#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221877.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_2221877_Fobs loop_ _publ_author_name 'Li, Shen-Xin' 'Zou, Li-Ke' 'Xie, Bin' 'Wang, Jun' 'Li, Jian-Zhang' _publ_section_title ; Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate ; _journal_coeditor_code ZL2188 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m477 _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 121.260 _cell_angle_gamma 90.000 _cell_length_a 21.7880 _cell_length_b 7.8920 _cell_length_c 13.9970 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8262 _[local]_cod_data_source_file zl2188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hi in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.96 _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 38141.63 34348.49 1088.37 o 4 0 0 10543.14 9613.35 39.00 o 6 0 0 7908.10 7173.52 164.62 o 8 0 0 3154.40 2558.39 20.66 o 10 0 0 3957.54 3287.49 78.99 o 12 0 0 1485.76 1436.81 59.03 o 14 0 0 1877.49 1853.88 43.84 o 16 0 0 4107.16 3712.40 53.05 o 18 0 0 595.52 670.71 21.06 o 20 0 0 121.61 169.62 18.18 o 22 0 0 401.26 407.85 27.24 o 1 1 0 15422.01 15821.93 401.76 o 3 1 0 583.72 727.46 20.39 o 5 1 0 11533.45 11517.17 58.72 o 7 1 0 484.98 500.20 23.56 o 9 1 0 1450.21 1620.90 79.18 o 11 1 0 5245.95 4671.78 76.43 o 13 1 0 3826.91 3730.16 37.14 o 15 1 0 4536.22 4007.79 62.80 o 17 1 0 1479.94 1321.30 31.82 o 19 1 0 194.86 200.56 28.94 o 21 1 0 330.93 384.66 35.71 o 2 2 0 6464.83 6968.30 46.13 o 4 2 0 733.12 713.11 12.05 o 6 2 0 1859.46 2273.27 71.95 o 8 2 0 9872.10 10320.50 56.39 o 10 2 0 7872.29 7151.51 160.69 o 12 2 0 1157.73 1037.45 41.22 o 14 2 0 638.96 659.60 23.43 o 16 2 0 854.11 831.10 38.42 o 18 2 0 359.57 357.26 31.23 o 20 2 0 312.46 304.02 22.84 o 22 2 0 255.27 308.18 24.33 o 1 3 0 2059.63 2092.90 24.93 o 3 3 0 1299.61 1257.91 20.85 o 5 3 0 10785.35 12034.50 68.74 o 7 3 0 13068.02 13654.68 79.76 o 9 3 0 5378.04 4489.92 48.71 o 11 3 0 3054.45 2400.20 39.44 o 13 3 0 1165.03 1295.73 30.43 o 15 3 0 424.08 415.05 26.69 o 17 3 0 819.54 679.63 26.08 o 19 3 0 464.51 425.89 32.55 o 21 3 0 199.57 198.36 24.65 o 0 4 0 1198.32 1317.50 23.72 o 2 4 0 5001.65 5062.82 46.82 o 4 4 0 6956.34 7136.98 57.85 o 6 4 0 4092.03 4223.95 45.37 o 8 4 0 5261.32 5168.60 54.54 o 10 4 0 2418.38 2295.02 39.42 o 12 4 0 779.63 753.02 26.16 o 14 4 0 500.50 516.77 23.08 o 16 4 0 719.59 708.23 41.02 o 18 4 0 686.68 713.42 42.67 o 20 4 0 245.11 261.69 32.50 o 1 5 0 2191.07 2223.38 36.45 o 3 5 0 4775.22 4457.40 51.06 o 5 5 0 617.62 568.99 19.92 o 7 5 0 1600.32 1641.30 34.66 o 9 5 0 2083.66 1959.91 38.76 o 11 5 0 167.25 174.05 16.55 o 13 5 0 362.70 372.31 