#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/58/2225828.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_2225828_Fobs loop_ _publ_author_name 'Bon, Vladimir V.' 'Dudko, Anatolij V.' 'Kozachkova, Alexandra N.' 'Pekhnyo, Vasily I.' 'Tsaryk, Natalia V.' _publ_section_title ; Bis[(1-ammonioethane-1,1-diyl)diphosphonato-\k^2^O,O']diaquanickel(II) nonahydrate ; _journal_coeditor_code EZ2208 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m591 _journal_page_last m592 _journal_volume 66 _journal_year 2010 _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 106.169 _cell_angle_gamma 90.000 _cell_length_a 15.1408 _cell_length_b 13.1972 _cell_length_c 12.9344 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7464 _[local]_cod_data_source_file ez2208Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 25 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 267.17 _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 0 817.19 202.75 9.80 o 2 0 0 2145.01 1860.40 19.04 o 3 0 0 12698.02 13295.82 119.69 o 4 0 0 2006.97 1953.85 22.70 o 5 0 0 107.46 123.34 6.52 o 6 0 0 8524.27 7956.34 100.24 o 7 0 0 5139.41 5879.66 54.80 o 8 0 0 1862.59 1894.89 24.07 o 9 0 0 1729.78 1956.13 25.60 o 10 0 0 51.22 34.12 6.94 o 11 0 0 722.87 767.20 27.05 o 12 0 0 10290.62 9885.34 221.52 o 13 0 0 871.97 829.58 137.55 o 14 0 0 3064.41 2954.58 149.99 o 15 0 0 2155.30 2018.46 125.87 o 16 0 0 3419.82 3632.18 180.89 o 17 0 0 823.26 725.83 89.69 o 18 0 0 994.96 923.31 101.00 o 19 0 0 297.23 290.18 76.13 o 1 1 0 3585.14 3650.10 24.76 o 2 1 0 14822.97 16020.05 107.65 o 3 1 0 2983.35 3415.43 24.61 o 4 1 0 5830.66 6266.12 42.26 o 5 1 0 797.09 656.20 8.30 o 6 1 0 4914.09 5403.32 35.75 o 7 1 0 1094.39 1076.16 11.34 o 8 1 0 7470.09 7492.82 47.48 o 9 1 0 200.22 203.26 7.50 o 10 1 0 1014.99 1049.32 14.69 o 11 1 0 63.26 52.21 9.22 o 12 1 0 3612.64 3556.12 74.14 o 13 1 0 733.97 779.86 42.47 o 14 1 0 2973.99 3091.61 181.27 o 15 1 0 796.26 780.26 58.06 o 16 1 0 2.15 -22.14 24.50 o 17 1 0 0.64 0.96 26.58 o 18 1 0 13.41 32.53 33.15 o 19 1 0 443.14 419.73 62.18 o 0 2 0 15849.19 16045.39 136.96 o 1 2 0 2282.80 2154.25 15.72 o 2 2 0 5893.98 6018.03 39.50 o 3 2 0 1458.77 1307.44 11.50 o 4 2 0 17526.08 18780.31 113.57 o 5 2 0 34.79 16.76 2.57 o 6 2 0 188.74 103.46 4.09 o 7 2 0 16.61 15.19 2.84 o 8 2 