#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181158 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223722.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_2223722_Fobs loop_ _publ_author_name 'Niu, Meiju' 'Liu, Guihua' 'Wang, Daqi' 'Dou, Jianmin' _publ_section_title ; A new Schiff base nickel(II) complex: {5,5'-dihydroxy-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) methanol disolvate ; _journal_coeditor_code DS2006 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1357 _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 104.593 _cell_angle_gamma 90.000 _cell_length_a 15.6729 _cell_length_b 15.0904 _cell_length_c 8.8680 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file ds2006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061221b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 537.07 _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 10108.95 10430.01 321.15 o 4 0 0 3154.69 3266.79 123.91 o 6 0 0 3879.95 3957.23 109.96 o 8 0 0 8580.50 8470.85 181.43 o 10 0 0 128.37 157.75 68.28 o 12 0 0 509.68 560.57 80.99 o 14 0 0 1546.60 1646.21 174.48 o 16 0 0 856.18 912.88 144.14 o 18 0 0 559.80 708.05 139.08 o 1 1 0 4130.86 3956.38 110.60 o 3 1 0 23275.06 24286.17 258.19 o 5 1 0 1620.82 1641.19 49.83 o 7 1 0 238.31 245.70 33.21 o 9 1 0 2162.39 2239.95 75.26 o 11 1 0 10.63 11.24 38.85 o 13 1 0 0.59 -35.27 45.22 o 15 1 0 199.61 108.16 62.28 o 17 1 0 11.51 79.85 58.68 o 0 2 0 12775.86 12455.86 201.88 o 2 2 0 754.20 736.09 26.55 o 4 2 0 4438.41 4651.65 61.44 o 6 2 0 7833.40 8132.71 112.78 o 8 2 0 2818.76 2866.97 83.77 o 10 2 0 1015.24 998.72 59.92 o 12 2 0 1208.02 1094.08 81.32 o 14 2 0 1668.09 1812.86 103.90 o 16 2 0 625.08 714.78 92.77 o 1 3 0 125.67 109.21 17.08 o 3 3 0 2102.41 1964.76 97.09 o 5 3 0 8710.41 8460.02 122.29 o 7 3 0 3532.52 3400.04 96.77 o 9 3 0 2759.60 2823.70 80.47 o 11 3 0 474.15 499.43 60.68 o 13 3 0 822.94 792.47 74.07 o 15 3 0 136.82 176.28 59.38 o 17 3 0 291.30 427.36 128.97 o 0 4 0 1843.23 1825.34 53.55 o 2 4 0 168.46 214.14 25.11 o 4 4 0 15547.01 14802.66 316.08 o 6 4 0 1479.15 1455.67 42.44 o 8 4 0 1857.42 1727.43 55.38 o 10 4 0 330.61 360.63 54.07 o 12 4 0 1587.02 1581.51 94.29 o 14 4 0 56.78 1.34 48.46 o 16 4 0 85.81 142.49 75.34 o 1 5 0 4931.44 5087.31 81.50 o 3 5 0 174.27 206.04 17.28 o 5 5 0 9252.72 9778.66 173.72 o 7 5 0 6179.94 5887.46 81.92 o 9 5 0 6530.80 6203.66 127.42 o 11 5 0 2573.41 2524.91 110.36 o 13 5 0 2087.69 1954.94 143.53 o 15 5 0 17.17 -29.10 61.96 o 17 5 0 44.20 29.96 72.97 o 0 6 0 2822.04 2577.87 82.51 o 2 6 0 0.95 -7.14 16.73 o 4 6 0 623.05 614.33 30.25 o 6 6 0 65.72 69.48 19.66 o 8 6 0 309.81 285.13 41.15 o 10 6 0 310.39 355.70 