31.64 o 15 5 0 577.23 572.99 37.08 o 17 5 0 499.79 523.77 36.38 o 19 5 0 420.13 377.47 39.85 o 0 6 0 1327.47 1462.37 33.65 o 2 6 0 1091.81 1251.79 31.10 o 4 6 0 604.97 573.89 22.32 o 6 6 0 1773.62 1669.09 38.16 o 8 6 0 1860.85 1755.95 40.68 o 10 6 0 103.63 56.23 21.67 o 12 6 0 237.25 186.83 28.59 o 14 6 0 790.11 825.66 42.86 o 16 6 0 480.97 512.44 40.61 o 1 7 0 1710.03 1721.24 54.95 o 3 7 0 600.31 634.19 27.44 o 5 7 0 405.09 336.77 22.55 o 7 7 0 1105.67 1089.97 37.82 o 9 7 0 941.97 986.99 34.73 o 11 7 0 347.07 348.60 22.37 o 13 7 0 217.41 194.13 33.15 o 15 7 0 210.51 244.78 34.86 o 0 8 0 127.85 120.54 30.84 o 2 8 0 336.57 300.18 39.53 o 4 8 0 481.23 491.74 26.59 o 6 8 0 426.36 392.83 27.19 o 8 8 0 443.17 468.33 27.89 o 10 8 0 183.30 182.70 21.02 o 12 8 0 137.41 147.37 19.20 o 1 9 0 395.05 443.72 43.42 o 3 9 0 137.96 168.84 20.47 o 5 9 0 55.61 82.41 17.12 o 7 9 0 111.70 83.66 32.64 o -23 1 1 12.09 13.82 20.56 o -21 1 1 0.44 0.03 19.98 o -19 1 1 49.04 67.28 18.03 o -17 1 1 291.45 304.99 24.67 o -15 1 1 195.45 200.74 21.38 o -13 1 1 109.47 107.31 10.26 o -11 1 1 1221.61 1075.34 22.40 o -9 1 1 868.59 868.31 17.88 o -7 1 1 155.62 111.66 6.95 o -5 1 1 7033.80 7035.89 37.69 o -3 1 1 241.88 292.59 6.94 o 1 1 1 2119.80 1854.39 16.09 o 3 1 1 925.35 813.20 12.80 o 5 1 1 691.62 627.27 13.67 o 7 1 1 300.30 302.25 11.01 o 9 1 1 2.53 0.01 13.08 o 11 1 1 43.58 35.40 11.84 o 13 1 1 4.51 0.01 15.51 o 15 1 1 7.83 24.10 17.55 o 17 1 1 36.93 37.79 20.55 o 19 1 1 8.63 0.03 20.66 o 21 1 1 14.78 42.59 19.88 o -22 2 1 3.06 21.51 10.99 o -20 2 1 3.84 27.54 17.17 o -18 2 1 10.53 16.01 14.77 o -16 2 1 12.24 25.83 15.96 o -14 2 1 12.96 59.40 15.84 o -12 2 1 40.21 44.42 8.68 o -10 2 1 4438.93 4613.19 46.51 o -8 2 1 842.68 779.66 17.83 o -6 2 1 4399.92 4493.98 36.09 o -4 2 1 5399.16 6231.87 39.01 o -2 2 1 586.76 666.71 12.08 o 0 2 1 3851.89 3841.03 32.03 o 2 2 1 551.72 584.53 12.45 o 4 2 1 638.81 818.21 15.86 o 6 2 1 495.97 527.39 14.61 o 8 2 1 67.90 76.72 8.47 o 10 2 1 108.84 143.53 10.59 o 12 2 1 107.62 103.10 10.86 o 14 2 1 9.37 11.33 16.76 o 16 2 1 14.72 26.25 17.50 o 18 2 1 38.81 34.32 19.66 o 20 2 1 18.99 31.49 19.62 o -21 3 1 0.77 6.52 20.55 o -19 3 1 0.00 0.03 18.77 o -17 3 1 310.52 268.82 26.60 o -15 3 1 0.60 12.44 10.99 o -13 3 1 117.19 80.69 12.20 o -11 3 1 328.38 307.82 14.58 o -9 3 1 908.44 967.87 22.05 o -7 3 1 3088.94 2769.54 34.26 o -5 3 1 2544.71 2615.63 30.48 o -3 3 1 641.76 579.30 14.10 o -1 3 1 66.84 43.00 6.21 o 1 3 1 6504.24 7117.89 48.17 o 3 3 1 5731.45 5832.57 45.62 o 5 3 1 1853.59 2142.57 29.71 o 7 3 1 289.61 345.14 13.74 o 9 3 1 124.01 141.81 12.22 o 11 3 1 11.03 9.80 16.76 o 13 3 1 5.27 21.38 16.57 o 15 3 1 76.39 73.67 