#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218187.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_2218187_Fobs loop_ _publ_author_name 'Guo, Yujing' 'Li, Lianzhi' 'Liu, Yan' 'Dong, Jianfang' 'Wang, Daqi' _publ_section_title ; Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}-6-methoxyphenolato)tetranickel(II) tetrahydrate ; _journal_coeditor_code LH2612 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m675 _journal_page_last m676 _journal_volume 64 _journal_year 2008 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.7540 _cell_length_b 18.7540 _cell_length_c 15.4395 _exptl_crystal_F_000 2752.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh2612Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071109b in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 476.12 _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, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 226693.66 179813.06 1666.27 o 2 2 0 253.06 175.29 23.42 o -2 4 0 14.40 50.73 40.00 o 2 4 0 10581.59 9469.29 114.99 o 4 4 0 120305.28 111940.66 1564.01 o -4 6 0 13355.88 15777.68 169.88 o -2 6 0 435.92 37.75 18.70 o 0 6 0 12414.74 15551.71 145.60 o 2 6 0 75734.91 75129.96 614.89 o 4 6 0 188325.91 182521.55 1653.11 o 6 6 0 122513.33 129014.88 664.95 o -6 8 0 20893.69 21476.35 525.96 o -4 8 0 21035.38 26654.69 195.60 o -2 8 0 1260.55 2171.24 60.15 o 0 8 0 230.60 396.54 29.41 o 2 8 0 9143.75 9234.51 141.84 o 4 8 0 53453.55 56148.71 389.28 o 6 8 0 48690.05 46391.59 716.57 o 8 8 0 505.07 567.13 58.39 o -8 10 0 264.28 316.60 56.13 o -6 10 0 21.13 -7.00 37.58 o -4 10 0 40862.17 43159.30 404.37 o -2 10 0 62678.13 62661.24 450.89 o 0 10 0 12446.30 15574.40 207.59 o 2 10 0 5613.88 5020.47 121.65 o 4 10 0 29.97 13.51 51.71 o 6 10 0 5878.18 5286.39 132.13 o 8 10 0 1685.24 2417.21 103.08 o 10 10 0 6817.57 6254.61 147.69 o -10 12 0 6077.83 6655.45 225.62 o -8 12 0 10096.24 8986.16 375.52 o -6 12 0 1690.06 1740.03 126.88 o -4 12 0 8845.42 7923.32 275.28 o -2 12 0 47055.17 43442.13 520.69 o 0 12 0 22416.57 21126.24 265.40 o 2 12 0 3795.93 3799.75 151.21 o 4 12 0 1341.41 1239.97 88.18 o 6 12 0 9448.23 9558.25 187.16 o 8 12 0 20970.09 22545.65 286.50 o 10 12 0 8596.67 7878.90 180.60 o 12 12 0 516.66 141.69 102.26 o -12 14 0 53.03 -42.14 91.58 o -10 14 0 4796.17 5116.83 213.19 o -8 14 0 6878.39 8833.46 653.94 o -6 14 0 203.61 49.06 82.07 o -4 14 0 116.60 -86.97 57.98 o -2 14 0 522.66 351.84 70.18 o 0 14 0 1541.93 1876.33 109.84 o 2 14 0 113.04 76.90 62.76 o 4 14 0 504.97 68.93 64.60 o 6 14 0 3981.81 3511.95 137.97 o 8 14 0 27508.85 28501.54 347.60 o 10 14 0 7369.99 8125.99 259.71 o 12 14 0 123.86 110.27 110.76 o 14 14 0 224.08 137.90 108.92 o -14 16 0 2009.60 1558.79 278.49 o -12 16 0 110.19 -18.51 160.95 o -10 16 0 3838.74 3790.24 440.80 o -8 16 0 9982.69 9690.32 289.40 o -6 16 0 4974.50 