#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016561.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_2016561_Fobs loop_ _publ_author_name 'Yamaguchi, Tomoka' 'Sunatsuki, Yukinari' 'Ishida, Hiroyuki' _publ_section_title ; Mononuclear nickel(II) and zinc(II) complexes with deprotonated forms of the tripodal hexadentate ligand 1,3-bis(2-hydroxybenzylidene)-2-(2-hydroxybenzylideneaminomethyl)-2-methylpropane-1,3-diamine ; _journal_coeditor_code JZ3116 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m156 _journal_page_last m160 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.270 _cell_angle_gamma 90.000 _cell_length_a 13.6257 _cell_length_b 19.3831 _cell_length_c 21.5221 _exptl_crystal_F_000 2464.00 _reflns_d_resolution_high 0.7741 _[local]_cod_data_source_file jz3116IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070809ya2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 412.30 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 93340.16 96577.23 3399.98 o 4 0 0 7193.66 6966.51 170.66 o 6 0 0 262.61 238.64 38.42 o 8 0 0 445.12 549.04 82.53 o 12 0 0 2000.65 1939.21 185.42 o 14 0 0 152.59 147.89 106.06 o 16 0 0 540.35 787.29 179.38 o 2 1 0 12559.24 13690.96 200.63 o 3 1 0 520.54 591.68 40.94 o 4 1 0 11.86 38.81 29.84 o 5 1 0 573.84 474.07 31.65 o 6 1 0 8679.79 9146.68 167.86 o 7 1 0 7253.45 7363.52 285.32 o 8 1 0 5848.55 4693.35 179.81 o 9 1 0 10933.32 11306.93 348.58 o 10 1 0 8957.99 7977.92 565.80 o 11 1 0 3662.10 3434.44 239.35 o 12 1 0 1022.05 1064.42 93.09 o 13 1 0 826.87 1036.86 131.61 o 14 1 0 1022.07 1415.31 303.49 o 15 1 0 461.23 439.56 121.91 o 16 1 0 165.50 231.74 118.16 o 2 2 0 82612.72 84794.55 2843.93 o 3 2 0 29447.55 31744.81 694.66 o 4 2 0 318.80 263.33 81.68 o 5 2 0 1022.44 1037.40 52.99 o 6 2 0 9363.61 9078.65 440.46 o 7 2 0 11510.64 12797.08 534.62 o 8 2 0 1901.78 2021.42 134.24 o 9 2 0 207.45 264.17 53.88 o 10 2 0 363.04 409.93 71.02 o 12 2 0 1832.73 1969.08 299.51 o 13 2 0 177.40 138.88 98.49 o 14 2 0 103.36 73.74 70.24 o 15 2 0 815.30 825.88 171.87 o 16 2 0 141.26 179.42 90.56 o 1 3 0 5263.48 5302.95 106.75 o 2 3 0 32999.65 33743.86 1149.82 o 3 3 0 32224.50 34047.41 641.87 o 4 3 0 25755.05 25605.29 514.14 o 5 3 0 3243.12 3503.59 87.58 o 6 3 0 5282.97 5094.32 137.41 o 7 3 0 1683.71 1645.33 110.73 o 8 3 0 2311.71 2536.91 152.00 o 9 3 0 5544.59 5444.71 263.77 o 11 3 0 3551.27 3797.91 183.22 o 12 3 0 10981.64 10810.15 304.94 o 13 3 0 80.94 91.92 67.85 o 15 3 0 122.76 44.64 72.85 o 16 3 0 1357.29 1517.98 219.20 o 0 4 0 16.35 19.60 7.96 o 1 4 0 67047.93 67033.20 1081.75 o 2 4 0 921.76 918.48 30.63 o 3 4 0 34333.50 34960.80 754.65 o 4 4 0 51984.33 55855.79 1769.38 o 5 4 0 9814.40 9886.45 