#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/66/2216642.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_2216642_Fobs loop_ _publ_author_name 'Zhang, Min' 'Song, Xuegang' 'Su, Ping' 'Meng, Xianggao' _publ_section_title ; Diaqua[N,N'-bis(4-methoxybenzyl)-2,2'-(ethane-1,2-diyldiimino)diacetato]nickel(II) sesquihydrate ; _journal_coeditor_code LH2570 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3164 _journal_volume 63 _journal_year 2007 _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 114.248 _cell_angle_gamma 90.000 _cell_length_a 25.1393 _cell_length_b 8.1256 _cell_length_c 26.6925 _exptl_crystal_F_000 2272.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh2570Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 493.42 _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 40329.48 44807.03 2187.64 o 4 0 0 150035.34 167955.44 5393.67 o 6 0 0 44529.16 50465.08 978.00 o 8 0 0 229921.13 260980.66 4435.90 o 10 0 0 41926.81 52671.16 991.98 o 12 0 0 57800.44 68191.46 1088.99 o 14 0 0 46175.66 50204.30 903.10 o 16 0 0 11005.97 11128.29 195.91 o 18 0 0 88.79 108.37 23.04 o 20 0 0 10308.42 10605.15 171.80 o 22 0 0 7072.97 6924.02 148.32 o 24 0 0 8.62 1.21 28.02 o 26 0 0 667.65 635.56 64.09 o 28 0 0 1190.87 1292.74 88.69 o 1 1 0 68736.30 73991.01 1206.23 o 3 1 0 61817.97 64130.79 1849.15 o 5 1 0 35964.59 39827.12 745.34 o 7 1 0 126.53 126.98 8.80 o 9 1 0 41906.23 43975.41 610.37 o 11 1 0 58649.18 62362.89 748.13 o 13 1 0 132.24 227.98 15.16 o 15 1 0 458.52 339.65 52.00 o 17 1 0 745.53 469.04 106.06 o 19 1 0 3850.68 4153.02 80.95 o 21 1 0 19.20 12.59 17.25 o 23 1 0 4943.57 4612.99 227.97 o 25 1 0 2915.04 2758.25 76.45 o 27 1 0 76.81 83.46 30.43 o 29 1 0 14.30 32.94 30.37 o 0 2 0 20181.54 29240.79 432.66 o 2 2 0 4819.85 4813.70 61.68 o 4 2 0 20599.68 24269.14 344.38 o 6 2 0 5536.65 8394.31 115.67 o 8 2 0 5862.29 4731.21 109.01 o 10 2 0 1426.42 1602.01 30.81 o 12 2 0 3015.99 2497.03 38.43 o 14 2 0 300.30 156.78 15.14 o 16 2 0 479.58 419.01 22.25 o 18 2 0 58.97 36.59 15.99 o 20 2 0 813.01 791.97 35.61 o 22 2 0 1989.16 2059.86 61.71 o 24 2 0 242.42 229.06 32.73 o 26 2 0 707.22 817.62 62.38 o 28 2 0 179.74 212.91 47.02 o 1 3 0 11861.46 13503.73 135.41 o 3 3 0 49044.13 54194.86 584.40 o 5 3 0 61.13 44.62 10.84 o 7 3 0 690.41 786.23 20.02 o 9 3 0 5421.71 4745.45 47.87 o 11 3 0 