0 5175.34 4933.31 34.80 o 9 2 0 265.76 248.76 6.83 o 10 2 0 16905.25 17332.72 129.69 o 11 2 0 146.21 185.94 11.03 o 12 2 0 78.09 74.45 17.36 o 13 2 0 124.39 128.47 24.61 o 14 2 0 1193.93 1084.45 50.56 o 15 2 0 188.39 155.34 39.57 o 16 2 0 4716.20 4862.02 336.54 o 17 2 0 34.06 54.71 31.39 o 18 2 0 1873.96 1872.94 95.72 o 19 2 0 505.57 559.88 63.40 o 1 3 0 1.12 12.55 2.70 o 2 3 0 594.37 723.96 8.02 o 3 3 0 54.60 45.64 3.00 o 4 3 0 32983.00 33912.52 187.66 o 5 3 0 4497.68 4398.44 31.22 o 6 3 0 1001.30 1129.19 11.81 o 7 3 0 3444.30 3792.11 27.00 o 8 3 0 3934.38 4131.21 29.46 o 9 3 0 326.57 384.50 8.48 o 10 3 0 611.95 588.75 15.46 o 11 3 0 792.06 844.94 21.38 o 12 3 0 4348.84 4198.23 75.27 o 13 3 0 276.89 343.46 31.98 o 14 3 0 595.49 719.29 44.17 o 15 3 0 676.11 767.11 47.14 o 16 3 0 147.70 213.00 41.10 o 17 3 0 365.87 287.92 82.16 o 18 3 0 787.19 819.92 68.75 o 19 3 0 957.12 897.95 76.13 o 0 4 0 657.30 683.96 12.80 o 1 4 0 4623.78 5057.24 34.48 o 2 4 0 26751.51 26242.28 149.88 o 3 4 0 11.84 28.47 2.74 o 4 4 0 15868.68 16214.25 93.28 o 5 4 0 187.01 167.24 4.83 o 6 4 0 11260.98 12026.50 74.92 o 7 4 0 8995.66 9178.43 58.34 o 8 4 0 688.26 625.33 10.22 o 9 4 0 1834.26 1827.63 20.99 o 10 4 0 3402.35 3253.96 42.21 o 11 4 0 58.53 64.35 12.13 o 12 4 0 112.69 154.09 20.32 o 13 4 0 1393.04 1427.43 50.48 o 14 4 0 2957.33 2875.55 85.13 o 15 4 0 1907.03 2006.97 71.98 o 16 4 0 1082.89 1045.00 59.95 o 17 4 0 284.99 219.02 42.90 o 18 4 0 2823.70 2939.57 121.63 o 1 5 0 1067.31 927.31 10.86 o 2 5 0 2575.19 2533.66 20.57 o 3 5 0 547.72 557.07 7.92 o 4 5 0 7.16 21.79 3.29 o 5 5 0 565.46 578.88 8.67 o 6 5 0 45.54 50.56 4.29 o 7 5 0 31.89 29.38 3.95 o 8 5 0 999.75 957.44 13.38 o 9 5 0 238.74 274.64 9.55 o 10 5 0 1821.06 1774.60 32.24 o 11 5 0 278.60 246.35 16.83 o 12 5 0 937.65 878.83 35.27 o 13 5 0 19.72 23.97 16.41 o 14 5 0 1574.30 1452.44 60.06 o 15 5 0 343.31 366.76 61.04 o 16 5 0 425.74 510.11 43.62 o 17 5 0 252.37 317.93 53.51 o 18 5 0 218.02 292.73 72.36 o 0 6 0 494.29 427.86 10.29 o 1 6 0 3104.22 2848.88 22.36 o 2 6 0 4726.84 4474.56 32.81 o 3 6 0 1727.55 1778.38 17.02 o 4 6 0 5084.60 5092.60 38.37 o 5 6 0 513.04 523.70 10.03 o 6 6 0 4423.56 4376.99 33.76 o 7 6 0 2441.35 2274.76 22.34 o 8 6 0 2173.67 2202.10 24.61 o 9 6 0 73.69 62.65 9.63 o 10 6 0 1175.59 1143.99 33.33 o 11 6 0 