4246.97 199.05 o -4 16 0 394.07 297.61 103.43 o -2 16 0 95.18 -61.02 69.02 o 0 16 0 12208.05 10330.60 225.81 o 2 16 0 34584.82 35948.01 412.25 o 4 16 0 3595.13 3785.59 155.60 o 6 16 0 458.86 799.77 102.32 o 8 16 0 2016.97 2054.66 130.05 o 10 16 0 593.49 483.89 123.58 o 12 16 0 306.43 159.44 131.60 o 14 16 0 264.82 246.24 132.27 o -12 18 0 54.40 80.67 249.82 o -10 18 0 1736.26 1559.94 290.73 o -8 18 0 909.39 479.32 168.78 o -6 18 0 220.35 241.95 115.52 o -4 18 0 565.63 705.31 130.91 o -2 18 0 719.95 976.47 137.95 o 0 18 0 1197.76 2271.17 179.91 o 2 18 0 5753.43 7723.52 216.79 o 4 18 0 6936.62 6307.71 199.86 o 6 18 0 627.52 568.70 107.74 o 8 18 0 26.27 -54.54 81.93 o 10 18 0 3066.97 2773.54 214.47 o 12 18 0 4483.94 3869.96 230.11 o -8 20 0 52.55 -218.30 172.23 o -4 20 0 2648.63 2117.76 248.16 o -2 20 0 127.73 390.93 215.52 o 0 20 0 2065.77 2283.05 195.62 o 2 20 0 4268.16 5505.82 249.97 o 4 20 0 148.12 37.36 113.59 o 6 20 0 281.66 37.07 122.86 o 8 20 0 12.48 -47.77 129.01 o -2 22 0 523.79 723.67 232.62 o 0 22 0 32.44 50.49 152.35 o 2 22 0 9.09 -2.65 135.36 o 0 1 1 134300.39 151803.22 2336.94 o -1 2 1 56240.26 64305.20 455.57 o 1 2 1 51278.66 54217.23 219.15 o -2 3 1 29963.40 27661.66 212.01 o 0 3 1 1114.50 268.31 28.35 o 2 3 1 134369.91 138264.11 446.26 o -3 4 1 33157.82 38141.85 287.34 o -1 4 1 1959.25 1221.99 28.46 o 3 4 1 68174.37 68894.62 241.69 o -4 5 1 22235.35 25353.58 181.40 o -2 5 1 781.02 1485.53 38.08 o 4 5 1 45684.85 50011.66 404.16 o -3 6 1 323.97 252.16 24.71 o 1 6 1 3459.52 2374.04 67.70 o 3 6 1 95051.66 97575.84 355.15 o 5 6 1 29703.23 26823.90 150.01 o -6 7 1 2059.27 1297.43 69.30 o -4 7 1 7484.84 7453.97 71.99 o -2 7 1 1551.27 1967.03 45.03 o 0 7 1 21648.38 16421.54 107.17 o 4 7 1 119360.33 124380.95 714.32 o 6 7 1 78631.86 82714.41 565.11 o -7 8 1 2724.76 4212.95 78.21 o -5 8 1 3339.83 3256.84 96.77 o -3 8 1 18012.98 21332.68 245.41 o -1 8 1 4954.30 4847.35 61.94 o 1 8 1 3535.05 2856.55 50.55 o 3 8 1 21678.78 20331.66 151.61 o 5 8 1 34309.68 38121.92 256.79 o 7 8 1 276.26 440.82 39.10 o -8 9 1 1124.08 2248.24 65.72 o -6 9 1 82.44 111.45 26.26 o -4 9 1 21859.80 19633.91 307.34 o -2 9 1 32922.46 33753.85 302.98 o 0 9 1 4481.26 5462.80 72.57 o 2 9 1 473.00 401.40 36.20 o 4 9 1 1375.11 1225.30 52.21 o 6 9 1 3092.46 2456.51 275.72 o 8 9 1 4519.33 5299.53 92.03 o -9 10 1 56.50 48.18 44.91 o -7 10 1 6278.94 6380.46 129.70 o -5 10 1 83.75 -22.20 27.50 o -3 10 1 30148.35 29641.56 206.80 o -1 10 1 8138.25 8118.36 87.62 o 1 10 1 108.05 46.99 24.98 o 3 10 1 32.35 52.84 33.23 o 5 10 1 5496.88 6194.11 98.38 o 7 10 1 991.54 1735.28 64.86 o 9 10 1 9379.29 9434.93 176.74 o -10 11 1 16.67 -77.21 51.47 o -8 11 1 120.12 105.38 54.50 o -6 11 1 759.18 802.52 62.38 o -4 11 1 1935.07 1842.32 80.97 o -2 11 1 30319.99 31118.46 245.52 o 0 11 1 16096.22 17235.50 134.09 o 2 11 1 17934.22 