22374.11 22707.12 307.27 o 13 3 0 7225.36 7344.77 128.40 o 15 3 0 2965.12 2864.69 47.52 o 17 3 0 1020.08 1082.79 37.08 o 19 3 0 1451.45 1439.02 44.96 o 21 3 0 47.97 23.80 23.36 o 23 3 0 2918.29 2783.34 92.11 o 25 3 0 2626.59 2719.20 97.63 o 27 3 0 62.99 71.36 44.93 o 0 4 0 91641.97 101620.13 1648.42 o 2 4 0 25867.75 28059.57 350.75 o 4 4 0 13501.89 15462.45 180.59 o 6 4 0 24849.51 24659.49 356.36 o 8 4 0 13181.55 12337.56 128.92 o 10 4 0 223.47 272.51 16.71 o 12 4 0 17635.98 17860.72 258.26 o 14 4 0 16983.91 17261.07 209.77 o 16 4 0 491.30 458.67 34.16 o 18 4 0 134.35 119.50 25.14 o 20 4 0 4045.62 4089.48 91.85 o 22 4 0 5405.08 5247.02 143.47 o 24 4 0 5.79 1.45 30.81 o 26 4 0 890.54 925.98 82.19 o 1 5 0 6411.81 7258.04 110.44 o 3 5 0 33553.79 35963.84 534.64 o 5 5 0 19809.14 19981.04 281.16 o 7 5 0 1706.56 1842.66 57.75 o 9 5 0 12840.52 13246.26 234.61 o 11 5 0 10810.42 10578.14 139.92 o 13 5 0 1867.52 1839.57 50.70 o 15 5 0 916.71 907.35 45.37 o 17 5 0 4835.33 4953.73 111.95 o 19 5 0 346.39 365.13 45.02 o 21 5 0 3.65 36.09 29.63 o 23 5 0 2014.78 2169.07 105.06 o 25 5 0 744.89 889.00 81.59 o 0 6 0 4917.19 4747.25 154.82 o 2 6 0 205.11 170.48 19.17 o 4 6 0 5.20 16.09 13.79 o 6 6 0 68.53 49.91 15.37 o 8 6 0 2745.92 2374.45 55.42 o 10 6 0 374.31 372.50 28.84 o 12 6 0 8827.24 9005.03 139.10 o 14 6 0 183.79 210.62 33.65 o 16 6 0 461.38 491.93 47.08 o 18 6 0 54.26 84.06 33.02 o 20 6 0 1601.30 1776.73 85.02 o 22 6 0 699.57 872.81 67.33 o 1 7 0 2040.83 2003.15 109.43 o 3 7 0 490.21 469.11 38.40 o 5 7 0 590.67 545.26 40.42 o 7 7 0 66.22 63.08 20.60 o 9 7 0 281.75 281.78 32.25 o 11 7 0 4742.56 4992.78 107.48 o 13 7 0 4.57 0.00 25.20 o 15 7 0 888.83 1025.47 62.87 o 17 7 0 253.52 395.19 49.66 o 19 7 0 1173.68 1170.85 72.53 o 21 7 0 10.29 14.28 36.68 o 0 8 0 9744.09 10643.67 291.07 o 2 8 0 2376.63 2118.44 209.30 o 4 8 0 713.58 684.63 57.81 o 6 8 0 3000.92 3016.18 112.97 o 8 8 0 3615.34 2377.77 1037.16 o 10 8 0 326.96 354.68 66.07 o 12 8 0 1776.92 1960.84 265.04 o 14 8 0 3797.82 4044.64 179.31 o 16 8 0 78.20 114.03 40.37 o 18 8 0 197.77 206.20 45.50 o 1 9 0 336.87 232.96 56.64 o 3 9 0 3138.32 2932.85 141.84 o 5 9 0 1022.09 1084.54 93.96 o 7 9 0 33.57 31.98 38.56 o 9 9 0 2299.75 2028.16 264.90 o 11 9 0 2694.27 2778.06 210.25 o 13 9 0 24.24 52.91 55.82 o 0 10 0 749.75 850.20 131.73 o 2 10 0 139.57 129.25 55.49 o 