o 9 3 0 1286.82 1123.56 103.48 o 11 3 0 182.12 190.53 5.38 o 13 3 0 0.04 1.91 2.23 o 15 3 0 21.05 7.80 1.69 o 17 3 0 71.74 76.99 6.27 o 0 4 0 7184.13 8042.67 296.76 o 2 4 0 6315.06 7270.27 285.05 o 4 4 0 5110.59 5902.60 48.63 o 6 4 0 3113.27 3640.94 145.44 o 8 4 0 1221.27 1440.30 37.28 o 10 4 0 828.23 802.79 45.73 o 12 4 0 710.30 687.94 25.66 o 14 4 0 581.58 740.00 14.33 o 16 4 0 55.31 69.96 8.19 o 1 5 0 290.83 302.10 16.57 o 3 5 0 134.50 148.76 7.83 o 5 5 0 758.77 900.69 38.00 o 7 5 0 51.13 46.40 10.26 o 9 5 0 57.97 45.47 20.32 o 11 5 0 25.32 16.81 6.24 o 13 5 0 0.88 -2.64 5.74 o 15 5 0 35.38 40.64 35.07 o 0 6 0 995.43 906.95 10.44 o 2 6 0 1103.83 1127.10 25.24 o 4 6 0 2359.56 2602.28 96.47 o 6 6 0 262.65 237.71 6.19 o 8 6 0 525.48 586.80 23.79 o 10 6 0 334.16 340.08 8.15 o 12 6 0 321.16 358.86 8.93 o 1 7 0 12.77 10.94 2.93 o 3 7 0 172.24 128.34 11.39 o 5 7 0 47.62 58.17 10.45 o 7 7 0 129.93 125.02 24.40 o 9 7 0 46.53 62.65 9.22 o 0 8 0 3.01 5.75 3.99 o 2 8 0 173.24 154.29 31.83 o 4 8 0 105.43 72.53 13.21 o -19 1 1 116.82 88.67 7.75 o -17 1 1 542.40 575.29 14.59 o -15 1 1 2264.45 2328.67 61.55 o -13 1 1 327.05 344.58 21.27 o -11 1 1 3272.82 3462.90 51.27 o -9 1 1 375.98 309.47 19.21 o -7 1 1 5423.07 5793.95 157.97 o -5 1 1 81.31 114.53 4.74 o -3 1 1 57.11 40.69 1.77 o -1 1 1 20467.54 24194.15 111.23 o 1 1 1 7672.28 8416.62 232.68 o 3 1 1 15988.55 18339.84 324.18 o 5 1 1 17489.55 19944.80 853.45 o 7 1 1 13260.29 14622.76 333.61 o 9 1 1 6728.55 6554.25 350.08 o 11 1 1 1165.56 1173.00 17.96 o 13 1 1 1061.07 1166.85 31.93 o 15 1 1 892.08 917.55 43.31 o 17 1 1 129.63 123.93 9.49 o 19 1 1 43.79 20.38 3.56 o -18 2 1 24.12 20.93 3.23 o -16 2 1 10.02 9.62 4.37 o -14 2 1 20.53 16.87 2.26 o -12 2 1 2.70 2.05 2.51 o -10 2 1 502.16 415.74 8.41 o -8 2 1 224.33 264.31 6.71 o -6 2 1 3599.01 4123.18 152.88 o -4 2 1 243.68 267.05 4.94 o -2 2 1 7177.70 7894.02 138.86 o 0 2 1 2466.11 2774.15 98.77 o 2 2 1 5009.05 6271.88 79.80 o 4 2 1 711.74 757.77 32.75 o 6 2 1 85.28 75.69 9.57 o 8 2 1 119.34 99.05 5.65 o 10 2 1 84.49 79.39 3.28 o 12 2 1 1220.66 1260.82 46.28 o 14 2 1 9.61 3.68 2.83 o 16 2 1 0.57 3.44 1.84 o 18 2 1 4.03 2.72 4.10 o -19 3 1 206.98 236.24 14.01 o -17 3 1 323.83 340.00 13.82 o -15 3 1 1172.10 1366.26 54.12 o -13 3 1 1448.16 1484.09 83.10 o -11 3 1 2728.23 2730.94 31.24 o -9 3 1 4691.59 