17175.86 149.73 o 4 11 1 763.64 497.19 45.78 o 6 11 1 3822.87 4260.43 90.20 o 8 11 1 6959.70 7910.56 172.47 o 10 11 1 643.75 430.43 63.08 o -11 12 1 6.94 -53.26 61.49 o -9 12 1 775.73 765.68 80.88 o -7 12 1 2475.07 2380.08 90.60 o -5 12 1 6328.84 4801.94 178.30 o -3 12 1 18523.05 18963.10 202.84 o -1 12 1 5936.27 5735.63 108.16 o 1 12 1 5.49 -12.16 35.85 o 3 12 1 925.99 895.16 56.81 o 5 12 1 1189.01 1035.97 60.22 o 7 12 1 11351.12 11295.85 144.54 o 9 12 1 10208.48 8949.17 134.13 o 11 12 1 1038.21 703.40 84.61 o -12 13 1 344.44 365.90 82.22 o -10 13 1 3275.69 3702.49 133.57 o -8 13 1 4921.27 5413.62 144.60 o -6 13 1 41.89 -68.28 45.71 o -4 13 1 781.11 685.96 63.43 o -2 13 1 4944.39 4929.07 111.56 o 0 13 1 4253.07 4045.25 94.85 o 2 13 1 1230.19 1203.62 66.05 o 4 13 1 2734.17 2609.75 102.64 o 6 13 1 5569.55 5287.53 107.60 o 8 13 1 4925.14 5926.44 117.52 o 10 13 1 1806.99 2923.38 106.90 o 12 13 1 654.67 555.45 83.78 o -13 14 1 315.62 365.69 90.27 o -11 14 1 423.44 348.06 77.15 o -9 14 1 6466.11 6530.85 163.80 o -7 14 1 674.38 945.09 78.92 o -5 14 1 45.78 -8.40 49.94 o -3 14 1 3590.15 3604.00 103.54 o -1 14 1 3054.23 3098.37 97.47 o 1 14 1 703.99 570.87 57.76 o 3 14 1 2306.43 2382.64 83.70 o 5 14 1 1126.94 1062.35 69.09 o 7 14 1 8360.23 7549.58 133.59 o 9 14 1 8778.14 9358.81 164.84 o 11 14 1 507.62 678.37 89.66 o 13 14 1 155.86 182.17 82.06 o -14 15 1 1.76 143.06 105.38 o -12 15 1 378.83 263.26 100.04 o -10 15 1 1633.06 1925.14 118.47 o -8 15 1 4548.80 5176.78 154.98 o -6 15 1 2936.90 2924.67 107.83 o -4 15 1 416.76 201.43 58.64 o -2 15 1 1150.96 1311.54 81.19 o 0 15 1 1335.25 1719.02 89.39 o 2 15 1 3493.58 3039.37 140.40 o 4 15 1 1787.03 1673.65 82.07 o 6 15 1 512.13 350.91 66.49 o 8 15 1 2164.91 1866.07 99.48 o 10 15 1 2537.35 2517.25 124.59 o 12 15 1 1233.21 1162.72 111.80 o 14 15 1 541.13 488.56 113.64 o -15 16 1 1406.32 1897.83 169.63 o -13 16 1 755.34 639.88 120.43 o -11 16 1 137.62 244.34 123.62 o -9 16 1 3493.36 3664.05 143.81 o -7 16 1 1552.59 1354.62 104.40 o -5 16 1 29.83 -73.92 55.17 o -3 16 1 2339.14 2593.54 105.47 o -1 16 1 938.16 1228.06 86.41 o 1 16 1 6446.09 6392.33 144.33 o 3 16 1 2171.33 2951.21 111.30 o 5 16 1 120.88 102.40 59.95 o 7 16 1 661.49 879.85 84.21 o 9 16 1 571.27 632.34 78.89 o 11 16 1 133.45 94.89 79.93 o 13 16 1 579.54 506.97 149.47 o 15 16 1 153.66 90.37 111.72 o -14 17 1 935.28 1097.34 149.43 o -12 17 1 1.09 -82.93 100.65 o -10 17 1 432.98 97.43 98.61 o -8 17 1 655.58 626.27 92.45 o -6 17 1 1286.93 1641.68 111.88 o -4 17 1 1325.51 1160.05 88.80 o -2 17 1 3037.99 3046.39 114.40 o 0 17 1 7457.49 8629.93 168.93 o 2 17 1 5206.98 5504.76 143.60 o 4 17 1 1890.96 1711.03 102.05 o 6 17 1 359.82 195.95 69.62 o 8 17 1 364.65 127.56 97.19 o 10 17 1 496.33 417.97 90.26 o 12 17 1 532.31 350.98 113.88 o 14 17 1 187.62 -73.83 97.84 o -13 18 1 363.04 226.67 