#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/50/2235060.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_2235060_Fobs loop_ _publ_author_name 'Liu, Ming' 'Mao, Jia-Wei' 'Pan, Zhi-Quan' _publ_section_title ; [2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate ; _journal_coeditor_code HB6819 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m860 _journal_page_last m861 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.902 _cell_angle_beta 107.537 _cell_angle_gamma 95.310 _cell_length_a 11.2875 _cell_length_b 13.0874 _cell_length_c 16.3325 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file hb6819Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_110927b_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.68 _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' 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 26067.13 25055.84 496.87 o 2 0 0 6666.50 6981.74 135.50 o 3 0 0 13924.42 14800.97 286.56 o 4 0 0 10660.48 11437.42 220.86 o 5 0 0 2626.99 2959.12 58.30 o 6 0 0 3011.64 3176.64 52.64 o 7 0 0 8.98 11.25 2.37 o 8 0 0 500.05 529.77 19.49 o 9 0 0 45.74 46.91 5.38 o 10 0 0 2644.74 2628.33 57.38 o 11 0 0 230.56 208.23 18.04 o 12 0 0 807.51 835.07 37.53 o -13 1 0 1752.61 1639.47 61.35 o -12 1 0 287.57 291.23 20.21 o -11 1 0 390.60 373.87 22.74 o -10 1 0 1153.74 1120.64 28.10 o -9 1 0 924.31 958.79 24.35 o -8 1 0 307.34 291.28 15.88 o -7 1 0 3.20 5.05 2.40 o -6 1 0 371.12 468.20 11.25 o -5 1 0 69.97 104.13 4.40 o -4 1 0 305.95 419.89 9.61 o -3 1 0 14646.41 15340.27 296.73 o -2 1 0 4922.45 5335.28 102.70 o -1 1 0 10576.81 10933.91 295.56 o 0 1 0 876.21 547.09 15.52 o 1 1 0 7490.79 7989.37 160.64 o 2 1 0 4536.01 4767.86 76.91 o 3 1 0 357.09 332.03 6.80 o 4 1 0 22.15 15.39 1.90 o 5 1 0 55.26 19.62 2.24 o 6 1 0 1242.95 1385.81 30.31 o 7 1 0 199.63 186.31 5.96 o 8 1 0 2004.14 2118.76 36.69 o 9 1 0 705.17 682.41 14.30 o 10 1 0 258.51 272.46 19.13 o 11 1 0 1.33 3.97 9.02 o 12 1 0 114.41 94.19 13.71 o -13 2 0 10.83 13.35 10.47 o -12 2 0 4.22 0.72 8.30 o -11 2 0 89.41 99.80 8.06 o -10 2 0 147.74 108.62 12.27 o -9 2 0 20.76 10.10 6.13 o -8 2 0 527.24 575.60 22.01 o -7 2 0 709.87 669.05 16.24 o -6 2 0 2042.45 2295.31 45.74 o -5 2 0 6752.33 7437.43 143.39 o -4 2 0 633.26 639.48 21.29 o -3 2 0 9472.05 9701.69 187.77 o -2 2 0 272.86 256.22 7.94 o -1 2 0 76.89 86.28 6.68 o 0 2 0 2359.40 2459.62 47.72 o 1 2 0 5764.99 5847.17 94.23 o 2 2 0 2065.68 2190.47 44.58 o 3 2 0 10673.69 11188.51 180.17 o 4 2 0 9355.95 10399.86 166.78 o 5 2 0 4911.22 5583.43 112.00 o 6 2 0 2590.34 2631.55 44.03 o 7 2 0 7856.11 8203.75 132.86 o 8 2 0 1739.90 1865.30 32.78 o 9 2 0 2131.02 2188.27 48.09 o 10 2 0 50.57 48.00 