86.22 o 12 6 0 26.67 -58.52 66.76 o 14 6 0 10.69 53.95 68.92 o 16 6 0 59.02 30.34 71.54 o 1 7 0 28.68 52.99 20.53 o 3 7 0 1263.89 1138.66 37.79 o 5 7 0 18436.11 19163.27 419.56 o 7 7 0 3151.61 3291.10 90.69 o 9 7 0 1508.53 1343.78 93.57 o 11 7 0 1823.67 1904.15 141.84 o 13 7 0 3116.30 3408.06 342.64 o 15 7 0 80.91 72.97 73.42 o 0 8 0 1020.82 1111.53 62.85 o 2 8 0 255.03 263.97 27.89 o 4 8 0 995.44 955.91 36.86 o 6 8 0 372.05 407.28 32.50 o 8 8 0 1136.86 1149.45 91.30 o 10 8 0 48.70 -14.27 53.87 o 12 8 0 569.32 555.27 97.81 o 14 8 0 53.12 61.76 73.36 o 16 8 0 425.10 435.38 106.57 o 1 9 0 2649.57 2675.08 63.44 o 3 9 0 2577.75 2554.72 60.24 o 5 9 0 3273.34 3365.18 85.02 o 7 9 0 1371.98 1337.89 94.12 o 9 9 0 930.68 907.46 90.49 o 11 9 0 251.30 162.41 60.23 o 13 9 0 657.08 736.87 111.19 o 15 9 0 82.24 52.85 77.05 o 0 10 0 5482.62 5657.12 179.33 o 2 10 0 2171.57 2335.36 63.84 o 4 10 0 324.07 320.79 46.56 o 6 10 0 975.13 969.58 68.98 o 8 10 0 523.67 576.07 81.09 o 10 10 0 498.50 596.84 80.33 o 12 10 0 287.73 302.55 70.29 o 14 10 0 342.92 437.11 102.05 o 1 11 0 7374.60 7703.99 115.51 o 3 11 0 750.20 666.08 60.92 o 5 11 0 7.52 -6.90 42.41 o 7 11 0 85.86 66.70 46.71 o 9 11 0 8.81 3.72 56.87 o 11 11 0 1.55 -50.09 48.79 o 13 11 0 24.17 108.01 78.90 o 0 12 0 24277.80 25478.34 310.96 o 2 12 0 2069.84 2333.20 136.14 o 4 12 0 2903.32 3205.08 131.40 o 6 12 0 190.96 213.33 52.19 o 8 12 0 533.69 616.89 82.21 o 10 12 0 38.05 -9.99 52.74 o 12 12 0 206.76 243.99 71.56 o 1 13 0 120.55 143.23 63.19 o 3 13 0 1186.27 1071.58 77.52 o 5 13 0 110.04 66.11 47.68 o 7 13 0 0.51 6.60 50.59 o 9 13 0 147.09 112.17 66.42 o 11 13 0 38.37 61.99 59.20 o 0 14 0 855.38 768.74 146.67 o 2 14 0 288.18 362.54 69.06 o 4 14 0 76.42 97.42 49.06 o 6 14 0 1495.10 1596.96 110.58 o 8 14 0 1577.93 1637.45 120.38 o 10 14 0 622.37 703.81 95.16 o 1 15 0 14.13 -61.95 67.95 o 3 15 0 193.76 191.09 67.26 o 5 15 0 202.42 304.78 92.07 o 7 15 0 295.39 269.24 71.48 o 9 15 0 156.18 246.85 73.30 o 0 16 0 17.45 -17.70 96.09 o 2 16 0 83.92 28.69 72.00 o 4 16 0 509.93 620.16 247.82 o 6 16 0 584.99 489.40 110.89 o 8 16 0 387.70 341.26 77.49 o 1 17 0 116.28 42.90 77.64 o 3 17 0 42.52 -20.23 121.38 o 5 17 0 607.60 847.12 118.82 o -17 1 1 953.06 1000.06 109.96 o -15 1 1 1519.27 1714.42 125.01 o -13 1 1 26.93 49.07 46.31 o -11 1 1 2178.00 2560.11 228.78 o -9 1 1 3159.83 2881.55 81.60 o -7 1 1 7138.16 6763.63 164.39 o -5 1 1 3041.81 3097.06 56.67 o -3 1 1 43777.79 44787.95 650.01 o -1 1 1 51571.09 51248.80 1690.04 o 1 1 1 1105.97 1271.36 82.71 o 3 1 1 9150.28 9465.21 123.70 o 5 1 1 2627.50 2727.45 63.50 o 7 1 1 2103.71 2146.47 67.36 o 9 1 1 20.31 10.99 31.50 o 11 1 1 5067.67 5172.81 125.19 