19.94 o 17 3 1 0.03 33.80 18.82 o 19 3 1 27.81 0.02 26.62 o -20 4 1 1.26 0.03 21.53 o -18 4 1 42.94 38.03 22.43 o -16 4 1 28.19 24.14 17.97 o -14 4 1 805.95 755.79 27.15 o -12 4 1 21.51 23.10 9.10 o -10 4 1 84.64 110.85 13.06 o -8 4 1 648.81 603.73 19.41 o -6 4 1 231.39 222.36 13.48 o -4 4 1 2618.24 2716.30 34.76 o -2 4 1 141.19 166.92 10.67 o 0 4 1 12.34 41.88 12.54 o 2 4 1 115.75 96.23 9.69 o 4 4 1 452.10 405.04 16.89 o 6 4 1 6.73 19.29 13.56 o 8 4 1 216.37 222.67 13.91 o 10 4 1 53.82 73.40 11.76 o 12 4 1 846.39 772.25 27.18 o 14 4 1 18.19 11.77 16.39 o 16 4 1 242.00 219.66 26.89 o 18 4 1 12.97 0.03 22.90 o -19 5 1 15.53 0.95 24.97 o -17 5 1 45.17 0.02 24.68 o -15 5 1 62.39 77.84 19.78 o -13 5 1 27.99 13.68 17.84 o -11 5 1 2.16 17.23 14.67 o -9 5 1 151.47 147.67 15.33 o -7 5 1 246.76 280.99 15.70 o -5 5 1 14.18 14.22 15.80 o -3 5 1 51.63 42.54 11.24 o -1 5 1 12.19 17.28 17.55 o 1 5 1 41.97 78.59 19.23 o 3 5 1 266.91 319.32 16.66 o 5 5 1 121.37 114.15 11.62 o 7 5 1 93.33 47.33 23.46 o 9 5 1 69.89 66.12 13.09 o 11 5 1 35.97 50.37 18.69 o 13 5 1 0.01 0.02 20.59 o 15 5 1 0.03 35.20 19.59 o 17 5 1 6.57 20.11 24.44 o -18 6 1 11.45 0.03 26.02 o -16 6 1 11.02 5.37 23.61 o -14 6 1 11.10 0.02 23.50 o -12 6 1 56.93 10.38 25.20 o -10 6 1 74.82 73.72 15.90 o -8 6 1 1.99 0.01 23.81 o -6 6 1 502.42 571.99 22.65 o -4 6 1 575.78 661.30 24.58 o -2 6 1 94.71 86.06 14.08 o 0 6 1 13.31 0.01 21.34 o 2 6 1 115.26 224.11 23.24 o 4 6 1 481.80 567.85 24.37 o 6 6 1 0.21 0.01 21.65 o 8 6 1 210.14 237.26 17.67 o 10 6 1 28.42 5.26 24.40 o 12 6 1 17.18 0.02 24.04 o 14 6 1 38.45 66.99 24.01 o 16 6 1 4.45 15.97 21.54 o -15 7 1 13.38 14.36 23.16 o -13 7 1 9.17 10.58 23.87 o -11 7 1 41.24 32.70 26.61 o -9 7 1 24.55 36.55 14.49 o -7 7 1 45.60 38.20 23.61 o -5 7 1 25.33 23.44 22.06 o -3 7 1 70.46 61.16 15.30 o -1 7 1 100.48 94.12 28.53 o 1 7 1 23.66 2.75 23.56 o 3 7 1 57.63 95.62 14.46 o 5 7 1 25.89 7.35 22.89 o 7 7 1 4.62 20.20 24.77 o 9 7 1 62.17 20.77 27.23 o 11 7 1 75.50 46.55 27.18 o 13 7 1 35.23 41.73 27.84 o -12 8 1 0.26 0.03 27.07 o -10 8 1 2.10 0.02 27.08 o -8 8 1 5.56 19.01 24.00 o -6 8 1 9.17 0.02 26.56 o -4 8 1 5.28 0.02 24.85 o -2 8 1 28.62 30.84 22.21 o 0 8 1 10.40 24.40 25.59 o 2 8 1 44.52 61.83 28.74 o 4 8 1 9.08 2.54 24.60 o 6 8 1 1.50 0.02 24.98 o 8 8 1 0.04 34.97 13.17 o 10 8 1 0.02 0.02 29.13 o -7 9 1 18.70 8.84 28.09 o -5 9 1 3.12 0.02 27.76 o -3 9 1 2.61 0.02 27.80 o -1 9 1 0.72 35.05 13.44 o 1 9 1 0.52 16.32 26.06 o 3 9 1 13.17 37.14 17.09 o 5 9 1 38.18 27.13 32.50 o -24 0 2 407.59 366.37 40.27 o -22 0 2 297.89 276.37 33.12 o -20 0 2 241.02 208.85 26.21 o -18 0 2 986.96 914.16 38.57 o -16 0 2 4876.41 4513.20 57.75 o -14 