4 10 0 285.09 299.09 74.49 o 6 10 0 134.79 153.59 81.97 o -29 1 1 4.74 0.00 26.02 o -27 1 1 646.19 449.10 115.06 o -25 1 1 0.07 0.00 19.33 o -23 1 1 728.73 360.73 134.26 o -21 1 1 62.53 38.38 15.57 o -19 1 1 824.51 837.62 40.98 o -17 1 1 819.04 739.61 39.56 o -15 1 1 174.86 128.81 14.33 o -13 1 1 3902.64 4079.29 55.99 o -11 1 1 21517.09 25093.63 332.42 o -9 1 1 1475.24 1710.77 30.98 o -7 1 1 9274.08 10435.04 180.24 o -5 1 1 49805.77 58964.15 1627.62 o -3 1 1 1350.40 1532.16 48.40 o -1 1 1 284.14 366.94 100.90 o 1 1 1 1238.03 1325.01 25.32 o 3 1 1 7947.01 9164.17 297.48 o 5 1 1 31391.03 38185.95 714.64 o 7 1 1 8840.32 10332.94 126.71 o 9 1 1 262.28 392.05 25.15 o 11 1 1 0.47 2.10 6.98 o 13 1 1 6468.14 5766.35 1028.38 o 15 1 1 1044.27 1179.35 36.19 o 17 1 1 20.38 17.72 12.47 o 19 1 1 784.88 774.00 34.28 o 21 1 1 2967.86 2690.55 67.41 o 23 1 1 79.85 87.39 26.05 o 25 1 1 521.05 562.36 43.60 o 27 1 1 140.52 140.12 32.92 o -28 2 1 241.83 277.00 49.79 o -26 2 1 30.71 54.51 32.64 o -24 2 1 104.45 119.31 27.84 o -22 2 1 201.04 187.57 27.74 o -20 2 1 863.62 891.13 36.86 o -18 2 1 300.28 280.46 22.82 o -16 2 1 131.50 123.29 15.23 o -14 2 1 656.53 614.49 23.16 o -12 2 1 552.76 702.14 22.18 o -10 2 1 110.55 171.61 12.11 o -8 2 1 752.76 629.24 59.49 o -6 2 1 91.44 79.48 7.33 o -4 2 1 10372.92 11063.02 345.94 o -2 2 1 56903.41 58376.75 5500.59 o 0 2 1 90.61 169.76 13.33 o 2 2 1 2303.75 2564.24 51.47 o 4 2 1 17229.28 20035.90 374.42 o 6 2 1 6857.42 8244.22 142.85 o 8 2 1 3059.66 3354.79 62.47 o 10 2 1 8209.68 9771.83 107.29 o 12 2 1 2861.14 3030.91 61.07 o 14 2 1 746.59 852.11 27.76 o 16 2 1 656.86 776.24 28.46 o 18 2 1 26.67 62.86 17.10 o 20 2 1 38.75 24.91 17.96 o 22 2 1 4.67 17.70 21.61 o 24 2 1 7.44 0.00 21.38 o 26 2 1 10.40 0.00 28.73 o 28 2 1 4.13 0.00 37.60 o -27 3 1 478.39 412.69 53.24 o -25 3 1 44.38 42.81 33.81 o -23 3 1 40.73 63.72 30.73 o -21 3 1 91.49 113.33 26.24 o -19 3 1 0.62 7.43 16.10 o -17 3 1 0.28 0.44 13.24 o -15 3 1 1403.15 1477.32 34.77 o -13 3 1 2235.87 2243.25 41.53 o -11 3 1 92.41 99.77 11.96 o -9 3 1 161.61 228.67 13.44 o -7 3 1 2817.48 3123.34 59.28 o -5 3 1 3841.56 3753.95 570.29 o -3 3 1 4251.44 4659.01 374.98 o -1 3 1 33.45 25.86 6.06 o 1 3 1 259.15 301.61 13.78 o 3 3 1 27393.46 32197.17 556.03 o 5 3 1 7778.80 8599.47 130.83 o 7 3 1 3708.99 3838.61 64.60 o 9 3 1 319.27 364.26 16.92 