o 13 1 1 2311.98 2402.16 114.45 o 15 1 1 1356.72 1398.55 120.69 o 17 1 1 847.49 1054.49 166.90 o -18 2 1 81.62 109.10 67.88 o -16 2 1 84.78 160.19 61.67 o -14 2 1 397.43 360.89 61.75 o -12 2 1 1111.58 1251.79 84.75 o -10 2 1 146.49 105.31 35.00 o -8 2 1 163.63 123.14 29.71 o -6 2 1 5.65 14.36 21.21 o -4 2 1 21092.57 21190.24 282.27 o -2 2 1 16.55 43.07 18.27 o 0 2 1 3323.93 3376.44 81.76 o 2 2 1 10607.83 10696.98 178.90 o 4 2 1 6070.96 6239.88 83.10 o 6 2 1 3005.98 2969.35 75.92 o 8 2 1 3231.91 3226.64 83.68 o 10 2 1 23.94 11.42 35.90 o 12 2 1 332.51 276.99 58.17 o 14 2 1 385.63 369.53 64.83 o 16 2 1 240.99 235.17 108.74 o -17 3 1 64.29 71.23 63.31 o -15 3 1 630.91 665.84 73.18 o -13 3 1 1880.96 1958.85 104.52 o -11 3 1 1018.74 933.70 72.28 o -9 3 1 358.81 353.98 35.30 o -7 3 1 45.37 28.30 22.79 o -5 3 1 12471.03 11690.37 299.29 o -3 3 1 21953.29 22659.19 254.23 o -1 3 1 12416.95 13358.11 167.37 o 1 3 1 158.66 160.74 44.53 o 3 3 1 648.85 605.30 30.73 o 5 3 1 6353.91 6166.95 89.77 o 7 3 1 3462.64 3614.59 113.08 o 9 3 1 1359.82 1356.90 64.44 o 11 3 1 668.42 585.25 62.15 o 13 3 1 647.41 576.07 71.05 o 15 3 1 590.58 653.49 101.73 o 17 3 1 232.01 290.81 118.85 o -16 4 1 1192.21 1295.67 100.97 o -14 4 1 926.98 866.80 79.35 o -12 4 1 969.61 948.55 77.61 o -10 4 1 2693.26 2618.80 90.49 o -8 4 1 7122.23 7505.99 118.80 o -6 4 1 3631.67 3676.93 83.82 o -4 4 1 1758.61 1854.43 55.47 o -2 4 1 1779.11 1780.04 37.47 o 0 4 1 571.92 528.51 26.80 o 2 4 1 14304.21 14817.57 212.99 o 4 4 1 2342.75 2367.29 107.31 o 6 4 1 3489.32 3526.90 77.54 o 8 4 1 3119.77 3077.12 80.98 o 10 4 1 5621.00 5506.72 145.07 o 12 4 1 2178.62 2318.63 109.11 o 14 4 1 11.44 0.28 68.28 o 16 4 1 287.92 226.71 115.06 o -17 5 1 252.71 335.48 93.96 o -15 5 1 19.19 40.27 66.89 o -13 5 1 6.95 33.15 45.08 o -11 5 1 534.30 599.73 55.33 o -9 5 1 731.27 760.08 54.40 o -7 5 1 6531.50 6726.61 120.90 o -5 5 1 854.92 884.84 46.02 o -3 5 1 61.45 59.80 17.19 o -1 5 1 88.93 77.98 20.31 o 1 5 1 8091.79 8531.53 248.37 o 3 5 1 5511.62 5516.89 80.30 o 5 5 1 925.95 952.95 45.43 o 7 5 1 947.87 887.03 44.99 o 9 5 1 365.08 327.00 50.71 o 11 5 1 66.55 16.55 74.85 o 13 5 1 715.28 744.17 154.25 o 15 5 1 5.85 25.37 72.37 o -16 6 1 366.43 440.77 151.72 o -14 6 1 153.23 95.70 68.41 o -12 6 1 1760.46 1741.69 96.10 o -10 6 1 1259.84 1196.21 68.32 o -8 6 1 21938.27 21808.42 364.26 o -6 6 1 7689.78 7294.13 152.20 o -4 6 1 3477.11 3471.73 70.36 o -2 6 1 15.18 36.20 20.14 o 0 6 1 2298.29 2243.74 47.12 o 2 6 1 12450.35 12402.59 140.76 o 4 6 1 45803.00 48309.06 777.04 o 6 6 1 2325.95 2138.33 64.51 o 8 6 1 5003.15 4671.52 118.70 o 10 6 1 327.55 288.65 83.83 o 12 6 1 1560.68 1516.97 131.74 o 14 6 1 1874.49 