10.83 o 11 2 0 2339.76 2380.00 80.48 o 12 2 0 91.57 55.58 12.27 o -13 3 0 172.97 119.45 15.16 o -12 3 0 276.26 248.77 12.99 o -11 3 0 435.14 420.11 15.41 o -10 3 0 1477.67 1522.55 49.44 o -9 3 0 199.79 169.61 12.63 o -8 3 0 1639.25 1729.33 53.41 o -7 3 0 1872.57 2057.73 61.71 o -6 3 0 1304.14 1425.47 44.03 o -5 3 0 1272.71 1370.62 41.86 o -4 3 0 849.05 917.08 19.11 o -3 3 0 1464.62 1310.50 165.82 o -2 3 0 18.79 28.64 2.33 o -1 3 0 473.04 630.67 13.52 o 0 3 0 1201.37 1219.92 24.62 o 1 3 0 2108.46 2258.17 45.54 o 2 3 0 870.35 895.98 19.85 o 3 3 0 310.05 373.51 15.16 o 4 3 0 2859.92 3106.55 63.93 o 5 3 0 0.96 0.81 1.53 o 6 3 0 0.07 2.73 2.02 o 7 3 0 59.76 74.41 4.09 o 8 3 0 372.61 386.10 12.83 o 9 3 0 0.44 4.42 4.40 o 10 3 0 1.32 0.00 4.41 o 11 3 0 17.97 9.38 10.47 o 12 3 0 21.09 14.07 10.47 o -12 4 0 8.66 1.72 5.74 o -11 4 0 47.50 70.73 10.47 o -10 4 0 502.70 493.32 22.37 o -9 4 0 160.03 141.83 11.91 o -8 4 0 1.64 6.50 6.13 o -7 4 0 705.77 725.73 26.34 o -6 4 0 25.52 46.19 6.50 o -5 4 0 571.04 538.79 20.57 o -4 4 0 434.37 525.64 12.05 o -2 4 0 858.26 970.22 52.15 o -1 4 0 40.86 46.30 3.18 o 0 4 0 117.79 144.86 5.77 o 1 4 0 1891.23 1653.61 112.01 o 2 4 0 401.09 399.37 9.53 o 3 4 0 2621.74 2749.32 56.82 o 4 4 0 636.71 556.68 14.74 o 5 4 0 452.25 441.19 12.54 o 6 4 0 1689.31 1825.58 40.09 o 7 4 0 845.47 833.74 29.59 o 8 4 0 6.46 12.17 4.77 o 9 4 0 705.88 809.38 21.83 o 10 4 0 1145.45 1154.40 29.18 o 11 4 0 1471.90 1413.56 53.41 o 12 4 0 74.44 63.88 14.07 o -12 5 0 517.37 479.97 24.18 o -11 5 0 40.45 63.88 10.47 o -10 5 0 338.61 345.36 18.77 o -9 5 0 1.67 0.00 6.50 o -8 5 0 392.94 374.59 18.04 o -7 5 0 959.72 1059.90 35.73 o -6 5 0 3045.79 3268.12 94.55 o -5 5 0 765.36 846.92 18.54 o -4 5 0 6227.67 6971.46 189.10 o -3 5 0 2700.08 3112.62 61.61 o -2 5 0 538.24 493.32 16.24 o -1 5 0 172.40 180.22 6.25 o 0 5 0 15.51 21.35 2.77 o 1 5 0 0.81 0.69 1.98 o 2 5 0 106.04 81.36 5.77 o 3 5 0 331.31 330.26 12.99 o 4 5 0 668.67 783.86 19.35 o 5 5 0 46.36 59.22 13.89 o 6 5 0 1445.26 1473.34 33.72 o 7 5 0 723.69 765.58 20.34 o 8 5 0 711.76 725.22 20.14 o 9 5 0 361.70 369.55 13.60 o 10 5 0 768.48 702.89 24.18 o 11 5 0 0.93 0.00 10.47 o -12 6 0 203.52 232.77 18.04 o -11 6 0 271.25 230.24 17.68 o -10 6 0 1952.68 1946.22 62.79 o -9 6 0 0.84 0.00 6.86 o -8 6 0 1159.58 1205.34 41.14 o -7 6 0 1029.08 1033.56 35.73 o -6 6 0 1169.93 1149.66 24.60 o -4 6 0 1501.68 1402.85 29.52 o -3 6 0 11.37 6.34 2.60 o -2 6 0 1767.92 1856.74 38.13 o -1 6 0 3663.05 3988.43 110.79 o 0 6 0 3305.74 3364.98 66.60 o 1 6 0 774.97 827.77 18.35 o 2 6 0 668.59 576.54 13.87 o 3 6 0 320.58 395.08 11.81 o 4 6 0 469.20 455.38 13.82 o 5 6 0 2541.49 2481.47 53.36 o 6 6 0 981.93 1049.72 