o 11 3 1 49.19 51.53 11.77 o 13 3 1 31.34 26.15 11.21 o 15 3 1 1390.09 1375.73 100.18 o 17 3 1 204.69 221.70 22.25 o 19 3 1 34.70 47.33 18.62 o 21 3 1 288.86 239.59 33.53 o 23 3 1 13.83 0.00 29.00 o 25 3 1 413.77 403.36 61.60 o 27 3 1 369.14 387.70 64.35 o -26 4 1 15.78 30.69 40.91 o -24 4 1 621.72 519.73 62.52 o -22 4 1 0.13 0.00 25.44 o -20 4 1 22.79 29.81 24.14 o -18 4 1 0.07 0.00 17.99 o -16 4 1 742.21 583.26 132.29 o -14 4 1 384.93 375.59 26.75 o -12 4 1 4330.32 4216.52 86.86 o -10 4 1 475.57 531.66 20.60 o -8 4 1 1398.00 1487.12 38.97 o -6 4 1 9695.37 10624.85 194.90 o -4 4 1 169.22 159.60 20.37 o -2 4 1 16399.57 19738.33 237.17 o 0 4 1 1284.27 1662.39 47.09 o 2 4 1 268.53 273.53 15.51 o 4 4 1 7.29 4.19 7.62 o 6 4 1 1271.51 1496.02 52.06 o 8 4 1 5710.79 6623.76 100.23 o 10 4 1 2047.59 1902.70 35.96 o 12 4 1 399.66 418.18 22.00 o 14 4 1 1528.62 1400.92 60.99 o 16 4 1 457.49 405.91 33.36 o 18 4 1 41.15 24.70 19.55 o 20 4 1 59.92 72.34 30.07 o 22 4 1 45.12 77.85 33.76 o 24 4 1 9.31 12.17 34.31 o 26 4 1 27.82 20.68 39.88 o -25 5 1 70.04 46.88 43.43 o -23 5 1 20.97 16.75 35.77 o -21 5 1 59.60 34.72 30.94 o -19 5 1 140.75 146.70 33.22 o -17 5 1 267.05 275.92 32.84 o -15 5 1 2743.50 2787.32 70.73 o -13 5 1 106.58 79.05 19.00 o -11 5 1 342.59 345.92 26.43 o -9 5 1 412.00 398.05 25.91 o -7 5 1 2059.14 2152.49 51.86 o -5 5 1 150.48 112.00 24.25 o -3 5 1 1907.93 2079.89 42.94 o -1 5 1 61.99 99.49 11.73 o 1 5 1 1748.33 1829.93 32.09 o 3 5 1 42.10 48.92 11.38 o 5 5 1 415.99 425.30 24.73 o 7 5 1 5121.84 5676.60 94.54 o 9 5 1 1859.53 1768.71 45.87 o 11 5 1 570.62 611.52 32.65 o 13 5 1 2097.17 2107.97 54.31 o 15 5 1 224.45 211.48 33.50 o 17 5 1 2.66 1.11 25.21 o 19 5 1 1928.35 1765.07 75.72 o 21 5 1 611.57 456.44 122.35 o 23 5 1 14.31 25.73 33.36 o 25 5 1 136.54 155.30 48.48 o -24 6 1 134.90 126.98 47.19 o -22 6 1 75.19 50.19 35.40 o -20 6 1 37.20 71.13 33.63 o -18 6 1 194.42 198.10 38.68 o -16 6 1 106.73 65.81 30.67 o -14 6 1 251.64 263.77 37.17 o -12 6 1 247.04 246.58 27.27 o -10 6 1 6046.83 5745.90 84.51 o -8 6 1 2465.39 2596.41 57.02 o -6 6 1 1061.86 805.00 146.06 o -4 6 1 315.68 370.68 26.73 o -2 6 1 14.84 16.42 13.49 o 0 6 1 66.93 110.41 17.31 o 2 6 1 18.70 17.52 12.87 o 4 6 1 101.45 108.29 17.59 o 6 6 1 2.44 11.35 15.08 o 8 6 1 31.53 24.42 16.17 o 10 6 1 2260.77 2152.42 62.42 o 12 6 1 542.69 