167.02 o -11 18 1 718.92 1075.81 177.25 o -9 18 1 2504.02 2651.68 180.44 o -7 18 1 50.85 -53.41 83.88 o -5 18 1 1288.17 1228.95 105.57 o -3 18 1 11.04 0.08 59.84 o -1 18 1 22.65 -4.07 64.59 o 1 18 1 8741.68 8637.23 176.41 o 3 18 1 5644.01 5370.24 147.01 o 5 18 1 182.19 172.93 74.14 o 7 18 1 170.48 147.34 74.15 o 9 18 1 10.80 107.22 73.03 o 11 18 1 1976.62 2280.97 148.53 o 13 18 1 1672.37 1622.70 161.64 o -10 19 1 2.61 18.68 105.59 o -8 19 1 61.08 35.30 100.66 o -6 19 1 946.57 971.76 127.49 o -4 19 1 1203.49 1745.54 120.90 o -2 19 1 808.28 780.27 88.50 o 0 19 1 90.70 89.02 68.39 o 2 19 1 744.87 1573.26 107.95 o 4 19 1 2958.75 3718.82 135.20 o 6 19 1 642.69 460.54 100.46 o 8 19 1 586.52 324.25 82.46 o 10 19 1 2052.59 1970.11 145.16 o -9 20 1 482.96 484.56 160.02 o -7 20 1 215.03 354.46 119.95 o -5 20 1 2705.68 2890.32 287.58 o -3 20 1 514.72 329.99 105.29 o -1 20 1 62.55 -76.01 66.41 o 1 20 1 3056.36 2942.91 131.24 o 3 20 1 647.74 525.07 86.51 o 5 20 1 411.28 253.80 82.62 o 7 20 1 466.69 227.33 82.36 o 9 20 1 67.38 48.17 92.93 o -6 21 1 957.33 1103.35 145.89 o -4 21 1 549.69 855.01 130.70 o -2 21 1 48.01 -28.88 99.21 o 0 21 1 22.54 59.31 97.10 o 2 21 1 312.45 285.47 84.01 o 4 21 1 126.08 -54.48 76.22 o 6 21 1 23.08 -99.17 77.21 o -3 22 1 259.85 49.43 109.40 o -1 22 1 46.57 -97.15 101.81 o 1 22 1 705.81 701.50 134.53 o 3 22 1 126.72 23.05 93.38 o 0 2 2 62158.82 64309.47 230.41 o 2 2 2 65977.63 81089.38 289.34 o -1 3 2 19757.98 24144.02 154.37 o 3 3 2 2123.02 2579.82 51.76 o -2 4 2 12978.71 12742.39 184.32 o 0 4 2 9750.51 13009.93 75.05 o 2 4 2 10557.15 9286.54 304.46 o 4 4 2 36751.45 40121.26 353.67 o -1 5 2 240.40 345.83 23.03 o 1 5 2 769.20 900.14 26.81 o 5 5 2 22666.13 29295.40 169.51 o -4 6 2 15493.20 15943.07 137.19 o -2 6 2 58871.49 56990.18 459.25 o 0 6 2 16691.45 15920.12 100.36 o 2 6 2 11190.55 10166.22 96.60 o 4 6 2 785.99 234.21 28.31 o 6 6 2 25080.39 24688.14 312.43 o -5 7 2 6746.70 6241.05 84.86 o -3 7 2 11038.17 10112.54 117.74 o -1 7 2 5234.06 4928.20 66.23 o 1 7 2 13582.22 11301.38 104.72 o 3 7 2 55611.83 59548.83 266.38 o 5 7 2 48543.98 51500.79 265.92 o 7 7 2 20.18 162.93 33.49 o -6 8 2 19674.43 23441.95 231.44 o -4 8 2 7365.19 7673.21 195.45 o -2 8 2 4337.15 4628.29 83.64 o 0 8 2 2094.02 1035.04 39.68 o 2 8 2 12661.48 13251.71 137.82 o 4 8 2 4832.35 3732.19 104.04 o 6 8 2 6395.65 5023.20 82.86 o 8 8 2 16687.37 17485.04 191.89 o -7 9 2 1238.60 1059.24 57.37 o -5 9 2 156.66 68.89 34.02 o -3 9 2 36828.08 34240.48 412.26 o -1 9 2 6877.33 6738.06 108.04 o 1 9 2 3138.99 2667.24 68.39 o 3 9 2 15347.15 14321.48 148.08 o 5 9 2 3841.34 4365.14 79.02 o 7 9 2 1070.93 939.66 57.72 o 9 9 2 837.72 628.61 53.45 o -8 10 2 15914.92 17704.97 235.52 o -6 10 2 13442.29 12782.74 167.75 o -4 10 2 203.95 183.04 34.83 o -2 10 2 585.88 461.19 40.76 o 0 10 2 6750.37 8991.04 102.82 o 2 