#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017826.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017826_Fobs loop_ _publ_author_name 'Bon, Vladimir V.' _publ_section_title ; The first square-planar copper(II) 1:2 complex with differently coordinated 2-hydroxybenzaldehyde 4-allylthiosemicarbazone ligands ; _journal_coeditor_code GD3359 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m300 _journal_page_last m302 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.458 _cell_angle_gamma 90.000 _cell_length_a 25.7630 _cell_length_b 8.5526 _cell_length_c 24.4960 _exptl_crystal_F_000 2279.46 _reflns_d_resolution_high 0.7951 _cod_data_source_file gd3359Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 105 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 585.29 _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' 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 8 0 -30 3390.77 3352.91 377.44 o 10 0 -30 1827.29 2447.35 422.38 o 12 0 -30 147.47 379.70 237.67 o 14 0 -30 2183.23 2331.02 327.38 o 16 0 -30 1169.34 721.87 240.34 o 18 0 -30 1377.20 1090.36 271.88 o 20 0 -30 1525.70 1814.40 323.76 o 9 1 -30 868.09 799.36 233.98 o 11 1 -30 720.25 374.02 286.29 o 13 1 -30 1009.32 1105.61 191.29 o 15 1 -30 209.10 304.66 159.34 o 17 1 -30 667.26 467.58 172.91 o 19 1 -30 1500.43 1439.57 203.22 o 12 2 -30 1025.60 1138.53 218.08 o 14 2 -30 3775.06 3549.29 289.52 o 16 2 -30 71.04 185.30 150.33 o 5 1 -29 3633.00 3925.09 313.55 o 7 1 -29 2098.15 2335.41 261.68 o 9 1 -29 325.37 241.99 161.49 o 11 1 -29 604.09 461.49 166.27 o 13 1 -29 734.52 971.66 180.93 o 15 1 -29 31.06 64.54 141.11 o 17 1 -29 621.32 440.15 159.72 o 19 1 -29 1515.51 1469.58 230.54 o 21 1 -29 3994.55 4128.14 246.48 o 23 1 -29 191.02 528.44 375.86 o 6 2 -29 1236.63 1340.88 229.41 o 8 2 -29 747.48 685.62 194.52 o 10 2 -29 271.22 261.09 192.29 o 12 2 -29 1812.72 1925.34 215.93 o 14 2 -29 367.38 405.24 160.72 o 16 2 -29 597.60 379.75 168.22 o 18 2 -29 252.36 201.49 122.55 o 20 2 -29 29.13 177.57 124.05 o 9 3 -29 543.11 530.11 197.08 o 11 3 -29 1398.86 1386.12 227.04 o 13 3 -29 1549.97 1344.82 224.46 o 15 3 -29 2161.94 2470.54 254.78 o 17 3 -29 302.51 180.95 121.48 o 19 3 -29 1472.91 1224.53 237.46 o 2 0 -28 1885.85 2370.52 468.89 o 4 0 -28 8921.82 10014.22 721.95 o 6 0 -28 7189.65 8249.43 489.10 o 8 0 -28 1055.39 1197.38 262.25 o 10 0 -28 895.78 664.69 227.95 o 12 0 -28 7616.40 7154.52 459.18 o 14 0 -28 517.95 378.62 236.31 o 16 0 -28 1820.79 1693.96 271.20 o 18 0 -28 2092.68 2024.50 312.60 o 20 0 -28 24403.86 26641.41 820.99 o 22 0 -28 209.09 174.72 502.39 o 24 0 -28 2102.12 2146.46 222.69 o 3 1 -28 832.64 938.42 212.31 o 5 1 -28 4793.75 5290.61 401.45 o 7 1 -28 1550.75 1756.02 231.37 o 9 1 -28 416.95 381.81 150.91 o 11 1 -28 479.13 524.35 160.75 o 13 1 -28 293.03 54.77 138.38 o 15 1 -28 248.96 133.28 145.76 o 17 1 -28 304.34 -42.54 134.23 o 19 1 -28 2224.97 2481.56 185.84 o 21 1 -28 3533.66 3749.48 209.77 o 23 1 -28 1186.45 1292.56 158.25 o 4 2 -28 125.82 40.85 169.30 o 6 2 -28 2785.15 3070.19 283.58 o 8 2 -28 4672.29 5074.99 325.25 o 10 2 -28 149.86 158.52 151.48 o 12 2 -28 4494.10 4031.09 265.43 o 14 2 -28 294.00 213.39 162.75 o 16 2 -28 161.15 177.46 114.34 o 18 2 -28 4587.56 4931.20 228.03 o 20 2 -28 257.31 127.99 120.56 o 22 2 -28 1817.82 1779.74 167.32 o 5 3 -28 136.84 -124.51 210.26 o 7 3 -28 961.50 801.73 