4519.44 55.10 o -7 3 1 3674.62 3346.27 67.68 o -5 3 1 8280.33 8523.69 147.14 o -3 3 1 1339.79 1112.61 34.72 o -1 3 1 7885.19 9334.67 20.30 o 1 3 1 3590.27 3880.69 75.33 o 3 3 1 3021.99 2981.49 12.32 o 5 3 1 1860.22 1934.42 78.73 o 7 3 1 3866.48 4009.78 145.64 o 9 3 1 214.45 203.45 26.66 o 11 3 1 1792.85 1934.92 81.97 o 13 3 1 408.38 228.88 12.25 o 15 3 1 416.72 238.69 24.96 o 17 3 1 489.42 503.82 18.54 o -18 4 1 3.44 -2.75 7.43 o -16 4 1 15.56 14.63 7.67 o -14 4 1 0.97 -2.90 4.40 o -12 4 1 440.96 427.84 13.34 o -10 4 1 807.38 696.55 29.89 o -8 4 1 0.00 1.67 3.20 o -6 4 1 59.92 49.12 6.77 o -4 4 1 195.26 218.06 7.63 o -2 4 1 992.17 1067.19 47.38 o 0 4 1 182.88 149.96 7.64 o 2 4 1 210.03 246.80 9.89 o 4 4 1 525.61 592.87 30.95 o 6 4 1 545.08 624.36 5.91 o 8 4 1 284.55 281.63 32.30 o 10 4 1 38.13 34.40 4.63 o 12 4 1 0.00 -0.51 4.82 o 14 4 1 26.09 29.00 6.60 o 16 4 1 12.94 6.02 6.01 o -15 5 1 188.73 193.17 7.77 o -13 5 1 251.84 287.05 21.99 o -11 5 1 697.45 663.14 45.82 o -9 5 1 100.71 97.05 9.21 o -7 5 1 152.30 169.16 6.34 o -5 5 1 117.95 118.96 11.52 o -3 5 1 1635.84 1820.79 62.27 o -1 5 1 115.26 118.92 2.82 o 1 5 1 1167.95 1245.71 7.46 o 3 5 1 4715.42 4465.01 204.60 o 5 5 1 1665.07 2001.84 56.32 o 7 5 1 1700.58 2050.66 13.09 o 9 5 1 2087.00 2433.58 22.14 o 11 5 1 632.71 664.21 87.93 o 13 5 1 545.25 689.43 14.34 o 15 5 1 45.27 59.60 10.72 o -14 6 1 34.89 33.08 8.92 o -12 6 1 58.86 59.25 8.67 o -10 6 1 274.32 294.97 24.86 o -8 6 1 16.60 22.78 6.23 o -6 6 1 29.66 34.30 2.97 o -4 6 1 0.00 2.98 2.86 o -2 6 1 749.15 652.51 27.10 o 0 6 1 294.93 265.25 9.76 o 2 6 1 646.40 557.15 34.39 o 4 6 1 361.17 311.03 27.23 o 6 6 1 53.58 49.70 8.57 o 8 6 1 31.49 22.00 2.84 o 10 6 1 6.32 9.13 7.26 o 12 6 1 80.22 59.16 15.88 o -9 7 1 292.80 347.38 20.23 o -7 7 1 1042.11 774.79 43.49 o -5 7 1 935.36 767.61 36.07 o -3 7 1 1694.83 1137.04 163.70 o -1 7 1 827.90 671.44 7.95 o 1 7 1 720.03 677.87 43.71 o 3 7 1 765.89 788.48 56.17 o 5 7 1 280.09 304.74 128.14 o 7 7 1 211.30 225.19 18.43 o 9 7 1 96.02 87.21 28.65 o -4 8 1 9.09 10.33 2.97 o -2 8 1 0.81 -3.46 3.46 o 0 8 1 1.41 2.02 4.87 o 2 8 1 0.62 4.15 3.66 o -20 0 2 88.85 75.78 7.94 o -18 0 2 221.79 238.38 6.98 o -16 0 2 664.78 749.45 27.80 o -14 0 2 1694.98 1903.90 33.01 o -12 0 2 1938.64 2093.23 77.84 o -10 0 2 5100.47 4752.37 17.91 o -8 0 2 26089.89 29971.76 