247.84 252.28 17.40 o 12 6 0 3660.60 3550.15 63.54 o 13 6 0 1419.37 1335.20 47.51 o 14 6 0 4278.82 4403.82 95.78 o 15 6 0 752.57 699.37 47.23 o 16 6 0 140.90 214.90 57.66 o 17 6 0 196.20 173.19 45.30 o 18 6 0 1247.06 1389.11 131.90 o 1 7 0 1268.58 1369.32 14.84 o 2 7 0 730.80 733.73 13.21 o 3 7 0 597.78 677.90 10.58 o 4 7 0 3146.81 3213.52 27.77 o 5 7 0 638.83 593.91 11.65 o 6 7 0 2509.28 2587.00 24.66 o 7 7 0 45.59 40.09 6.21 o 8 7 0 75.00 74.64 9.65 o 9 7 0 95.16 113.17 12.34 o 10 7 0 259.91 268.36 16.79 o 11 7 0 1978.48 2019.99 45.33 o 12 7 0 19.38 19.76 14.88 o 13 7 0 378.30 302.79 33.96 o 14 7 0 46.44 50.98 24.71 o 15 7 0 532.50 609.71 58.89 o 16 7 0 357.85 339.79 128.13 o 17 7 0 558.80 827.87 72.46 o 0 8 0 2542.00 2637.17 33.60 o 1 8 0 4691.27 4812.32 35.76 o 2 8 0 17577.06 17348.66 118.90 o 3 8 0 1555.52 1649.25 18.54 o 4 8 0 5005.99 4936.66 40.52 o 5 8 0 12704.82 12665.45 91.23 o 6 8 0 12.98 19.86 6.28 o 7 8 0 4.19 9.45 7.05 o 8 8 0 400.69 427.79 18.30 o 9 8 0 2026.33 1928.80 36.32 o 10 8 0 710.48 709.36 27.41 o 11 8 0 1372.73 1303.43 50.93 o 12 8 0 5555.06 5486.59 107.38 o 13 8 0 2598.87 2631.80 94.73 o 14 8 0 633.61 650.92 47.41 o 15 8 0 166.57 108.84 31.60 o 16 8 0 559.87 466.57 57.55 o 17 8 0 1784.41 1816.01 99.13 o 1 9 0 13114.20 12906.03 93.61 o 2 9 0 2303.13 2406.79 28.12 o 3 9 0 9043.05 9042.70 103.08 o 4 9 0 34.82 52.66 7.91 o 5 9 0 24.84 19.41 7.53 o 6 9 0 6699.92 6533.65 88.06 o 7 9 0 5938.00 6058.97 75.47 o 8 9 0 6.92 15.60 10.72 o 9 9 0 921.73 882.68 29.36 o 10 9 0 6394.24 6182.25 132.25 o 11 9 0 742.50 721.31 34.73 o 12 9 0 1220.13 1180.31 50.35 o 13 9 0 5.66 10.20 23.79 o 14 9 0 3.27 16.55 24.11 o 15 9 0 290.99 374.51 43.07 o 16 9 0 269.63 323.53 94.21 o 0 10 0 12521.76 12178.11 170.79 o 1 10 0 1900.19 1836.15 34.72 o 2 10 0 11987.13 12169.85 114.20 o 3 10 0 3226.66 3258.94 45.88 o 4 10 0 91.99 99.18 11.28 o 5 10 0 2399.05 2367.19 35.94 o 6 10 0 111.72 120.40 12.46 o 7 10 0 4.78 -0.47 11.72 o 8 10 0 11.39 13.67 12.68 o 9 10 0 1243.69 1174.03 37.51 o 10 10 0 2971.07 3007.05 68.21 o 11 10 0 835.94 820.88 37.54 o 12 10 0 218.74 243.60 26.38 o 13 10 0 1.35 -11.22 24.89 o 14 10 0 452.94 528.20 47.54 o 15 10 0 950.10 804.44 65.43 o 16 10 0 2910.76 2972.80 329.00 o 1 11 0 782.20 838.28 31.12 o 2 11 0 221.02 179.12 15.41 o 3 11 0 4127.20 4111.66 59.61 