0 2 5458.99 5014.19 54.46 o -12 0 2 2536.90 1968.37 30.48 o -10 0 2 1537.78 1580.90 24.00 o -8 0 2 1443.50 1483.12 21.17 o -6 0 2 9825.72 10043.70 46.14 o -4 0 2 4453.32 4461.19 25.22 o -2 0 2 43973.01 45356.52 333.98 o 0 0 2 20280.25 19386.52 231.32 o 2 0 2 574.30 623.22 10.81 o 4 0 2 19930.88 19204.61 73.27 o 6 0 2 251.96 261.76 10.82 o 8 0 2 2041.27 1885.51 29.33 o 10 0 2 745.87 784.95 27.05 o 12 0 2 1321.38 1583.93 37.67 o 14 0 2 3418.24 3275.25 66.83 o 16 0 2 2411.00 2452.28 63.40 o 18 0 2 186.61 210.45 27.51 o 20 0 2 218.55 304.85 29.09 o -23 1 2 306.06 321.16 27.06 o -21 1 2 514.29 527.88 33.74 o -19 1 2 654.05 608.57 34.68 o -17 1 2 2605.59 2274.81 51.72 o -15 1 2 5342.00 4986.54 68.40 o -13 1 2 417.74 392.36 16.19 o -11 1 2 1085.45 865.22 19.72 o -9 1 2 16446.75 15680.52 74.50 o -7 1 2 8755.16 8526.75 47.81 o -5 1 2 4452.17 4673.06 30.36 o -3 1 2 2865.65 2836.98 20.46 o -1 1 2 56863.59 53761.77 540.74 o 1 1 2 65006.83 61358.31 579.68 o 3 1 2 14179.57 14279.09 61.81 o 5 1 2 1850.18 1875.79 24.55 o 7 1 2 3498.76 3342.29 36.91 o 9 1 2 7508.37 6772.50 66.02 o 11 1 2 1662.62 1670.97 39.82 o 13 1 2 1556.76 1438.52 39.67 o 15 1 2 2924.34 2740.53 63.66 o 17 1 2 399.51 425.53 30.92 o 19 1 2 123.28 170.50 25.44 o -22 2 2 354.51 422.75 34.74 o -20 2 2 469.35 419.84 36.78 o -18 2 2 234.59 229.54 18.14 o -16 2 2 1755.19 1566.71 42.28 o -14 2 2 5028.65 4720.61 54.94 o -12 2 2 3775.19 3196.67 41.56 o -10 2 2 6408.35 6022.23 51.07 o -8 2 2 17381.20 18783.31 83.78 o -6 2 2 23369.53 23965.46 34.27 o -4 2 2 16499.15 19780.72 71.53 o 0 2 2 1729.64 1663.34 23.90 o 2 2 2 12402.53 12273.54 59.87 o 4 2 2 9269.82 9797.03 58.84 o 6 2 2 3854.99 4181.88 41.10 o 8 2 2 5361.06 5178.54 51.63 o 10 2 2 2413.57 2164.69 36.54 o 12 2 2 605.10 663.11 28.61 o 14 2 2 1156.71 1263.72 43.57 o 16 2 2 709.51 629.22 38.97 o 18 2 2 331.20 355.22 32.16 o 20 2 2 261.36 258.28 37.00 o -21 3 2 258.22 267.42 28.97 o -19 3 2 800.68 691.21 36.72 o -17 3 2 870.34 772.05 38.87 o -15 3 2 338.11 333.14 26.49 o -13 3 2 1459.93 1267.12 29.76 o -11 3 2 3624.05 3041.63 41.71 o -9 3 2 7744.13 7915.63 62.24 o -7 3 2 9109.66 10119.16 64.84 o -5 3 2 1565.75 1807.66 25.28 o -3 3 2 807.58 800.31 16.30 o -1 3 2 2472.64 2520.75 35.77 o 1 3 2 631.84 574.61 19.44 o 3 3 2 3239.13 3388.18 36.67 o 5 3 2 6407.73 7184.80 57.95 o 7 3 2 4697.79 4954.84 52.69 o 9 3 2 4485.37 4411.46 61.96 o 11 3 2 2109.05 2074.22 47.85 o 13 3 2 258.33 223.35 23.68 o 15 3 2 295.13 253.05 29.56 o 17 3 2 553.18 581.19 38.48 o 19 3 2 197.43 193.51 36.66 o -20 4 2 438.51 371.19 39.00 o -18 4 2 989.66 871.75 43.84 o -16 4 2 578.54 492.43 23.95 o -14 4 2 686.95 683.47 26.40 o -12 4 2 1095.05 1011.71 