#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211908.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_2211908_Fobs loop_ _publ_author_name 'Tahir, Asif A.' 'Hamid, Mazhar' 'Zeller, Matthias' 'Mazhar, Muhammad' 'Hunter, Allen D.' _publ_section_title ; Bis(\m-acetylacetonato-\k^2^O:O')bis[(acetylacetonato-\k^2^O,O')aquanickel(II)] hemihydrate ; _journal_coeditor_code NG2174 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m272 _journal_page_last m274 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_data_source_file ng2174Isup2.hkl _[local]_cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma 0 0 -1 -0.34 0.16 0 0 -2 848.38 17.50 0 0 -3 -0.21 0.40 0 0 -4 1365.56 28.29 0 0 -5 -0.09 0.58 0 0 -6 828.99 18.27 0 0 -7 1.37 0.86 0 0 -9 -0.24 0.87 0 0 -10 876.13 20.72 0 0 -11 -0.82 1.10 0 0 -12 365.86 11.05 0 0 -13 1.66 1.61 0 1 0 -13.80 0.10 0 -1 -2 31.53 1.11 0 1 -2 30.04 1.11 0 -1 -3 2639.97 54.03 0 1 -3 2718.13 54.07 0 1 -4 103.92 3.07 0 -1 -4 96.32 3.00 0 -1 -5 161.81 4.59 0 1 -5 162.96 4.61 0 1 -6 0.46 0.69 0 -1 -6 0.70 0.73 0 -1 -7 1297.26 28.10 0 1 -7 1314.24 28.14 0 -1 -8 13.74 1.62 0 1 -8 17.03 1.78 0 1 -9 520.42 12.89 0 -1 -9 484.50 12.72 0 1 -10 0.33 1.07 0 -1 -10 1.87 1.43 0 -1 -11 311.65 9.62 0 1 -11 317.34 9.65 0 -1 -12 2.58 1.69 0 1 -12 3.83 1.56 0 -1 -13 329.59 10.65 0 1 -13 323.06 10.55 0 2 0 9998.70 201.33 0 2 -1 40.63 1.19 0 -2 -1 41.24 1.18 0 2 1 39.81 1.22 0 2 -1 40.44 1.07 0 2 -2 536.24 11.79 0 2 2 571.50 11.77 0 -2 -2 571.22 11.82 0 2 -3 4.38 0.57 0 -2 -3 4.67 0.56 0 2 -4 30.85 1.44 0 -2 -4 22.63 1.31 0 2 -5 0.77 0.59 0 -2 -5 0.68 0.57 0 -2 -6 145.43 4.55 0 2 -6 155.23 4.67 0 2 -7 3.96 1.09 0 -2 -7 7.08 1.26 0 2 -8 93.55 3.84 0 -2 -8 90.08 3.81 0 2 -9 4.04 1.32 0 -2 -9 4.61 1.37 0 2 -10 746.47 18.21 0 -2 -10 760.47 18.34 0 2 -11 4.31 1.62 0 -2 -11 4.53 1.70 0 2 -12 412.37 11.92 0 -2 -12 386.26 11.69 0 -2 -13 3.24 1.80 0 2 -13 1.19 1.32 0 3 0 -0.71 0.20 0 3 0 -0.33 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33.95 2.55 0 -4 -9 34.60 2.48 0 -4 -10 138.43 5.41 0 4 -10 129.18 5.25 0 4 -11 9.24 1.83 0 -4 -11 9.58 1.99 0 4 -12 102.94 5.05 0 -4 -12 103.63 5.09 0 -4 -13 8.52 2.29 0 4 -13 8.71 2.14 0 5 0 -0.72 0.29 0 5 0 -0.41 0.34 0 5 1 1265.50 25.69 0 5 -1 1262.69 25.70 0 5 1 1232.90 25.69 0 5 -1 1249.06 25.48 0 5 -2 -0.86 0.43 0 -5 -2 -1.49 0.39 0 5 -2 -1.54 0.32 0 5 2 -1.48 0.41 0 5 3 26.13 1.40 0 5 -3 28.04 1.37 0 5 -3 31.26 1.14 0 -5 -3 30.20 1.39 0 5 -4 8.95 0.91 0 -5 -4 9.70 0.97 0 -5 -5 144.50 4.24 0 5 -5 131.56 4.17 0 -5 -6 27.24 1.76 0 5 -6 26.46 1.81 0 5 -7 41.55 2.45 0 -5 -7 41.34 2.35 0 5 -8 62.10 3.14 0 -5 -8 68.86 3.25 0 5 -9 54.94 3.19 0 -5 -9 52.66 3.05 0 -5 -10 35.29 2.70 0 5 -10 35.63 2.77 0 5 -11 -0.43 1.09 0 -5 -11 0.11 1.40 0 -5 -12 10.41 2.18 0 5 -12 9.64 2.07 0 5 -13 -0.55 1.39 0 -5 -13 1.48 1.48 0 6 0 557.16 11.81 0 6 0 552.87 11.87 0 6 1 8.07 0.72 0 6 -1 5.01 0.62 0 6 1 4.82 0.67 0 6 -1 4.84 0.62 0 6 -2 337.92 7.69 0 -6 -2 346.80 7.64 0 6 2 318.60 7.76 0 6 -2 340.83 7.40 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2.09 0 -7 -10 12.60 2.03 0 7 -11 13.86 2.19 0 -7 -11 14.90 2.24 0 7 -12 1.39 1.46 0 -7 -12 -0.61 1.34 0 8 0 1848.66 37.77 0 8 0 1853.20 37.73 0 8 1 29.06 1.37 0 8 -1 24.13 1.31 0 8 -1 23.55 1.28 0 8 1 26.92 1.49 0 8 -2 1485.71 30.57 0 -8 -2 1549.20 30.91 0 8 2 1459.74 31.04 0 8 -2 1494.09 30.95 0 8 -3 35.54 1.52 0 -8 -3 35.65 1.72 0 8 -3 37.58 1.81 0 8 3 33.67 1.87 0 -8 -4 152.05 4.39 0 8 -4 149.03 4.40 0 8 4 140.85 4.55 0 8 -4 148.25 3.86 0 -8 -5 30.36 1.88 0 8 -5 33.72 1.96 0 8 -5 32.71 1.48 0 8 -6 390.47 10.00 0 -8 -6 388.81 9.92 0 8 -6 413.74 9.04 0 -8 -7 18.37 1.84 0 8 -7 16.92 1.82 0 -8 -8 851.89 19.53 0 8 -8 836.49 19.56 0 8 -9 4.09 1.50 0 -8 -9 3.41 1.40 0 -8 -10 182.34 6.55 0 8 -10 186.74 6.68 0 8 -11 28.35 2.78 0 -8 -11 20.26 2.43 0 -8 -12 87.18 4.64 0 8 -12 81.85 4.65 0 9 0 0.35 0.49 0 9 0 -0.19 0.49 0 9 1 2242.33 45.56 0 9 -1 2236.69 45.54 0 9 1 2276.02 45.62 0 9 -1 2180.15 45.30 0 -9 -2 10.72 1.07 0 9 -2 16.82 1.14 0 9 2 12.88 1.23 0 9 -2 11.50 1.07 0 9 -3 3234.12 64.79 0 9 3 3127.61 64.72 0 -9 -3 3187.75 64.67 0 9 -3 3201.33 63.98 0 9 4 21.73 1.69 0 9 -4 24.82 1.66 0 -9 -4 23.67 1.60 0 9 -4 23.54 1.33 0 9 -5 15.74 1.14 0 9 -5 13.67 1.44 0 -9 -5 14.99 1.49 0 9 -6 39.72 2.30 0 -9 -6 43.44 2.40 0 9 -6 44.03 1.82 0 -9 -7 43.73 2.62 0 9 -7 44.63 2.66 0 9 -8 4.83 1.44 0 -9 -8 1.52 1.20 0 -9 -9 659.61 16.45 0 9 -9 685.97 16.66 0 -9 -10 2.93 1.46 0 9 -10 4.27 1.57 0 -9 -11 262.01 8.62 0 9 -11 258.53 8.64 0 -9 -12 2.83 1.52 0 9 -12 3.94 1.80 0 10 0 789.22 16.96 0 10 0 767.09 16.77 0 10 -1 -0.41 0.57 0 10 -1 0.27 0.63 0 10 1 1.86 0.76 0 10 1 1.96 0.76 0 10 -2 2932.34 60.18 0 10 2 2959.48 60.22 0 10 -2 3000.84 59.68 0 -10 -2 2944.77 60.09 0 -10 -3 56.92 2.35 0 10 -3 56.79 2.43 0 10 3 53.03 2.63 0 10 -3 53.81 2.15 0 10 4 1717.75 36.11 0 10 -4 1701.21 35.88 0 10 -4 1709.54 35.04 0 -10 -4 1724.99 35.80 0 -10 -5 1.36 0.80 0 10 5 2.08 1.10 0 10 -5 1.99 0.63 0 10 -5 1.21 0.90 0 -10 -6 53.92 2.75 0 10 -6 61.13 2.92 0 -10 -7 9.00 1.48 0 10 -7 7.47 1.48 0 -10 -8 72.33 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18.13 0 -12 -2 857.56 18.35 0 12 2 845.53 18.75 0 12 -3 1.47 0.78 0 12 3 0.50 0.94 