165.96 o 6 4 0 26347.29 26876.11 1648.45 o 7 4 0 1358.67 1196.48 95.19 o 8 4 0 637.57 570.21 80.51 o 9 4 0 1352.84 1228.16 128.22 o 10 4 0 2223.24 2211.56 151.73 o 11 4 0 5.93 129.08 78.86 o 12 4 0 5989.84 6051.05 192.99 o 13 4 0 72.86 232.73 85.34 o 14 4 0 2778.74 2884.19 277.27 o 15 4 0 713.03 735.71 113.07 o 16 4 0 193.32 103.29 142.57 o 1 5 0 1725.81 1777.66 29.61 o 2 5 0 17872.17 17539.60 261.88 o 3 5 0 22913.72 22566.77 444.01 o 4 5 0 23835.10 24856.67 483.55 o 5 5 0 2593.58 2186.42 55.99 o 6 5 0 149.90 172.17 27.77 o 7 5 0 10459.84 10681.61 387.52 o 9 5 0 6689.80 6782.17 227.32 o 10 5 0 2031.27 2070.97 160.87 o 11 5 0 893.32 815.04 83.84 o 12 5 0 245.30 324.42 65.70 o 13 5 0 972.44 917.75 93.04 o 14 5 0 58.89 123.67 73.53 o 15 5 0 21.35 -50.63 83.91 o 16 5 0 40.00 94.25 101.19 o 0 6 0 62203.21 61472.43 1541.68 o 1 6 0 1929.27 1686.45 25.01 o 2 6 0 18215.92 17226.13 370.56 o 3 6 0 746.31 924.43 35.00 o 4 6 0 7739.62 8145.92 264.00 o 5 6 0 4448.46 4784.32 102.12 o 6 6 0 2518.46 3032.69 128.61 o 7 6 0 15726.33 16631.45 613.86 o 8 6 0 47.06 55.25 59.81 o 9 6 0 503.23 640.01 84.13 o 10 6 0 1835.58 1849.42 151.40 o 11 6 0 1611.08 1530.48 94.12 o 12 6 0 1224.11 1294.61 95.71 o 13 6 0 238.25 258.10 64.76 o 14 6 0 644.89 445.02 112.16 o 15 6 0 5.72 58.32 80.34 o 16 6 0 1047.84 1254.90 238.83 o 1 7 0 305.84 351.52 14.77 o 2 7 0 2612.46 3072.73 37.15 o 3 7 0 13361.45 14321.49 334.64 o 4 7 0 23.27 6.92 43.50 o 5 7 0 2019.68 2325.39 140.36 o 6 7 0 8988.65 9108.72 239.47 o 7 7 0 11943.26 11486.46 401.84 o 8 7 0 12649.08 12551.24 477.14 o 10 7 0 3272.61 3340.78 141.09 o 11 7 0 1163.88 1113.84 86.31 o 12 7 0 412.32 306.72 74.98 o 13 7 0 1625.60 1543.10 343.81 o 14 7 0 274.08 275.77 80.64 o 15 7 0 0.98 141.01 115.50 o 16 7 0 403.77 433.73 149.52 o 0 8 0 3805.02 4046.51 50.95 o 1 8 0 12549.09 11866.79 441.31 o 2 8 0 1929.71 1899.58 25.10 o 3 8 0 13132.14 13431.36 184.75 o 4 8 0 14051.38 13858.14 250.49 o 5 8 0 1991.70 2202.96 102.36 o 7 8 0 872.14 773.42 72.74 o 8 8 0 1811.40 1866.15 130.51 o 10 8 0 3374.23 3360.99 161.00 o 11 8 0 459.70 321.63 49.99 o 12 8 0 3027.63 2935.72 175.24 o 13 8 0 155.37 37.74 51.88 o 14 8 0 37.99 -5.11 68.98 o 15 8 0 763.63 797.08 564.85 o 1 9 0 1580.65 1662.35 44.99 o 2 9 0 4647.99 4400.34 159.94 o 3 9 0 2225.46 2000.43 51.21 o 4 9 0 4944.65 4577.52 203.31 o 5 9 0 3558.60 3976.51 104.48 o 6 9 0 5457.18 5439.22 202.87 o 7 9 0 2932.05 2913.25 144.85 o 8 9 0 2710.35 2652.90 165.31 o 9 9 0 878.84 786.52 86.87 o 10 9 0 172.54 120.09 53.89 o 11 9 0 92.90 55.79 40.92 o 12 9 0 2210.79 2468.21 137.09 o 13 9 0 203.19 144.88 65.78 o 14 9 0 5879.31 6496.38 397.68 o 0 10 0 2443.73 2345.69 41.95 o 1 10 0 5523.91 5737.31 108.07 