120.67 o -6 0 2 11313.77 11554.07 302.08 o -4 0 2 7342.12 8344.49 18.33 o -2 0 2 12861.64 15958.99 14.23 o 2 0 2 249.11 222.42 5.85 o 4 0 2 1020.36 871.23 32.24 o 6 0 2 22699.24 25385.94 50.81 o 8 0 2 2994.06 2835.40 88.82 o 10 0 2 5162.20 5682.06 156.49 o 12 0 2 2646.24 2811.58 22.83 o 14 0 2 1588.21 1585.39 97.47 o 16 0 2 529.22 552.20 56.39 o 18 0 2 80.29 63.06 7.35 o -19 1 2 0.40 7.85 4.73 o -17 1 2 30.78 23.93 3.86 o -15 1 2 95.20 102.15 7.93 o -13 1 2 902.71 842.60 32.44 o -11 1 2 2.02 8.19 5.23 o -9 1 2 112.34 127.84 7.51 o -7 1 2 1367.63 1262.69 51.63 o -5 1 2 394.23 395.64 3.60 o -3 1 2 3819.28 3771.67 67.45 o -1 1 2 445.18 484.48 7.30 o 1 1 2 9.68 21.30 1.15 o 3 1 2 76.64 50.12 4.75 o 5 1 2 1105.55 1196.55 68.07 o 7 1 2 342.54 340.10 3.40 o 9 1 2 11.28 6.46 1.60 o 11 1 2 928.07 857.93 24.71 o 13 1 2 11.60 11.54 3.26 o 15 1 2 236.08 174.36 35.52 o 17 1 2 64.56 59.12 10.92 o 19 1 2 0.77 0.62 3.66 o -20 2 2 24.57 10.89 5.13 o -18 2 2 267.22 265.12 38.46 o -16 2 2 1403.12 1333.51 51.04 o -14 2 2 249.84 258.98 10.07 o -12 2 2 2035.15 1960.82 21.91 o -10 2 2 2942.12 3016.72 54.47 o -8 2 2 3936.63 3814.47 142.46 o -6 2 2 1981.38 1870.56 82.37 o -4 2 2 2647.86 2576.48 33.22 o -2 2 2 1067.12 994.07 16.87 o 0 2 2 2798.49 2691.23 55.40 o 2 2 2 936.33 753.04 29.72 o 4 2 2 1547.01 1399.56 57.00 o 6 2 2 3461.04 3679.90 18.80 o 8 2 2 3002.19 3476.00 35.12 o 10 2 2 2938.07 2665.97 625.79 o 12 2 2 281.24 265.35 31.94 o 14 2 2 2206.99 2051.47 165.62 o 16 2 2 380.07 375.58 28.63 o 18 2 2 87.29 62.12 7.12 o -19 3 2 18.87 18.65 5.95 o -17 3 2 16.21 12.08 3.13 o -15 3 2 1.59 1.87 3.15 o -13 3 2 95.18 79.31 6.06 o -11 3 2 538.54 555.39 12.70 o -9 3 2 7.77 21.70 3.99 o -7 3 2 135.51 143.47 13.64 o -5 3 2 209.01 264.14 5.33 o -3 3 2 174.23 243.08 11.70 o -1 3 2 301.46 276.84 9.22 o 1 3 2 698.49 856.89 4.62 o 3 3 2 2282.59 2312.15 138.75 o 5 3 2 37.39 23.43 3.18 o 7 3 2 120.30 144.84 4.60 o 9 3 2 1696.64 1895.74 40.71 o 11 3 2 87.50 43.28 21.92 o 13 3 2 0.71 1.35 3.03 o 15 3 2 33.03 27.05 7.40 o -18 4 2 228.28 252.81 15.14 o -16 4 2 212.65 198.91 22.48 o -14 4 2 810.68 695.09 9.16 o -12 4 2 2382.83 2662.97 112.63 o -10 4 2 1401.66 1417.72 36.24 o -8 4 2 5210.40 5426.78 144.83 o -6 4 2 4829.26 4727.88 131.51 o -4 4 2 5048.28 4889.96 130.18 o -2 4 2 3600.23 3497.75 372.11 o 0 4 2 2411.78 2544.07 