576.41 40.19 o 14 6 1 225.41 243.05 36.19 o 16 6 1 798.31 743.78 54.08 o 18 6 1 372.76 324.44 45.40 o 20 6 1 200.44 218.18 45.02 o 22 6 1 61.84 65.29 39.02 o -21 7 1 15.47 0.00 33.10 o -19 7 1 1.66 0.00 30.82 o -17 7 1 95.77 53.05 32.24 o -15 7 1 0.42 0.00 27.60 o -13 7 1 0.37 8.35 25.25 o -11 7 1 553.85 604.44 42.60 o -9 7 1 2429.73 2213.49 95.81 o -7 7 1 48.00 27.18 17.16 o -5 7 1 515.51 497.52 31.24 o -3 7 1 124.22 100.32 30.42 o -1 7 1 2276.04 2194.52 69.11 o 1 7 1 1191.30 1181.37 53.57 o 3 7 1 1385.81 1398.70 57.98 o 5 7 1 419.70 433.34 46.49 o 7 7 1 92.59 122.83 24.52 o 9 7 1 149.24 171.19 29.12 o 11 7 1 67.77 93.34 27.64 o 13 7 1 1507.92 1562.25 70.46 o 15 7 1 2.25 5.12 29.49 o 17 7 1 279.49 290.82 46.15 o 19 7 1 37.78 58.77 37.52 o 21 7 1 89.58 51.22 41.69 o -18 8 1 32.96 33.46 37.98 o -16 8 1 16.00 20.78 35.01 o -14 8 1 548.09 477.98 53.94 o -12 8 1 19.90 20.67 32.31 o -10 8 1 0.27 10.05 43.50 o -8 8 1 76.59 73.62 36.37 o -6 8 1 50.42 80.76 36.50 o -4 8 1 10.70 18.02 29.74 o -2 8 1 596.25 557.72 51.29 o 0 8 1 516.81 560.49 54.52 o 2 8 1 154.89 133.48 35.77 o 4 8 1 146.00 131.37 38.63 o 6 8 1 40.73 92.99 36.01 o 8 8 1 97.52 76.64 34.71 o 10 8 1 0.45 16.79 45.75 o 12 8 1 13.37 27.14 55.41 o 14 8 1 126.34 116.83 41.69 o 16 8 1 115.17 116.94 40.58 o 18 8 1 0.46 0.00 32.70 o -13 9 1 1.29 0.00 51.43 o -11 9 1 33.09 30.21 52.50 o -9 9 1 4.65 0.00 39.87 o -7 9 1 487.70 404.10 71.72 o -5 9 1 108.74 105.24 51.02 o -3 9 1 170.97 132.47 51.65 o -1 9 1 219.92 215.82 56.34 o 1 9 1 5.85 0.00 46.59 o 3 9 1 122.88 162.28 85.71 o 5 9 1 19.85 0.00 32.94 o 7 9 1 575.24 554.72 63.50 o 9 9 1 154.49 60.99 39.24 o 11 9 1 6.37 0.00 54.08 o 13 9 1 235.99 243.11 69.50 o -8 10 1 9.91 0.00 62.13 o -6 10 1 3.44 0.87 40.07 o -4 10 1 1.09 12.85 45.25 o -2 10 1 29.83 0.00 43.75 o 0 10 1 418.36 338.12 72.00 o 2 10 1 143.29 112.76 54.37 o 4 10 1 51.26 72.19 68.17 o 6 10 1 37.45 73.97 55.12 o -30 0 2 608.63 751.63 77.52 o -28 0 2 1852.97 1953.28 101.32 o -26 0 2 2229.88 2308.69 118.56 o -24 0 2 1355.63 1220.40 73.18 o -22 0 2 8772.24 9208.69 305.55 o -20 0 2 8111.77 8284.53 148.83 o -18 0 2 6562.66 6614.77 141.90 o -16 0 2 12078.17 11536.09 200.06 o -14 0 2 323.89 158.80 19.56 o -12 0 2 23859.86 26693.55 565.56 o -10 0 2 43.05 30.73 9.88 o -8 0 2 26375.50 26315.95 403.10 o -6 0 2 21159.91 25290.58 378.65 o -4 0 2 32.46 49.66 