o 2 10 0 759.52 887.90 59.23 o 3 10 0 1867.75 1436.96 29.52 o 4 10 0 5492.23 4970.11 134.04 o 5 10 0 16338.52 16696.99 408.29 o 6 10 0 300.45 200.47 55.97 o 8 10 0 1870.88 1831.76 120.21 o 9 10 0 509.53 635.66 61.14 o 10 10 0 159.59 155.28 68.70 o 11 10 0 151.09 174.39 42.53 o 12 10 0 2679.97 2585.87 149.78 o 13 10 0 1197.18 1157.19 163.47 o 14 10 0 816.70 996.94 153.81 o 15 10 0 40.66 40.81 47.65 o 1 11 0 419.26 507.94 14.87 o 2 11 0 5933.16 6111.98 115.00 o 3 11 0 17233.68 17379.24 237.96 o 4 11 0 2521.30 2615.09 128.07 o 5 11 0 598.16 548.38 48.52 o 6 11 0 2008.52 2058.68 135.24 o 7 11 0 885.41 906.81 73.54 o 8 11 0 179.41 247.79 31.41 o 9 11 0 495.08 541.64 51.31 o 10 11 0 5926.51 5667.23 204.61 o 11 11 0 1829.15 1840.63 89.01 o 12 11 0 369.00 323.95 68.68 o 14 11 0 1068.94 507.32 189.79 o 15 11 0 3158.60 3317.62 214.43 o 0 12 0 23787.55 22887.83 504.58 o 1 12 0 589.23 512.47 30.61 o 2 12 0 9467.32 9522.16 171.52 o 3 12 0 3.21 -16.11 18.42 o 4 12 0 4218.34 4102.60 82.13 o 5 12 0 2018.62 2027.05 379.59 o 6 12 0 651.50 647.14 40.58 o 7 12 0 639.88 640.89 45.52 o 8 12 0 1025.64 935.07 39.92 o 9 12 0 2070.08 1872.22 93.91 o 10 12 0 519.28 579.33 44.68 o 11 12 0 1212.07 1367.41 77.24 o 12 12 0 1613.52 1493.80 322.61 o 13 12 0 912.01 1143.11 147.20 o 14 12 0 11.06 -20.50 51.83 o 1 13 0 60.96 88.40 12.72 o 2 13 0 519.64 571.62 66.88 o 3 13 0 47.15 61.87 9.57 o 4 13 0 4.53 10.76 16.59 o 5 13 0 327.28 412.84 67.34 o 6 13 0 3262.76 3251.86 196.62 o 7 13 0 2608.35 2663.12 68.97 o 8 13 0 5848.69 6092.97 136.29 o 9 13 0 8239.03 8292.46 193.80 o 10 13 0 5439.50 5333.38 141.22 o 12 13 0 49.86 -33.43 60.97 o 0 14 0 1281.16 1103.07 26.26 o 1 14 0 7441.69 7438.00 134.76 o 2 14 0 32.87 26.25 8.64 o 3 14 0 459.15 443.51 17.32 o 4 14 0 89.63 60.59 17.43 o 5 14 0 2300.77 2271.22 53.93 o 6 14 0 421.11 488.46 71.41 o 7 14 0 978.23 1051.58 61.45 o 8 14 0 1766.62 1756.01 72.44 o 9 14 0 191.54 196.82 34.06 o 10 14 0 1.17 43.50 45.56 o 12 14 0 226.95 144.87 56.00 o 13 14 0 44.49 152.30 78.31 o 1 15 0 1618.40 1423.24 245.00 o 2 15 0 1391.73 1531.88 55.33 o 3 15 0 856.87 867.85 33.82 o 4 15 0 2032.22 1983.17 42.43 o 5 15 0 92.62 61.92 20.04 o 6 15 0 977.64 1106.90 87.19 o 7 15 0 5568.10 5640.40 152.67 o 8 15 0 523.68 630.90 81.69 o 9 15 0 1694.08 1783.65 56.44 o 10 15 0 11.02 -43.71 54.68 o 11 15 0 894.25 928.84 78.68 o 12 15 0 1157.50 1166.93 92.57 o 1 16 0 66.97 13.22 60.73 o 2 16 0 447.46 600.53 87.38 o 3 16 0 5.04 12.95 17.63 o 4 16 0 122.49 175.08 52.51 o 5 16 0 6641.77 6362.62 151.73 o 6 16 0 1187.74 1147.15 55.40 o 7 16 0 5879.00 6109.59 216.75 o 8 16 0 0.94 -27.88 45.08 o 9 16 0 333.93 310.87 38.44 o 10 16 0 63.31 119.29 59.78 o 11 16 0 365.84 