25.82 o 7 6 0 295.46 288.55 13.17 o 8 6 0 996.26 960.48 25.17 o 9 6 0 161.45 155.75 9.86 o 10 6 0 870.25 868.16 24.66 o 11 6 0 340.96 296.57 37.89 o -12 7 0 378.49 360.52 22.01 o -11 7 0 737.93 798.99 32.84 o -10 7 0 50.77 45.11 10.10 o -9 7 0 180.87 149.40 13.71 o -8 7 0 425.39 422.23 20.57 o -7 7 0 2654.47 2621.06 79.03 o -6 7 0 59.93 0.00 1.44 o -5 7 0 669.54 640.38 15.34 o -4 7 0 1443.38 1842.28 38.35 o -3 7 0 828.17 709.13 16.79 o -2 7 0 14.57 17.17 3.29 o -1 7 0 7398.97 8290.17 160.89 o 1 7 0 715.64 740.01 17.16 o 2 7 0 1532.83 1653.48 28.90 o 3 7 0 2709.85 3049.67 50.93 o 4 7 0 2492.49 2775.09 86.25 o 5 7 0 2932.31 3118.56 66.48 o 6 7 0 26.73 31.90 5.64 o 7 7 0 1476.20 1476.31 39.88 o 8 7 0 6.09 4.61 5.54 o 9 7 0 486.33 473.32 16.99 o 10 7 0 18.39 16.11 6.67 o -11 8 0 361.02 308.19 20.93 o -10 8 0 10.24 16.24 8.66 o -9 8 0 184.42 184.41 14.80 o -8 8 0 88.03 81.92 10.83 o -7 8 0 3967.05 4247.18 123.78 o -6 8 0 1751.10 0.00 2.89 o -5 8 0 1544.54 1635.09 34.82 o -4 8 0 7.43 12.12 3.54 o -3 8 0 2949.08 3183.09 64.29 o -2 8 0 4.03 1.80 4.33 o -1 8 0 611.63 624.37 15.57 o 0 8 0 12.20 7.39 8.66 o 1 8 0 1202.31 1307.10 41.14 o 2 8 0 3.87 1.17 2.79 o 4 8 0 47.91 37.31 5.80 o 5 8 0 2532.10 2547.95 55.80 o 6 8 0 11.54 18.28 5.80 o 7 8 0 239.74 247.71 12.05 o 8 8 0 818.60 810.66 23.37 o 9 8 0 862.48 834.23 25.62 o 10 8 0 69.27 48.60 22.37 o -11 9 0 20.32 15.88 9.74 o -10 9 0 358.52 366.65 21.29 o -9 9 0 90.05 74.34 11.19 o -8 9 0 22.95 29.23 8.30 o -7 9 0 50.13 64.24 10.10 o -6 9 0 713.21 772.64 30.31 o -5 9 0 125.26 171.12 9.56 o -4 9 0 12.83 5.41 3.64 o -3 9 0 113.86 131.77 6.99 o -2 9 0 1734.30 1687.94 56.12 o -1 9 0 179.00 139.99 7.27 o 0 9 0 1332.96 1542.77 44.93 o 1 9 0 524.32 551.57 14.59 o 2 9 0 893.23 837.67 19.52 o 3 9 0 113.64 109.35 12.63 o 4 9 0 1364.39 1367.77 33.10 o 5 9 0 2.34 4.41 5.27 o 6 9 0 270.39 260.62 12.99 o 7 9 0 194.04 191.67 12.99 o 8 9 0 125.68 115.80 14.62 o 9 9 0 12.79 10.90 7.02 o -11 10 0 33.42 23.46 10.83 o -10 10 0 311.45 295.56 19.85 o -9 10 0 852.53 857.81 35.01 o -8 10 0 53.13 54.49 10.47 o -7 10 0 677.08 669.07 28.15 o -6 10 0 339.77 353.30 18.77 o -5 10 0 41.07 38.73 5.77 o -4 10 0 0.62 1.55 3.90 o -3 10 0 123.40 121.10 7.24 o -2 10 0 736.37 828.66 20.41 o -1 10 0 128.18 117.38 7.40 o 0 10 0 180.03 155.66 7.91 o 1 10 0 558.99 595.04 15.87 o 2 10 0 421.67 433.05 19.49 o 3 10 0 987.59 1110.42 38.25 o 4 10 0 202.69 207.95 23.28 o 5 10 0 1876.71 1851.47 43.53 o 6 10 0 224.98 220.18 12.28 o 7 10 0 2.18 0.00 7.76 o 8 10 0 1162.58 1192.37 32.00 o 9 10 0 561.17 565.30 31.94 o -10 11 0 289.50 290.51 19.85 o -9 11 0 3.19 0.00 7.94 o -8 11 0 1162.49 1184.04 43.67 o -7 11 0 423.79 396.97 21.29 