28.38 o -10 4 2 773.37 675.65 20.69 o -8 4 2 3100.08 3110.53 41.40 o -6 4 2 7003.40 8014.40 62.69 o -4 4 2 4869.40 5422.19 50.04 o -2 4 2 1257.87 1367.97 24.85 o 0 4 2 2436.95 2345.74 42.30 o 2 4 2 4089.98 3955.71 43.96 o 4 4 2 1265.44 1569.02 29.28 o 6 4 2 1521.18 1782.78 33.64 o 8 4 2 3757.42 3463.09 51.22 o 10 4 2 1888.84 1705.24 36.97 o 12 4 2 419.65 413.29 30.55 o 14 4 2 115.31 56.29 28.86 o 16 4 2 360.19 326.37 36.90 o 18 4 2 423.26 471.96 39.12 o -19 5 2 396.45 365.24 38.13 o -17 5 2 792.59 703.90 44.89 o -15 5 2 1215.54 1108.79 44.31 o -13 5 2 753.71 753.24 35.90 o -11 5 2 331.27 358.31 19.40 o -9 5 2 1836.00 1818.71 35.99 o -7 5 2 3017.31 2890.38 42.11 o -5 5 2 4342.73 4134.54 51.22 o -3 5 2 5842.92 5912.69 59.43 o -1 5 2 2823.42 2685.97 59.30 o 1 5 2 3176.95 3529.43 58.52 o 3 5 2 1036.32 1082.75 34.76 o 5 5 2 395.15 461.68 19.81 o 7 5 2 3215.74 3234.81 51.84 o 9 5 2 1339.14 1261.42 47.16 o 11 5 2 238.17 197.00 17.65 o 13 5 2 606.06 597.87 34.08 o 15 5 2 393.09 377.98 37.12 o 17 5 2 346.62 350.29 37.74 o -18 6 2 534.19 503.71 39.56 o -16 6 2 598.18 685.46 40.63 o -14 6 2 356.82 351.91 21.92 o -12 6 2 304.53 328.97 20.22 o -10 6 2 856.45 934.36 30.96 o -8 6 2 1861.22 1899.63 42.22 o -6 6 2 694.81 791.82 26.71 o -4 6 2 804.49 836.44 28.19 o -2 6 2 2527.21 2608.51 44.14 o 0 6 2 2953.71 2878.81 67.34 o 2 6 2 1431.66 1371.92 46.10 o 4 6 2 523.98 513.93 23.67 o 6 6 2 1181.51 1171.68 33.42 o 8 6 2 1153.18 1126.73 34.28 o 10 6 2 522.64 574.64 27.86 o 12 6 2 505.88 635.61 38.87 o 14 6 2 185.77 160.47 34.35 o -15 7 2 390.38 397.16 39.86 o -13 7 2 484.88 469.33 26.42 o -11 7 2 374.33 351.00 34.95 o -9 7 2 401.51 399.83 23.35 o -7 7 2 853.29 773.07 29.97 o -5 7 2 716.81 716.45 28.54 o -3 7 2 522.86 665.07 25.84 o -1 7 2 723.88 727.25 45.68 o 1 7 2 339.61 360.18 33.55 o 3 7 2 160.19 147.05 27.71 o 5 7 2 711.33 706.85 41.63 o 7 7 2 884.97 1032.85 48.95 o 9 7 2 244.05 171.87 35.60 o 11 7 2 135.19 145.46 16.88 o 13 7 2 158.48 146.77 30.28 o -12 8 2 182.44 209.88 22.46 o -10 8 2 553.97 565.70 31.06 o -8 8 2 608.42 572.32 31.15 o -6 8 2 181.38 193.42 20.03 o -4 8 2 70.17 28.32 26.65 o -2 8 2 214.81 267.64 22.27 o 0 8 2 706.83 506.89 56.74 o 2 8 2 626.57 657.00 44.92 o 4 8 2 187.18 187.33 20.19 o 6 8 2 253.47 282.75 25.30 o 8 8 2 383.86 358.62 43.77 o 10 8 2 181.34 86.74 36.59 o -7 9 2 132.22 163.38 22.35 o -5 9 2 237.99 247.12 25.95 o -3 9 2 304.09 339.56 26.34 o -1 9 2 249.08 219.72 43.08 o 1 9 2 224.91 135.27 45.74 o 3 9 2 214.21 203.84 42.13 o 5 9 2 191.19 168.44 39.56 o -23 1 3 3.20 0.03 22.92 o -21 1 3 6.70 28.08 18.20 o -19 1 3 32.52 24.82 11.50 o -17 1 3 234.68 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