4.97 o -2 0 2 85156.80 85706.77 520.86 o 0 0 2 107239.59 103598.03 1346.89 o 2 0 2 95138.60 111531.73 2484.39 o 4 0 2 3009.79 2235.74 654.41 o 6 0 2 37527.66 38237.43 2066.44 o 8 0 2 95921.14 111429.42 2360.10 o 10 0 2 12088.75 13895.72 278.87 o 12 0 2 24744.38 25413.64 508.51 o 14 0 2 8589.03 7938.10 113.85 o 16 0 2 917.57 772.16 43.88 o 18 0 2 2257.08 1878.40 96.77 o 20 0 2 2199.51 2395.56 88.21 o 22 0 2 2434.85 2306.89 93.26 o 24 0 2 1.39 0.00 30.35 o 26 0 2 58.36 91.11 43.74 o 28 0 2 50.24 111.04 47.19 o -29 1 2 57.76 36.96 28.67 o -27 1 2 612.51 555.43 114.75 o -25 1 2 7780.72 7709.89 147.58 o -23 1 2 3812.86 3828.27 100.86 o -21 1 2 406.08 312.21 28.87 o -19 1 2 247.51 248.69 22.50 o -17 1 2 3061.32 2875.39 90.85 o -15 1 2 3374.75 3249.96 45.29 o -13 1 2 3538.57 2808.12 53.46 o -11 1 2 28129.11 27238.57 412.62 o -9 1 2 5095.59 4618.99 57.91 o -7 1 2 1587.22 1485.05 28.37 o -5 1 2 2679.84 4595.94 57.86 o -3 1 2 81470.71 91484.82 1214.57 o -1 1 2 22285.63 24378.86 526.08 o 1 1 2 66492.20 73513.62 1981.42 o 3 1 2 27922.47 26402.12 2582.10 o 5 1 2 25640.17 26960.31 644.30 o 7 1 2 3162.40 3103.80 103.50 o 9 1 2 116366.58 130001.43 2012.11 o 11 1 2 20115.53 20711.51 341.55 o 13 1 2 2923.72 2490.38 51.01 o 15 1 2 1154.54 1009.13 39.52 o 17 1 2 7194.36 7384.04 79.34 o 19 1 2 966.47 970.57 38.31 o 21 1 2 66.19 122.78 25.15 o 23 1 2 3240.14 3174.91 78.12 o 25 1 2 1066.12 1175.21 56.49 o 27 1 2 33.60 33.78 29.03 o -28 2 2 1066.50 1155.22 73.79 o -26 2 2 366.38 375.82 48.88 o -24 2 2 409.93 454.25 37.53 o -22 2 2 2599.64 2633.80 66.37 o 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42.82 o -12 2 32 516.25 633.54 86.44 o -10 2 32 465.78 594.14 68.66 o -8 2 32 6.56 1.96 38.37 o -6 2 32 1306.72 1464.48 80.53 o -4 2 32 330.80 426.86 56.75 o -17 3 32 732.38 634.58 75.21 o -15 3 32 293.16 305.76 79.92 o -13 3 32 70.96 142.89 55.95 o -11 3 32 1.56 0.00 40.91 o -9 3 32 536.18 437.60 63.93 o -7 3 32 1628.74 1685.70 101.55 o -19 1 33 8.15 54.45 49.75 o -17 1 33 17.98 0.00 48.54 o -15 1 33 2.86 17.98 48.80 o -13 1 33 409.64 491.52 79.26 o -11 1 33 153.48 217.78 65.00 o -9 1 33 70.76 113.30 40.19 o -7 1 33 0.02 18.78 29.42 o -16 2 33 144.46 140.31 61.71 o -14 2 33 10.17 46.63 55.94 o -12 2 33 258.82 253.86 67.89 o -10 2 33 91.65 107.03 56.23 o -14 0 34 124.79 142.95 60.57 o -12 0 34 613.02 858.82 93.96 o