336.02 64.50 o 12 16 0 441.21 386.30 331.74 o 1 17 0 482.09 562.86 97.87 o 2 17 0 3.56 -2.68 38.60 o 3 17 0 3281.42 3500.98 146.55 o 4 17 0 39.99 63.70 27.20 o 5 17 0 6781.46 6917.02 238.53 o 6 17 0 2190.51 1964.14 72.19 o 7 17 0 269.91 302.49 42.26 o 8 17 0 36.71 48.69 28.53 o 9 17 0 6.74 -4.09 28.72 o 10 17 0 27.56 14.56 77.66 o 11 17 0 83.07 116.81 31.20 o 12 17 0 343.02 362.40 143.72 o 0 18 0 27.96 22.60 68.36 o 1 18 0 2132.63 2203.64 105.66 o 2 18 0 393.28 304.74 49.35 o 3 18 0 4.33 0.98 20.06 o 4 18 0 641.79 702.47 62.13 o 5 18 0 1719.62 1955.74 170.94 o 6 18 0 1564.52 1726.63 169.29 o 7 18 0 541.66 495.32 60.51 o 8 18 0 103.08 103.59 26.01 o 9 18 0 229.76 252.29 65.44 o 10 18 0 3.73 -20.35 32.09 o 11 18 0 420.64 376.43 56.14 o 1 19 0 1551.10 1677.76 121.83 o 2 19 0 444.66 479.94 72.52 o 3 19 0 2391.89 2111.49 145.63 o 4 19 0 1833.03 1836.64 66.85 o 5 19 0 396.13 317.01 122.15 o 6 19 0 803.21 837.50 38.06 o 7 19 0 687.63 743.87 60.54 o 8 19 0 1254.58 1258.25 44.07 o 9 19 0 1424.22 1571.12 186.09 o 10 19 0 16.61 -1.43 36.67 o 0 20 0 40.74 60.74 65.80 o 1 20 0 99.01 119.91 52.97 o 2 20 0 1.59 -50.71 50.71 o 3 20 0 477.03 540.90 63.44 o 4 20 0 771.14 969.82 142.11 o 5 20 0 638.74 625.26 41.02 o 6 20 0 161.48 139.34 82.57 o 7 20 0 632.15 740.63 89.62 o 8 20 0 12.89 11.89 82.50 o 9 20 0 24.13 38.06 42.16 o 10 20 0 7.27 29.68 52.16 o 1 21 0 102.42 86.58 54.17 o 2 21 0 489.88 548.05 75.22 o 3 21 0 725.39 897.41 87.59 o 4 21 0 687.47 627.92 132.78 o 5 21 0 1523.96 1314.70 170.87 o 6 21 0 249.33 193.57 69.04 o 7 21 0 1092.36 915.98 117.49 o 8 21 0 395.17 430.19 134.82 o 9 21 0 1546.37 1691.76 214.92 o 1 22 0 66.64 33.77 45.89 o 2 22 0 718.44 940.42 126.31 o 3 22 0 33.72 -16.46 43.52 o 4 22 0 212.21 259.77 98.37 o 5 22 0 3160.84 3347.01 239.96 o 6 22 0 117.22 73.09 101.62 o 7 22 0 51.45 -11.96 89.71 o 8 22 0 40.69 -55.06 169.76 o 1 23 0 92.22 -15.48 79.53 o 2 23 0 181.22 150.36 69.77 o 3 23 0 488.48 372.71 197.19 o 4 23 0 202.35 183.38 74.79 o 5 23 0 1441.95 1807.88 215.26 o 6 23 0 141.24 264.84 128.55 o 0 24 0 247.28 297.04 118.22 o 1 24 0 60.27 226.37 114.62 o 2 24 0 347.78 299.25 84.85 o 3 24 0 1050.46 1075.70 120.14 o 4 24 0 616.34 759.66 265.16 o -17 0 1 2830.68 2546.34 470.60 o -15 0 1 8236.39 8610.86 741.97 o -13 0 1 3121.85 3243.51 172.80 o -9 0 1 4971.17 4808.36 251.26 o -7 0 1 788.29 606.71 53.85 o -5 0 1 184.48 255.37 43.62 o -3 0 1 2635.60 2790.52 80.57 o 3 0 1 12025.00 12174.64 402.20 o 5 0 1 171.27 328.57 45.19 o 7 0 1 3267.96 3922.91 179.97 o 9 0 1 12392.02 12349.46 522.78 o 13 0 1 58.72 111.35 96.58 o 15 0 1 1626.88 1772.96 218.97 o -17 1 1 281.31 283.25 112.29 o -16 1 1 5.74 -62.25 79.52 o -15 1 1 129.48 65.11 98.90 o -14 1 1 778.93 925.25 216.14 o -13 1 1 40.18 83.98 52.36 o -12 1 1 4122.00 3988.80 149.73 o -11 1 1 6.24 51.94 79.19 o -10 1 1 11161.97 10902.58 353.25 o -9 1 1 2957.53 2955.66 107.56 o -8 1 1 5288.47 4935.67 128.91 o -7 1 1 10734.87 9846.04 1063.60 o -6 1 1 5022.33 4747.86 97.14 o -5 1 1 268.14 204.03 26.77 o -4 1 1 5035.85 5159.89 189.89 o -3 1 1 87.34 102.80 23.28 o -2 1 1 1509.19 1569.52 48.15 o 2 1 1 3072.20 3163.56 60.81 o 3 1 1 4727.58 4639.56 100.93 o 4 1 1 8710.04 9047.66 294.68 o 5 1 1 865.18 705.01 45.92 o 6 1 1 13.32 7.24 20.32 o 7 1 1 10317.19 10944.41 283.03 o 8 1 1 5325.88 5308.21 172.14 o 9 1 1 4225.90 3926.49 158.02 o 12 1 1 186.22 213.80 70.41 o 13 1 1 240.99 321.13 82.47 o 14 1 1 271.41 307.71 87.03 o 15 1 1 107.31 174.96 122.00 o 16 1 1 1.28 27.38 95.55 o -16 2 1 702.35 559.26 189.49 o -15 2 1 115.05 164.32 81.47 o -14 2 1 2104.41 2024.37 154.75 o -13 2 1 982.88 908.67 84.16 o -12 2 1 118.24 28.72 45.28 o -11 2 1 689.32 719.57 91.95 o -10 2 1 1522.98 1587.05 161.30 o -9 2 1 5723.41 5944.62 280.57 o -7 2 1 230.11 381.04 68.31 o -6 2 1 1430.48 1553.87 50.84 o -5 2 1 5183.24 5084.98 127.32 o -4 2 1 147.04 133.94 30.78 o -3 2 1 13347.69 13504.85 225.88 o -2 2 1 2647.84 2404.06 50.14 o 2 2 1 43.86 60.90 14.66 o 3 2 1 7491.42 8369.89 170.60 o 4 2 1 2279.60 1856.50 138.88 o 5 2 1 113.37 96.54 23.60 o 6 2 1 368.11 541.72 43.50 o 7 2 1 242.16 214.52 40.63 o 9 2 1 2332.97 2412.58 369.43 o 10 2 1 9822.84 10582.48 347.89 o 12 2 1 1259.01 1388.41 164.30 o 13 2 1 1320.92 1532.57 202.56 o 14 2 1 2863.19 3196.59 193.48 o 15 2 1 620.98 635.09 162.24 o 16 2 1 556.92 634.80 124.35 o -16 3 1 751.47 683.00 181.89 o -15 3 1 2190.11 2052.35 163.02 o -14 3 1 579.32 645.14 103.31 o -13 3 1 12805.43 12357.66 820.24 o -12 3 1 212.57 220.82 54.66 o -11 3 1 15461.36 15251.38 502.50 o -10 3 1 2.52 88.33 71.04 o -9 3 1 13413.93 13255.38 562.35 o -7 3 1 9245.56 9990.48 211.43 o -6 3 1 3813.64 4136.92 88.64 o -5 3 1 1635.86 1645.86 55.65 o -4 3 1 1546.59 1573.10 48.34 o -3 3 1 8531.92 8762.97 224.98 o -2 3 1 8215.22 8231.85 309.64 o -1 3 1 52260.73 54989.66 1072.59 o 0 3 1 840.07 783.78 13.29 o 1 3 1 1270.75 1234.45 18.26 o 2 3 1 457.86 596.27 36.93 o 3 3 1 40274.46 44219.40 1014.72 o 4 3 1 997.37 1143.92 116.75 o 5 3 1 10816.37 10283.97 235.88 o 6 3 1 1047.06 926.80 105.16 o 7 3 1 26472.19 28854.17 665.25 o 9 3 1 79.05 56.52 64.08 o 10 3 1 1111.30 1082.73 95.26 o 11 3 1 1694.19 1928.99 177.74 o 12 3 1 1222.90 1163.20 248.98 o 13 3 1 25.83 -63.74 63.74 o 14 3 1 9.92 24.57 78.27 o 15 3 1 80.25 79.61 105.36 o 16 3 1 23.67 5.37 84.03 o -16 4 1 134.91 226.00 158.12 o -15 4 1 776.96 859.58 149.40 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