1459.09 212.41 o 16 6 1 449.58 478.09 103.17 o -15 7 1 168.56 157.87 79.06 o -13 7 1 10.87 0.38 64.37 o -11 7 1 131.90 122.35 41.53 o -9 7 1 0.74 -17.12 34.12 o -7 7 1 122.11 106.72 34.22 o -5 7 1 2405.62 2661.98 64.65 o -3 7 1 1943.49 1948.64 49.10 o -1 7 1 187.96 147.26 24.07 o 1 7 1 2759.20 3250.47 58.49 o 3 7 1 6.37 8.84 19.57 o 5 7 1 1089.60 1167.54 37.90 o 7 7 1 152.40 145.82 56.41 o 9 7 1 3.38 14.29 65.01 o 11 7 1 755.74 656.96 102.68 o 13 7 1 211.92 268.77 91.03 o 15 7 1 12.10 -83.72 64.08 o -16 8 1 854.89 823.71 199.77 o -14 8 1 1733.62 1618.34 145.03 o -12 8 1 1309.41 1231.35 96.44 o -10 8 1 690.54 678.43 80.37 o -8 8 1 825.23 795.65 57.46 o -6 8 1 2705.34 2543.68 62.13 o -4 8 1 1584.16 1539.19 46.21 o -2 8 1 6902.31 6873.44 93.72 o 0 8 1 12.01 6.53 23.02 o 2 8 1 2611.05 2501.32 58.49 o 4 8 1 2277.70 2334.78 73.21 o 6 8 1 3524.79 3525.58 173.32 o 8 8 1 1463.36 1515.81 104.19 o 10 8 1 3428.35 3189.85 175.58 o 12 8 1 1836.24 1901.52 149.69 o 14 8 1 143.14 126.15 82.80 o -15 9 1 154.21 227.02 87.87 o -13 9 1 381.11 391.05 70.66 o -11 9 1 61.49 -11.14 58.65 o -9 9 1 670.73 727.24 81.28 o -7 9 1 196.83 206.33 29.92 o -5 9 1 1010.93 1055.21 52.71 o -3 9 1 387.07 355.35 32.17 o -1 9 1 3031.73 2981.02 66.79 o 1 9 1 4516.74 4655.10 78.65 o 3 9 1 176.80 130.44 31.66 o 5 9 1 60.69 88.44 58.75 o 7 9 1 39.77 89.59 58.93 o 9 9 1 1554.23 1611.42 109.79 o 11 9 1 335.47 338.07 89.19 o 13 9 1 433.35 360.74 89.72 o 15 9 1 169.45 175.49 89.91 o -14 10 1 125.41 166.20 79.51 o -12 10 1 32.58 17.59 55.29 o -10 10 1 344.10 400.24 71.38 o -8 10 1 643.55 727.70 83.71 o -6 10 1 379.56 460.18 45.13 o -4 10 1 1167.19 1379.32 77.98 o -2 10 1 2305.40 2362.53 65.52 o 0 10 1 5004.40 5176.67 90.75 o 2 10 1 674.42 661.84 47.17 o 4 10 1 271.82 272.68 50.91 o 6 10 1 124.70 175.27 64.73 o 8 10 1 553.99 600.01 127.12 o 10 10 1 430.64 411.92 93.56 o 12 10 1 333.47 281.05 91.03 o 14 10 1 288.10 282.38 93.96 o -13 11 1 40.86 25.40 57.03 o -11 11 1 397.50 490.03 75.72 o -9 11 1 240.39 257.37 68.68 o -7 11 1 898.82 899.02 88.19 o -5 11 1 378.87 491.47 60.26 o -3 11 1 7955.82 8325.85 136.33 o -1 11 1 5216.58 5658.72 101.32 o 1 11 1 361.59 456.39 47.63 o 3 11 1 1729.28 1584.25 82.36 o 5 11 1 1077.02 1058.79 72.72 o 7 11 1 439.13 429.02 72.36 o 9 11 1 4.80 8.52 54.99 o 11 11 1 880.71 1007.20 123.80 o 13 11 1 902.19 978.41 128.52 o -12 12 1 0.52 -19.14 59.04 o -10 12 1 85.81 95.52 61.35 o -8 12 1 24.49 0.90 50.58 o -6 12 1 5.70 -8.05 53.84 o -4 12 1 3.45 0.95 45.55 o -2 12 1 2233.17 2339.49 81.85 o 0 12 1 11.24 -35.12 38.84 o 2 12 1 36.87 85.41 47.87 o 4 12 1 106.49 66.21 45.60 o 6 12 1 202.42 185.27 49.98 o 8 12 1 38.89 22.59 55.71 o 10 12 1 9.96 -31.69 