o -6 11 0 164.74 141.83 13.35 o -5 11 0 471.42 428.72 21.29 o -4 11 0 190.63 200.46 9.25 o -3 11 0 27.92 27.16 5.03 o -2 11 0 955.85 1000.36 24.23 o -1 11 0 782.82 879.85 21.95 o 0 11 0 85.12 95.76 9.02 o 1 11 0 592.72 560.43 15.62 o 2 11 0 2815.65 2913.01 86.97 o 3 11 0 246.27 285.09 16.60 o 4 11 0 468.46 556.48 24.90 o 5 11 0 136.98 143.26 10.12 o 6 11 0 89.39 75.58 8.66 o 7 11 0 4.11 0.00 7.40 o 8 11 0 70.42 79.10 9.71 o -9 12 0 20.50 14.80 9.38 o -8 12 0 0.98 0.00 7.94 o -7 12 0 12.40 13.35 9.74 o -6 12 0 39.98 46.19 10.47 o -5 12 0 195.80 221.22 16.60 o -4 12 0 3.45 5.72 4.77 o -3 12 0 700.38 738.92 19.75 o -2 12 0 565.63 583.39 16.84 o -1 12 0 84.14 74.76 11.37 o 0 12 0 933.85 1023.53 24.86 o 1 12 0 15.82 4.69 7.58 o 2 12 0 184.02 173.58 14.80 o 3 12 0 126.84 124.50 12.99 o 4 12 0 1839.41 1885.59 60.99 o 5 12 0 10.75 20.93 8.66 o 6 12 0 309.10 304.58 14.91 o 7 12 0 18.12 17.68 7.89 o -8 13 0 20.87 8.30 9.38 o -7 13 0 771.81 745.22 32.12 o -6 13 0 395.75 386.50 22.01 o -5 13 0 99.67 104.29 12.63 o -4 13 0 738.23 698.66 19.57 o -3 13 0 795.37 825.62 29.59 o -2 13 0 195.18 198.06 10.29 o -1 13 0 3091.68 3157.23 65.96 o 0 13 0 68.99 83.36 10.47 o 1 13 0 286.75 336.34 19.13 o 2 13 0 174.87 176.11 14.44 o 3 13 0 646.97 727.89 30.31 o 4 13 0 417.95 401.30 21.65 o 5 13 0 1089.92 1123.78 42.22 o 6 13 0 70.36 64.24 11.91 o -7 14 0 67.97 96.35 14.07 o -6 14 0 69.23 67.48 12.27 o -5 14 0 0.97 2.53 8.66 o -4 14 0 522.00 471.31 23.10 o -3 14 0 0.46 0.00 5.19 o -2 14 0 1068.72 1053.57 26.67 o -1 14 0 1285.75 1372.78 46.55 o 0 14 0 13.75 7.58 7.58 o 1 14 0 653.19 678.09 28.51 o 2 14 0 225.04 211.84 15.88 o 3 14 0 225.90 256.22 18.77 o 4 14 0 787.38 896.06 36.09 o -5 15 0 239.29 245.40 17.68 o -4 15 0 259.39 251.89 18.04 o -3 15 0 161.68 167.22 19.49 o -2 15 0 793.50 839.40 32.12 o -1 15 0 424.95 414.29 21.29 o 0 15 0 686.59 729.34 30.31 o 1 15 0 887.77 848.43 33.92 o 2 15 0 843.65 895.70 36.09 o -2 -15 1 57.44 40.78 10.83 o -1 -15 1 155.86 177.91 15.16 o 0 -15 1 79.98 94.55 12.27 o 1 -15 1 18.68 13.71 8.66 o 2 -15 1 149.80 167.26 10.08 o 3 -15 1 548.16 663.30 28.87 o 4 -15 1 148.94 144.35 14.80 o 5 -15 1 3.22 1.08 8.30 o -4 -14 1 680.30 680.26 29.95 o -3 -14 1 953.23 950.56 37.17 o -2 -14 1 124.66 128.11 13.35 o -1 -14 1 1115.32 1114.03 40.42 o 0 -14 1 424.51 459.04 22.37 o 1 -14 1 2114.85 2126.03 46.70 o 2 -14 1 2320.68 2430.70 52.69 o 3 -14 1 1461.99 1589.31 36.59 o 4 -14 1 594.83 601.59 27.43 o 5 -14 1 746.43 673.04 29.23 o 6 -14 1 1145.32 1178.63 44.39 o 7 -14 1 781.52 868.27 36.81 o -6 -13 1 596.16 591.48 27.43 o -5 -13 1 178.73 144.71 15.16 o -4 -13 1 30.72 24.54 9.74 o -3 -13 1 67.56 77.23 11.91 o -2 -13 1 7.61 3.61 8.30 o -1 -13 1 1174.66 1176.47 41.50 o 0 -13 1 5.56 0.00 7.22 o 1 -13 1 181.31 169.68 9.43 o 2 -13 1 8.59 11.17 5.08 o 3 -13 1 26.66 34.44 5.96 o 4 -13 1 697.60 681.70 28.87 o 5 -13 1 226.80 247.56 17.68 o 6 -13 1 128.93 118.01 13.35 o 7 -13 1 196.29 173.94 16.24 o 8 -13 1 58.26 54.49 11.55 o -7 -12 1 149.26 141.22 16.06 o -6 -12 1 47.24 50.08 8.50 o -5 -12 1 1488.84 1565.49 53.05 o -4 -12 1 3054.35 3070.36 92.75 o -3 -12 1 190.27 173.58 14.07 o -2 -12 1 243.00 225.55 15.88 o -1 -12 1 1813.90 1936.12 60.99 o 0 -12 1 1284.81 1432.23 32.65 o 1 -12 1 466.87 541.13 15.82 o 2 -12 1 997.31 1013.51 24.87 o 3 -12 1 263.77 271.00 12.63 o 4 -12 1 859.29 894.05 28.15 o 5 -12 1 392.33 434.86 22.01 o 6 -12 1 243.19 253.34 18.04 o 7 -12 1 809.57 793.57 32.84 o 8 -12 1 139.03 116.20 14.44 o 9 -12 1 499.11 456.51 24.54 o -8 -11 1 789.47 732.19 44.93 o -7 -11 1 37.87 22.87 7.53 o -6 -11 1 485.34 499.66 21.47 o -5 -11 1 1000.95 1071.42 28.75 o -4 -11 1 2040.67 2131.35 66.76 o -3 -11 1 16.65 11.91 7.22 o -2 -11 1 417.21 420.42 19.85 o -1 -11 1 3.59 5.05 4.16 o 0 -11 1 338.52 370.33 12.18 o 1 -11 1 5.31 12.27 4.34 o 2 -11 1 5.79 0.00 4.06 o 3 -11 1 5.87 13.93 4.42 o 4 -11 1 224.55 221.34 21.47 o 5 -11 1 149.26 143.99 13.35 o 6 -11 1 395.91 436.30 22.74 o 7 -11 1 1.78 8.66 8.66 o 8 -11 1 23.18 15.16 8.66 o 9 -11 1 607.29 654.27 29.59 o 10 -11 1 183.51 237.10 19.49 o -9 -10 1 1.17 0.00 6.93 o -8 -10 1 414.03 407.37 15.92 o -7 -10 1 98.94 86.43 8.66 o -6 -10 1 355.72 377.46 15.41 o -5 -10 1 662.02 660.25 20.14 o -4 -10 1 2507.12 2640.46 66.76 o -3 -10 1 262.36 245.04 14.80 o -2 -10 1 983.31 1026.84 24.18 o -1 -10 1 1127.66 1235.46 38.61 o 0 -10 1 2375.63 2620.55 54.10 o 1 -10 1 14.19 18.22 4.34 o 2 -10 1 1033.64 1086.63 25.25 o 3 -10 1 185.99 165.20 11.73 o 4 -10 1 96.38 89.91 6.24 o 5 -10 1 159.42 145.80 12.99 o 6 -10 1 224.60 223.38 15.52 o 7 -10 1 3.27 2.89 7.22 o 8 -10 1 2648.88 2817.38 87.33 o 9 -10 1 28.00 29.95 9.74 o 10 -10 1 847.97 914.11 37.17 o -9 -9 1 781.76 794.01 23.89 o -8 -9 1 1.22 1.17 6.50 o -7 -9 1 218.22 215.63 12.05 o -6 -9 1 238.61 246.74 12.48 o -5 -9 1 2005.07 1989.99 45.46 o -4 -9 1 583.42 580.29 26.71 o -3 -9 1 155.65 12.99 4.33 o -2 -9 1 21.06 31.40 6.86 o -1 -9 1 4109.52 4439.22 88.16 o 0 -9 1 54.19 73.28 5.45 o 1 -9 1 464.66 468.70 14.62 o 2 -9 1 777.69 785.48 19.00 o 3 -9 1 1.27 2.33 3.55 o 4 -9 1 927.58 1114.41 25.38 o 5 -9 1 53.16 55.43 5.05 o 6 -9 1 1644.34 1663.29 54.13 o 7 -9 1 427.13 488.99 23.46 o 8 -9 1 198.46 188.38 14.80 o 9 -9 1 72.87 60.27 11.19 o 10 -9 1 0.37 0.00 9.02 o 11 -9 1 783.66 736.55 32.48 o -10 -8 1 59.41 60.65 19.49 o -9 -8 1 1192.15 1197.63 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