o 4 11 0 62.96 63.26 12.74 o 5 11 0 762.94 701.57 28.74 o 6 11 0 249.17 262.70 19.22 o 7 11 0 130.96 139.96 16.78 o 8 11 0 0.63 -7.23 12.77 o 9 11 0 2233.00 2227.37 58.18 o 10 11 0 1497.23 1549.13 49.64 o 11 11 0 1050.45 1011.22 42.63 o 12 11 0 176.56 174.62 25.51 o 13 11 0 1236.02 1290.67 56.21 o 14 11 0 316.40 332.39 42.47 o 15 11 0 389.25 450.34 60.49 o 0 12 0 3112.32 3054.40 72.42 o 1 12 0 855.72 827.97 33.90 o 2 12 0 445.44 473.62 21.66 o 3 12 0 1517.13 1492.78 34.76 o 4 12 0 1165.31 1113.05 33.30 o 5 12 0 0.92 0.52 12.50 o 6 12 0 2164.73 2273.39 52.94 o 7 12 0 9.23 26.49 15.72 o 8 12 0 2030.97 2056.84 51.72 o 9 12 0 1581.87 1590.62 50.76 o 10 12 0 3949.09 3899.56 84.22 o 11 12 0 952.79 984.46 48.89 o 12 12 0 135.98 139.74 29.07 o 13 12 0 263.28 289.87 34.55 o 14 12 0 27.37 72.51 38.61 o 1 13 0 17.12 6.42 12.42 o 2 13 0 91.18 117.05 15.84 o 3 13 0 2319.06 2408.78 46.96 o 4 13 0 1991.00 2013.48 46.14 o 5 13 0 375.43 423.90 27.72 o 6 13 0 24.40 21.66 16.24 o 7 13 0 239.75 232.48 24.18 o 8 13 0 26.86 57.19 28.61 o 9 13 0 2650.88 2753.07 138.68 o 10 13 0 478.94 470.59 45.59 o 11 13 0 3.60 -24.61 25.75 o 12 13 0 1059.23 1032.54 62.37 o 13 13 0 23.54 26.03 35.74 o 0 14 0 5313.39 5351.22 177.11 o 1 14 0 6.64 -8.53 13.11 o 2 14 0 406.07 422.01 23.87 o 3 14 0 57.37 52.28 16.01 o 4 14 0 552.21 532.71 29.98 o 5 14 0 450.59 520.20 33.83 o 6 14 0 1156.29 1172.14 46.66 o 7 14 0 76.15 99.54 22.91 o 8 14 0 809.20 789.60 52.88 o 9 14 0 42.73 18.69 28.24 o 10 14 0 6.88 20.12 29.44 o 11 14 0 1873.04 2021.23 100.69 o 1 15 0 808.59 807.08 44.97 o 2 15 0 106.49 102.73 22.58 o 3 15 0 165.83 159.54 29.60 o 4 15 0 256.91 273.79 32.18 o 5 15 0 674.71 740.32 57.49 o 6 15 0 1534.02 1579.84 60.63 o 7 15 0 332.33 311.26 35.78 o 8 15 0 0.98 -25.94 25.94 o 9 15 0 56.42 40.83 35.14 o 10 15 0 376.02 364.80 79.14 o 0 16 0 180.93 273.05 38.92 o 1 16 0 1233.18 1219.30 76.78 o 2 16 0 2412.00 2477.69 66.14 o 3 16 0 170.69 223.19 36.01 o 4 16 0 1073.71 1118.30 76.15 o 5 16 0 64.51 51.04 26.69 o 6 16 0 989.70 1002.39 71.69 o 7 16 0 291.09 394.78 40.40 o 8 16 0 1166.41 1080.83 113.81 o 1 17 0 47.66 84.94 24.77 o 2 17 0 1316.16 1406.77 64.70 o 3 17 0 589.84 610.58 46.06 o 4 17 0 145.34 153.63 32.89 o 5 17 0 626.95 677.41 56.26 o -19 1 1 124.17 105.72 39.27 o -18 1 1 524.23 592.40 60.22 o -17 1 1 