54.66 o 12 12 1 167.83 183.87 86.52 o -11 13 1 654.98 742.48 128.38 o -9 13 1 637.70 802.20 90.54 o -7 13 1 620.48 651.78 81.38 o -5 13 1 39.14 51.76 53.56 o -3 13 1 4265.87 4564.39 161.17 o -1 13 1 3445.43 3755.97 145.06 o 1 13 1 183.16 234.31 54.19 o 3 13 1 692.28 665.67 65.69 o 5 13 1 1251.66 1189.87 81.40 o 7 13 1 955.68 1151.23 98.84 o 9 13 1 118.11 253.44 66.60 o 11 13 1 838.26 715.35 111.59 o -10 14 1 0.56 36.49 58.92 o -8 14 1 141.18 116.33 63.23 o -6 14 1 1.03 17.15 52.72 o -4 14 1 312.06 247.60 63.12 o -2 14 1 1583.56 1501.31 102.49 o 0 14 1 680.89 608.59 95.65 o 2 14 1 48.93 42.15 47.10 o 4 14 1 191.95 204.37 52.72 o 6 14 1 4.64 42.87 45.38 o 8 14 1 614.23 587.42 88.57 o 10 14 1 21.54 1.54 61.03 o -9 15 1 714.19 776.95 92.92 o -7 15 1 452.90 529.91 106.11 o -5 15 1 495.90 516.53 95.35 o -3 15 1 452.76 503.16 74.92 o -1 15 1 1092.73 1238.06 122.47 o 1 15 1 677.15 711.34 107.24 o 3 15 1 592.11 733.11 95.42 o 5 15 1 655.55 672.43 71.20 o 7 15 1 562.39 568.92 82.32 o 9 15 1 466.73 490.88 94.10 o -8 16 1 245.16 247.98 98.94 o -6 16 1 143.46 228.39 89.97 o -4 16 1 164.27 227.59 98.62 o -2 16 1 243.97 289.35 88.39 o 0 16 1 29.23 14.86 71.26 o 2 16 1 207.78 101.81 75.04 o 4 16 1 526.61 538.16 83.73 o 6 16 1 398.91 338.56 74.52 o -5 17 1 152.39 228.76 85.06 o -3 17 1 34.96 2.53 106.21 o -1 17 1 4.13 -22.69 68.68 o 1 17 1 94.51 83.56 80.23 o 3 17 1 921.26 971.77 125.11 o 5 17 1 520.80 524.77 135.29 o -18 0 2 923.82 1320.00 184.60 o -16 0 2 171.13 399.54 116.32 o -14 0 2 7.47 -25.29 65.75 o -12 0 2 309.91 305.28 64.81 o -10 0 2 27.67 -11.76 40.09 o -8 0 2 5599.40 5047.72 138.24 o -6 0 2 13226.72 13304.05 287.36 o -4 0 2 288445.47 260575.48 1017.58 o -2 0 2 256.49 371.73 53.10 o 0 0 2 24168.69 26951.36 318.62 o 2 0 2 18.28 98.62 48.05 o 4 0 2 16534.96 16334.52 215.19 o 6 0 2 9777.17 11423.47 206.05 o 8 0 2 1463.33 1334.68 87.85 o 10 0 2 4011.33 4381.17 160.90 o 12 0 2 3366.08 3290.28 158.06 o 14 0 2 1222.73 1201.15 149.20 o 16 0 2 274.70 374.25 113.79 o -17 1 2 28.99 -26.80 53.55 o -15 1 2 0.27 -27.22 45.36 o -13 1 2 87.66 29.74 45.06 o -11 1 2 675.53 628.28 60.93 o -9 1 2 658.24 594.53 40.47 o -7 1 2 2353.90 2419.77 57.53 o -5 1 2 1467.28 1558.97 38.07 o -3 1 2 45494.00 44459.61 1261.39 o -1 1 2 14052.22 13488.04 377.82 o 1 1 2 41.06 63.83 25.51 o 3 1 2 1851.65 1860.01 58.33 o 5 1 2 26.11 69.23 25.47 o 7 1 2 264.54 200.38 35.98 o 9 1 2 65.67 66.54 36.67 o 11 1 2 73.07 83.62 42.62 o 13 1 2 73.33 87.23 50.81 o 15 1 2 4.99 15.17 65.75 o -18 2 2 349.71 402.32 84.04 o -16 2 2 358.46 389.72 80.40 o -14 2 2 480.20 550.22 70.08 o -12 2 2 2895.90 2793.04 114.73 o -10 2 2 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