10 2 19840.83 21494.32 303.78 o 4 10 2 20259.60 19304.34 219.71 o 6 10 2 106.37 -4.57 38.49 o 8 10 2 5338.38 5056.96 99.46 o 10 10 2 1406.46 1760.45 75.64 o -9 11 2 88.30 -68.03 45.35 o -7 11 2 1694.35 1508.51 66.62 o -5 11 2 1158.67 1045.95 55.15 o -3 11 2 25686.07 28117.05 245.12 o -1 11 2 19890.13 22970.81 201.86 o 1 11 2 8080.65 8737.36 108.26 o 3 11 2 5.35 49.84 40.92 o 5 11 2 1173.51 967.74 78.22 o 7 11 2 8637.84 10377.97 149.41 o 9 11 2 9795.74 10274.29 175.87 o 11 11 2 135.54 13.83 57.43 o -10 12 2 33.65 -88.05 58.70 o -8 12 2 1224.80 1136.72 76.64 o -6 12 2 170.96 366.94 56.14 o -4 12 2 1935.88 2139.37 82.23 o -2 12 2 1.29 -25.08 37.31 o 0 12 2 11752.23 11363.03 125.89 o 2 12 2 12103.07 13033.85 137.76 o 4 12 2 9045.13 8829.52 152.78 o 6 12 2 6419.67 6951.42 131.38 o 8 12 2 918.18 649.49 66.19 o 10 12 2 727.87 380.31 63.40 o 12 12 2 1690.28 1257.45 100.77 o -11 13 2 2007.80 1738.15 111.58 o -9 13 2 3447.62 3773.49 113.53 o -7 13 2 2182.49 2254.69 92.16 o -5 13 2 63.60 -65.02 43.35 o -3 13 2 8662.40 8871.81 156.77 o -1 13 2 6987.35 6621.08 124.99 o 1 13 2 1591.06 1405.29 74.67 o 3 13 2 60.32 109.74 47.91 o 5 13 2 2409.40 2621.37 93.30 o 7 13 2 7206.11 7183.62 139.56 o 9 13 2 7400.27 7884.66 149.08 o 11 13 2 1851.16 1659.50 109.37 o 13 13 2 232.23 56.51 89.32 o -12 14 2 2545.78 2633.75 153.05 o -10 14 2 224.07 412.17 80.78 o -8 14 2 80.99 177.09 58.86 o -6 14 2 305.87 176.59 57.39 o -4 14 2 3956.48 4230.15 138.37 o -2 14 2 9938.92 9109.96 151.21 o 0 14 2 65.13 -65.80 43.86 o 2 14 2 8568.97 8122.28 145.08 o 4 14 2 1992.87 2587.05 95.80 o 6 14 2 349.67 243.91 58.73 o 8 14 2 608.81 512.86 68.54 o 10 14 2 79.86 108.99 60.61 o 12 14 2 2034.47 1995.39 171.03 o 14 14 2 5864.46 5584.00 203.90 o -13 15 2 627.89 602.36 116.90 o -11 15 2 1608.98 1369.70 163.89 o -9 15 2 4220.39 4867.43 366.76 o -7 15 2 1261.64 1382.51 105.48 o -5 15 2 641.71 344.21 66.21 o -3 15 2 2050.66 1585.82 89.80 o -1 15 2 2293.42 2140.94 95.80 o 1 15 2 8687.71 8330.02 153.90 o 3 15 2 3010.18 3235.70 107.06 o 5 15 2 326.61 124.25 56.99 o 7 15 2 240.12 400.59 67.21 o 9 15 2 1922.30 1885.68 99.85 o 11 15 2 387.95 383.68 86.63 o 13 15 2 144.82 194.47 99.69 o 15 15 2 626.50 613.65 125.49 o -14 16 2 766.98 780.95 133.94 o -12 16 2 193.34 6.11 104.12 o -10 16 2 9.16 112.96 98.58 o -8 16 2 27.87 -72.29 68.48 o -6 16 2 3815.45 4093.23 125.06 o -4 16 2 6145.60 5968.43 151.41 o -2 16 2 13970.63 15356.61 209.87 o 0 16 2 1338.05 1768.63 107.64 o 2 16 2 124.69 -56.65 57.08 o 4 16 2 885.10 380.53 69.89 o 6 16 2 912.04 807.75 81.21 o 8 16 2 1754.44 2162.73 109.89 o 10 16 2 91.01 -67.79 73.82 o 12 16 2 1145.19 1171.52 134.33 o 14 16 2 2808.23 2777.65 212.25 o -13 17 2 454.00 600.95 133.80 o -11 17 2 258.90 369.17 116.30 o -9 17 2 504.87 535.81 115.40 o -7 17 2 344.08 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