68.07 o 2 4 2 1563.33 1663.17 24.82 o 4 4 2 1654.59 1838.32 33.29 o 6 4 2 1546.81 1658.26 33.53 o 8 4 2 297.29 276.71 26.66 o 10 4 2 1715.46 1840.23 113.21 o 12 4 2 549.69 617.91 62.52 o 14 4 2 281.99 313.61 29.16 o 16 4 2 188.47 172.41 11.59 o -15 5 2 20.69 19.66 6.26 o -13 5 2 113.79 86.57 8.48 o -11 5 2 11.49 12.71 2.71 o -9 5 2 80.08 68.19 3.41 o -7 5 2 31.79 34.07 3.41 o -5 5 2 195.06 200.92 9.93 o -3 5 2 1793.76 1894.99 42.07 o -1 5 2 485.25 490.30 16.08 o 1 5 2 94.76 106.20 2.18 o 3 5 2 170.52 158.26 9.46 o 5 5 2 26.98 27.86 4.07 o 7 5 2 24.59 30.26 6.27 o 9 5 2 50.89 41.79 7.42 o 11 5 2 30.39 16.61 5.39 o 13 5 2 1.83 7.64 6.38 o 15 5 2 0.76 7.94 6.76 o -14 6 2 245.46 291.89 11.22 o -12 6 2 161.35 157.84 7.29 o -10 6 2 244.22 284.39 30.16 o -8 6 2 194.37 154.83 13.74 o -6 6 2 145.75 161.14 14.76 o -4 6 2 1732.58 1855.30 15.36 o -2 6 2 266.47 290.36 10.57 o 0 6 2 290.74 297.01 7.97 o 2 6 2 2585.00 2831.48 224.95 o 4 6 2 611.73 665.94 52.44 o 6 6 2 778.47 952.86 21.83 o 8 6 2 832.37 1052.12 21.79 o 10 6 2 548.54 626.13 27.43 o 12 6 2 593.92 674.16 37.25 o -11 7 2 0.39 4.04 6.61 o -9 7 2 28.58 25.40 10.52 o -7 7 2 14.60 16.31 6.50 o -5 7 2 4.47 9.36 3.52 o -3 7 2 6.71 13.18 3.54 o -1 7 2 9.72 11.97 2.98 o 1 7 2 0.87 2.99 1.88 o 3 7 2 133.45 125.14 13.06 o 5 7 2 131.90 139.55 8.42 o 7 7 2 20.96 34.70 7.51 o 9 7 2 41.58 51.96 6.16 o -4 8 2 387.60 338.73 101.00 o -2 8 2 292.11 266.46 13.15 o 0 8 2 249.78 222.47 25.61 o 2 8 2 446.42 504.81 25.60 o -19 1 3 190.20 200.52 7.14 o -17 1 3 706.88 754.57 19.04 o -15 1 3 907.25 904.77 17.90 o -13 1 3 18.66 32.40 8.99 o -11 1 3 1970.19 1854.07 21.05 o -9 1 3 1831.49 1755.51 44.46 o -7 1 3 5466.81 4856.00 95.52 o -5 1 3 9063.15 9226.82 182.21 o -3 1 3 3918.80 3787.46 43.97 o -1 1 3 45830.13 53154.88 388.45 o 1 1 3 3377.06 3376.51 69.07 o 3 1 3 2708.49 2664.66 37.36 o 5 1 3 8805.47 9272.56 243.32 o 7 1 3 998.71 846.38 50.76 o 9 1 3 3288.60 3232.54 61.15 o 11 1 3 340.75 377.14 6.60 o 13 1 3 2208.99 1916.58 159.37 o 15 1 3 816.77 738.72 29.15 o 17 1 3 247.36 221.87 22.07 o -20 2 3 5.77 10.13 5.66 o -18 2 3 153.64 130.72 15.38 o -16 2 3 107.90 99.37 8.52 o -14 2 3 20.49 22.36 2.67 o -12 2 3 345.30 376.43 16.30 o -10 2 3 14.55 23.83 3.40 o -8 2 3 533.97 589.77 13.43 o -6 2 3 1195.99 1230.65 20.96 o -4 2 3 83.33 72.57 2.64 o -2 2 3 2081.15 2110.53 