1635.12 1764.53 88.73 o -16 1 1 2990.20 3150.09 117.47 o -15 1 1 1351.88 1127.65 68.97 o -14 1 1 1469.63 1533.12 74.31 o -13 1 1 1018.20 978.82 110.38 o -12 1 1 17822.18 17799.45 203.40 o -11 1 1 4589.18 4934.61 59.68 o -10 1 1 65.56 67.58 5.79 o -9 1 1 1596.41 1591.82 15.88 o -8 1 1 3115.52 3050.68 23.37 o -7 1 1 1407.08 1451.05 13.85 o -6 1 1 6042.34 7422.92 48.94 o -5 1 1 2128.06 1838.08 15.62 o -4 1 1 2592.80 2392.19 18.89 o -3 1 1 6042.12 6279.20 46.50 o -2 1 1 11649.33 11574.42 84.66 o -1 1 1 1949.53 1904.65 19.56 o 0 1 1 71380.04 73387.26 574.72 o 1 1 1 5314.19 5570.91 35.53 o 2 1 1 584.83 634.47 5.89 o 3 1 1 41410.28 42240.62 232.29 o 4 1 1 35382.44 35635.40 210.53 o 5 1 1 2939.17 2989.19 21.81 o 6 1 1 16.31 52.27 4.39 o 7 1 1 2536.20 2587.01 21.12 o 8 1 1 719.19 682.42 10.03 o 9 1 1 8855.19 8889.44 59.00 o 10 1 1 9763.10 10055.38 83.61 o 11 1 1 2028.07 2079.10 37.41 o 12 1 1 133.02 183.42 24.97 o 13 1 1 628.11 711.17 54.72 o 14 1 1 193.43 276.96 31.50 o 15 1 1 511.95 462.98 48.89 o 16 1 1 2738.27 2601.95 106.86 o 17 1 1 3.47 18.62 30.32 o 18 1 1 1999.33 1966.46 143.21 o 19 1 1 2083.18 2171.44 109.19 o -19 2 1 2749.52 2562.93 123.61 o -18 2 1 110.56 121.08 39.70 o -17 2 1 161.72 194.36 40.67 o -16 2 1 1693.78 1675.17 82.89 o -15 2 1 219.56 228.84 38.31 o -14 2 1 29.12 41.45 23.63 o -13 2 1 322.78 383.54 26.83 o -12 2 1 17639.73 17261.95 228.42 o -11 2 1 23.61 18.84 7.73 o -10 2 1 11509.85 11597.40 94.56 o -9 2 1 110.43 110.58 5.44 o -8 2 1 150.98 172.75 5.17 o -7 2 1 1357.79 1444.47 14.02 o -6 2 1 25.94 16.44 2.93 o -5 2 1 48.93 24.53 2.74 o -4 2 1 1717.83 1590.64 13.84 o -3 2 1 11292.95 11563.81 77.35 o -2 2 1 8220.55 8396.51 56.79 o -1 2 1 31.01 31.73 1.79 o 0 2 1 2872.20 3155.34 22.23 o 1 2 1 5515.60 5804.45 37.68 o 2 2 1 6667.96 7088.19 45.86 o 3 2 1 106.79 90.83 3.49 o 4 2 1 516.80 484.58 6.73 o 5 2 1 3184.72 3574.25 25.05 o 6 2 1 338.13 277.87 5.95 o 7 2 1 1930.23 1932.10 17.05 o 8 2 1 862.27 835.83 10.97 o 9 2 1 372.41 416.41 8.52 o 10 2 1 1908.71 2028.67 24.69 o 11 2 1 7.72 20.79 11.18 o 12 2 1 966.93 1017.85 42.10 o 13 2 1 3927.38 4048.28 100.83 o 14 2 1 1795.80 1818.44 69.40 o 15 2 1 646.44 645.88 55.41 o 16 2 1 634.83 628.34 56.96 o 17 2 1 1422.18 1300.50 140.57 o 18 2 1 99.75 141.87 42.09 o 19 2 1 72.17 68.59 55.02 o -19 3 1 903.07 944.51 75.78 o -18 3 1 2469.35 2568.47 112.61 o -17 3 1 1.13 27.54 30.32 o -16 3 1 2683.78 2573.50 104.68 o -15 3 1 4.79 19.36 24.46 o -14 3 1 247.44 209.78 28.47 o -13 3 1 11.75 26.12 15.91 o -12 3 1 2305.94 2386.15 45.05 o -11 3 1 3.64 19.51 9.00 o -10 3 1 9534.57 9661.36 79.30 o -9 3 1 9.40 8.73 4.99 o -8 3 1 223.70 209.70 5.66 o -7 3 1 1585.69 1766.76 14.84 o -6 3 1 5743.22 6286.43 39.63 o -5 3 1 2156.51 2424.04 18.89 o -4 3 1 32946.80 33360.32 197.40 o -3 3 1 10.90 8.78 2.31 o -2 3 1 6125.67 5843.71 40.30 o -1 3 1 2401.32 2188.58 17.59 o 0 3 1 15.88 28.19 2.60 o 1 3 1 753.75 874.33 8.44 o 2 3 1 37600.88 39033.96 218.97 o 3 3 1 4055.60 4080.35 27.21 o 4 3 1 23.74 65.53 3.52 o 5 3 1 12697.45 13187.68 81.93 o 6 3 1 7625.18 8486.86 54.67 o 7 3 1 2427.06 2668.96 21.73 o 8 3 1 2689.45 2568.36 21.86 o 9 3 1 1259.62 1306.10 15.56 o 10 3 1 3382.29 3281.69 33.02 o 11 3 1 536.70 538.83 22.45 o 12 3 1 941.17 856.38 36.40 o 13 3 1 3204.64 3088.82 72.54 o 14 3 1 3178.27 3396.66 94.43 o 15 3 1 75.46 120.44 26.65 o 16 3 1 2284.84 2341.12 81.11 o 17 3 1 118.36 91.64 35.95 o 18 3 1 462.46 438.73 56.49 o -19 4 1 718.45 752.18 137.18 o -18 4 1 505.21 484.41 57.98 o -17 4 1 45.51 26.15 30.90 o -16 4 1 108.02 101.73 32.04 o -15 4 1 108.16 113.87 25.70 o -14 4 1 312.91 362.86 33.64 o -13 4 1 6.81 23.39 16.50 o -12 4 1 121.10 121.09 14.39 o -11 4 1 378.45 384.36 16.20 o -10 4 1 0.27 8.25 7.47 o -9 4 1 1.56 -4.25 4.25 o -8 4 1 1731.91 1825.73 17.57 o -7 4 1 47.61 97.86 4.53 o -6 4 1 1.97 6.27 2.76 o -5 4 1 107.20 165.11 4.89 o -4 4 1 1592.10 1520.79 14.25 o -3 4 1 12052.76 11977.62 73.25 o -2 4 1 201.98 175.37 5.05 o -1 4 1 5982.55 5853.53 40.20 o 0 4 1 33507.67 33538.21 198.89 o 1 4 1 1064.68 1033.98 10.00 o 2 4 1 178.37 202.36 5.10 o 3 4 1 7764.83 8440.07 51.11 o 4 4 1 94.58 45.60 3.50 o 5 4 1 1.09 12.49 3.19 o 6 4 1 2053.92 2465.48 20.99 o 7 4 1 4402.00 4572.53 33.64 o 8 4 1 130.30 140.57 6.04 o 9 4 1 1102.73 1096.90 16.48 o 10 4 1 3129.79 3043.83 39.62 o 11 4 1 2718.82 2852.03 47.81 o 12 4 1 197.20 180.44 19.00 o 13 4 1 2852.71 2783.06 97.37 o 14 4 1 392.25 311.42 34.19 o 15 4 1 63.99 52.53 24.21 o 16 4 1 204.55 252.82 35.35 o 17 4 1 170.22 204.48 75.75 o 18 4 1 194.14 233.70 47.68 o -18 5 1 1082.89 850.64 70.50 o -17 5 1 6.09 22.77 30.32 o 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