0 -12 -3 1.92 0.89 0 12 -3 0.22 0.75 0 12 4 254.54 7.66 0 12 -4 276.41 6.84 0 -12 -4 284.24 7.37 0 12 -4 275.49 7.44 0 12 -5 8.19 1.39 0 12 5 5.32 1.41 0 -12 -5 6.99 1.27 0 12 -6 36.88 2.48 0 -12 -6 42.10 2.51 0 -12 -7 35.04 2.52 0 12 -7 36.67 2.58 0 -12 -8 231.16 7.25 0 12 -8 223.25 7.32 0 12 -9 1.85 1.32 0 -12 -9 1.06 1.22 0 12 -10 136.08 5.71 0 -12 -10 139.34 5.69 0 -12 -11 17.43 2.25 0 12 -11 12.92 2.22 0 13 0 0.66 0.66 0 13 0 0.72 0.73 0 13 -1 105.53 3.75 0 13 1 111.77 3.71 0 13 1 111.36 3.98 0 13 -1 105.22 3.68 0 13 2 9.26 1.43 0 13 -2 9.85 1.26 0 13 -2 9.20 1.30 0 -13 -2 9.91 1.27 0 13 3 296.83 8.47 0 -13 -3 313.92 8.02 0 13 -3 319.46 8.13 0 13 -3 303.77 7.73 0 13 4 4.74 1.38 0 -13 -4 2.71 1.03 0 13 -4 5.70 0.96 0 13 -4 3.14 1.05 0 -13 -5 22.86 1.98 0 13 -5 23.75 2.02 0 13 5 22.30 2.25 0 -13 -6 9.38 1.56 0 13 -6 8.18 1.56 0 -13 -7 120.54 4.71 0 13 -7 119.66 4.83 0 -13 -8 3.13 1.36 0 13 -8 3.25 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5.97 1.95 -8 14 7 41.05 3.27 8 14 -7 39.41 3.15 8 14 -6 5.57 1.79 -8 14 6 5.95 1.79 -8 14 5 24.96 2.52 8 14 -5 28.87 2.75 -8 14 4 0.43 1.25 8 14 -4 0.86 1.20 -8 14 3 322.15 9.53 8 14 -3 318.22 9.49 8 14 -2 39.03 2.81 -8 14 2 39.66 3.03 8 14 -1 604.91 15.20 -8 14 1 605.63 15.25 -8 14 0 97.91 4.51 8 14 0 103.34 4.60 8 14 1 682.66 16.78 -8 14 -1 668.40 16.56 -8 -14 -2 182.39 6.39 -8 14 -2 175.26 6.27 -8 14 -3 50.00 3.28 -8 -14 -3 53.31 3.44 -8 -14 -4 3.10 1.47 -8 14 -4 2.81 1.51 -8 14 -5 3.32 1.50 -8 -14 -5 -0.26 1.46 -8 14 -6 7.86 1.77 -8 -14 -6 6.71 2.02 -8 14 -7 70.00 3.88 -8 -14 -7 71.99 4.44 -8 -14 -8 1.55 1.71 8 15 -9 2.11 1.77 -8 15 9 1.02 1.64 -8 15 8 56.06 3.79 8 15 -8 51.56 3.85 -8 15 7 23.95 2.73 8 15 -7 15.29 2.45 8 15 -6 0.61 1.25 -8 15 6 0.06 1.41 -8 15 5 15.51 2.34 8 15 -5 12.02 2.12 -8 15 4 63.58 3.73 8 15 -4 65.55 3.77 -8 15 3 3.48 1.69 8 15 -3 2.42 1.41 -8 15 2 831.65 19.67 8 15 -2 790.94 19.49 -8 15 1 49.05 3.29 8 15 -1 38.67 3.03 8 15 0 516.62 13.67 -8 15 0 524.74 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258.72 7.02 12 1 -2 251.18 6.73 -12 1 2 261.14 7.18 -12 1 1 438.06 10.96 12 1 -1 439.85 10.42 -12 1 0 117.59 4.45 12 1 0 124.91 4.01 -12 1 0 121.62 3.72 -12 1 -1 2051.32 42.03 -12 -1 -1 2028.44 42.32 -12 -1 -2 142.79 4.58 -12 1 -2 142.19 4.34 -12 1 -3 188.09 5.44 -12 -1 -3 185.77 5.61 -12 -1 -4 3.25 1.07 -12 1 -4 4.30 1.07 -12 1 -5 0.45 0.99 -12 -1 -5 0.44 0.99 -12 1 -6 0.89 0.97 -12 -1 -6 0.92 1.22 -12 -1 -7 79.03 3.90 -12 1 -7 78.36 3.73 -12 1 -8 0.31 1.01 -12 -1 -8 0.76 1.20 -12 1 -9 221.73 7.34 -12 -1 -9 207.63 7.42 12 2 -11 14.36 2.43 12 -2 -11 14.60 1.96 12 -2 -10 229.51 7.57 12 2 -10 221.09 7.86 12 -2 -9 28.17 2.45 12 2 -9 30.05 2.72 12 -2 -8 136.61 5.08 12 2 -8 132.04 5.30 12 2 -7 0.60 1.09 12 -2 -7 2.09 1.03 -12 2 6 1.25 1.00 12 -2 -6 -0.01 0.76 12 2 -6 -0.98 0.91 12 2 -5 6.34 1.31 12 -2 -5 5.36 1.11 -12 2 5 6.66 1.22 12 2 -4 821.09 18.58 12 -2 -4 844.05 18.01 -12 -2 4 807.06 17.98 -12 2 4 812.29 18.46 -12 -2 3 472.39 11.21 12 2 -3 476.69 11.45 -12 2 3 464.71 11.60 12 -2 -3 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15.20 1.96 12 8 -2 574.49 14.31 -12 8 2 580.80 14.48 -12 8 1 21.41 2.26 12 8 -1 17.37 1.90 12 8 0 548.51 13.83 -12 8 0 555.13 14.03 -12 8 -1 30.71 2.65 12 8 1 38.18 2.68 -12 8 -2 196.73 6.86 -12 -8 -2 202.33 6.70 -12 -8 -3 3.58 1.43 -12 8 -3 3.12 1.49 -12 -8 -4 6.23 1.71 -12 8 -4 9.61 1.94 -12 8 -5 55.61 3.68 -12 -8 -5 58.61 3.58 -12 8 -6 32.21 3.05 -12 -8 -6 41.19 3.08 -12 8 -7 0.17 1.54 -12 -8 -7 -0.16 1.26 -12 8 -8 119.67 5.62 -12 -8 -8 103.24 5.30 12 9 -10 2.80 1.69 -12 9 9 132.41 5.54 12 9 -9 136.98 6.17 12 9 -8 19.91 2.59 -12 9 8 18.28 2.35 -12 9 7 0.21 1.23 12 9 -7 -0.06 1.36 12 9 -6 54.22 3.53 -12 9 6 57.04 3.45 -12 9 5 43.23 3.06 12 9 -5 52.76 3.25 12 9 -4 32.06 2.55 -12 9 4 33.88 2.61 12 9 -3 661.16 16.20 -12 9 3 650.57 16.18 12 9 -2 5.49 1.62 -12 9 2 5.55 1.53 -12 9 1 992.16 22.81 12 9 -1 974.83 22.57 -12 9 0 7.86 1.72 12 9 0 4.18 1.58 -12 9 -1 259.12 8.18 12 9 1 260.19 8.04 -12 -9 -2 6.29 1.63 -12 9 -2 5.72 1.60 -12 -9 -3 183.70 6.64 -12 9 -3 195.84 6.91 -12 9 -4 25.84 2.72 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1.73 -15 7 -6 3.93 2.04 15 8 -8 92.52 5.04 15 8 -7 40.09 3.35 -15 8 7 48.22 3.51 15 8 -6 158.97 6.41 -15 8 6 152.28 6.14 -15 8 5 0.61 1.35 15 8 -5 0.94 1.46 15 8 -4 280.75 8.90 -15 8 4 273.70 8.86 -15 8 3 3.05 1.57 15 8 -3 1.74 1.43 15 8 -2 44.49 3.11 -15 8 2 43.88 3.21 -15 8 1 2.63 1.47 15 8 -1 2.59 1.43 15 8 0 102.63 4.68 -15 8 0 103.21 4.96 -15 8 -1 0.91 1.45 -15 -8 -1 2.39 1.42 -15 8 -2 353.38 10.85 -15 -8 -2 353.50 10.41 -15 -8 -3 17.22 2.33 -15 8 -3 18.07 2.54 -15 -8 -4 389.15 11.34 -15 8 -4 374.57 11.69 -15 8 -5 15.38 2.72 -15 -8 -5 15.11 2.39 15 9 -8 0.34 1.56 15 9 -7 410.89 12.44 -15 9 7 428.27 12.21 -15 9 6 2.42 1.68 15 9 -6 2.26 1.56 -15 9 5 445.31 12.53 15 9 -5 441.96 12.68 -15 9 4 32.35 2.82 15 9 -4 35.82 3.09 -15 9 3 202.74 7.44 15 9 -3 220.79 7.56 15 9 -2 4.23 1.69 -15 9 2 3.53 1.58 15 9 -1 14.69 2.25 -15 9 1 14.70 2.29 -15 9 0 10.29 2.13 15 9 0 11.43 2.04 -15 -9 -1 102.92 4.84 -15 9 -1 104.26 5.19 -15 -9 -2 0.54 1.37 -15 9 -2 1.14 1.47 -15 -9 -3 397.32 11.56 -15 9 -3 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