29.35 o 0 2 3 2.25 2.94 1.01 o 2 2 3 4795.07 5696.00 105.44 o 4 2 3 505.91 633.43 25.52 o 6 2 3 244.47 244.84 2.96 o 8 2 3 492.14 457.28 15.53 o 10 2 3 20.28 20.41 1.49 o 12 2 3 1.56 5.41 1.78 o 14 2 3 11.96 5.60 3.90 o 16 2 3 16.74 4.46 2.52 o 18 2 3 0.66 -7.86 8.11 o -19 3 3 277.31 243.15 23.58 o -17 3 3 188.90 152.77 21.95 o -15 3 3 765.10 657.61 7.59 o -13 3 3 1928.22 1900.74 10.03 o -11 3 3 1672.26 1725.43 57.28 o -9 3 3 7631.07 8078.45 324.30 o -7 3 3 7109.58 6827.23 184.09 o -5 3 3 11367.11 11860.64 330.06 o -3 3 3 11386.81 12261.60 251.54 o -1 3 3 13339.00 14785.05 215.16 o 1 3 3 1365.98 1207.86 42.31 o 3 3 3 4363.79 4785.15 31.89 o 5 3 3 165.04 152.15 4.42 o 7 3 3 825.02 845.42 8.93 o 9 3 3 274.08 309.90 7.53 o 11 3 3 352.77 399.78 7.75 o 13 3 3 542.14 363.92 116.26 o 15 3 3 129.43 102.17 5.93 o 17 3 3 189.93 182.55 18.94 o -18 4 3 14.36 15.97 18.15 o -16 4 3 44.57 38.97 3.54 o -14 4 3 90.19 78.41 6.47 o -12 4 3 470.92 491.35 15.16 o -10 4 3 221.62 181.76 23.43 o -8 4 3 309.60 274.12 5.59 o -6 4 3 74.50 87.06 1.94 o -4 4 3 2954.86 2832.72 76.21 o -2 4 3 1064.88 1107.38 19.17 o 0 4 3 1643.00 1568.37 39.49 o 2 4 3 1687.41 1692.63 65.33 o 4 4 3 1243.52 1145.87 39.17 o 6 4 3 683.46 720.19 14.54 o 8 4 3 495.34 546.20 19.14 o 10 4 3 223.50 239.17 14.53 o 12 4 3 30.66 28.32 10.23 o 14 4 3 8.13 2.45 5.39 o 16 4 3 2.76 -3.68 9.03 o -15 5 3 179.11 164.98 42.10 o -13 5 3 64.72 62.62 3.69 o -11 5 3 299.45 287.11 18.95 o -9 5 3 22.12 20.56 4.61 o -7 5 3 88.14 67.99 21.54 o -5 5 3 1884.11 1813.93 64.19 o -3 5 3 1061.77 1056.90 19.59 o -1 5 3 820.84 771.75 10.77 o 1 5 3 3998.42 4327.17 101.86 o 3 5 3 2382.85 2710.38 61.31 o 5 5 3 1361.25 1745.73 9.78 o 7 5 3 1046.31 1168.00 42.83 o 9 5 3 1320.71 1522.34 56.34 o 11 5 3 466.44 570.54 13.83 o 13 5 3 413.31 354.32 12.68 o -14 6 3 14.86 33.61 8.90 o -12 6 3 20.47 18.95 3.74 o -10 6 3 81.48 79.64 8.48 o -8 6 3 186.23 184.58 7.92 o -6 6 3 284.17 279.02 9.42 o -4 6 3 216.31 187.25 20.60 o -2 6 3 444.48 436.73 15.98 o 0 6 3 25.79 29.39 3.66 o 2 6 3 71.89 62.96 2.84 o 4 6 3 0.27 2.77 1.61 o 6 6 3 31.79 47.40 7.62 o 8 6 3 61.34 71.13 5.58 o 10 6 3 11.49 4.10 6.38 o 12 6 3 18.96 20.73 9.26 o -11 7 3 355.94 426.50 12.82 o -9 7 3 633.33 693.25 27.07 o -7 7 3 611.20 671.77 77.33 o -5 7 3 616.12 645.20 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