197.85 o 9 3 -28 1982.50 2247.91 250.10 o 11 3 -28 2179.95 2281.80 249.83 o 13 3 -28 2326.83 2701.31 202.42 o 15 3 -28 3222.26 3224.55 196.93 o 17 3 -28 902.49 892.23 139.35 o 19 3 -28 16.11 22.73 118.80 o 21 3 -28 162.11 133.89 123.77 o 8 4 -28 288.01 308.79 225.89 o 10 4 -28 7788.48 8341.97 410.37 o 12 4 -28 55.06 192.13 147.65 o 14 4 -28 4712.50 5297.95 263.72 o 16 4 -28 122.28 59.74 162.64 o 18 4 -28 650.94 540.53 138.01 o 1 1 -27 378.54 151.61 405.63 o 3 1 -27 6274.74 6247.45 450.14 o 5 1 -27 1666.62 1996.78 237.12 o 7 1 -27 2037.07 2566.60 417.89 o 9 1 -27 319.28 290.68 139.00 o 11 1 -27 623.92 743.36 182.09 o 13 1 -27 125.42 57.29 128.07 o 15 1 -27 512.53 472.17 149.07 o 17 1 -27 2060.96 2110.23 178.90 o 19 1 -27 7826.24 7942.41 345.46 o 21 1 -27 1023.82 1152.39 146.22 o 23 1 -27 1958.40 1920.90 167.94 o 25 1 -27 935.16 951.22 149.62 o 0 2 -27 598.28 461.06 202.21 o 2 2 -27 1015.42 1000.17 185.30 o 4 2 -27 2147.53 2131.46 308.08 o 6 2 -27 777.03 536.12 259.58 o 8 2 -27 86.65 40.73 155.89 o 10 2 -27 221.44 288.44 148.81 o 12 2 -27 636.59 709.74 162.21 o 14 2 -27 936.69 896.72 176.03 o 16 2 -27 1513.91 1468.85 150.21 o 18 2 -27 9.45 -121.77 121.77 o 20 2 -27 504.30 538.19 169.54 o 22 2 -27 780.18 662.28 139.40 o 24 2 -27 2617.90 2608.72 209.35 o 3 3 -27 381.66 215.90 307.01 o 5 3 -27 1385.15 1425.70 224.55 o 7 3 -27 2024.93 2330.49 254.58 o 9 3 -27 2188.56 2094.39 235.54 o 11 3 -27 325.51 313.87 137.84 o 13 3 -27 3686.02 3890.89 202.03 o 15 3 -27 1094.00 943.03 180.57 o 17 3 -27 381.94 342.95 120.15 o 19 3 -27 1634.75 1587.84 160.33 o 21 3 -27 785.63 666.82 136.27 o 23 3 -27 416.46 308.64 161.16 o 4 4 -27 12.62 -91.08 203.99 o 6 4 -27 19.73 17.47 197.30 o 8 4 -27 189.78 221.64 148.60 o 10 4 -27 1886.63 1746.39 200.79 o 12 4 -27 808.85 499.31 137.15 o 14 4 -27 1038.07 857.49 156.08 o 16 4 -27 163.93 290.03 123.04 o 18 4 -27 927.25 658.72 138.79 o 20 4 -27 58.02 -73.27 120.32 o 9 5 -27 827.04 695.90 334.92 o 11 5 -27 1636.29 1452.13 200.02 o 13 5 -27 2370.40 2388.90 238.15 o 15 5 -27 2089.51 1821.84 187.62 o -2 0 -26 145.37 409.35 327.48 o 0 0 -26 4899.44 4525.19 543.32 o 2 0 -26 1736.82 2404.01 416.79 o 4 0 -26 4030.32 3961.80 627.05 o 6 0 -26 1968.47 2512.59 298.59 o 8 0 -26 5404.32 6712.67 424.97 o 10 0 -26 141.67 -4.08 217.70 o 12 0 -26 1392.24 1386.99 392.60 o 14 0 -26 3613.19 3413.41 320.74 o 16 0 -26 2221.32 1856.42 375.86 o 18 0 -26 12818.11 15581.48 589.37 o 20 0 -26 4511.37 4394.76 289.52 o 22 0 -26 8672.27 8497.63 640.26 o 24 0 -26 669.44 482.47 160.68 o 26 0 -26 77.89 -34.22 145.30 o -3 1 -26 47.96 -6.80 179.17 o -1 1 -26 182.29 100.96 175.18 o 1 1 -26 1619.97 1547.65 225.51 o 3 1 -26 6636.65 7507.24 358.80 o 5 1 -26 2868.59 2769.34 250.39 o 7 1 -26 1627.17 1781.83 189.65 o 9 1 -26 1536.61 1514.28 179.74 o 11 1 -26 840.14 802.16 149.49 o 13 1 -26 408.54 405.55 145.70 o 15 1 -26 1514.24 1788.16 159.73 o 17 1 -26 2921.22 3155.79 182.07 o 19 1 -26 7482.99 7703.48 254.60 o 21 1 -26 3133.17 3504.53 192.13 o 23 1 -26 1962.19 2148.98 156.54 o 25 1 -26 884.92 531.98 121.98 o 27 1 -26 260.33 187.17 118.13 o -2 2 -26 242.61 176.38 621.47 o 0 2 -26 3712.76 4522.73 323.92 o 2 2 -26 231.45 354.24 158.33 o 4 2 -26 3439.56 3550.79 245.11 o 6 2 -26 4099.50 4386.70 298.53 o 8 2 -26 43.50 197.34 135.99 o 10 2 -26 2548.70 2518.77 208.75 o 12 2 -26 123.72 17.30 111.32 o 14 2 -26 539.45 473.57 113.35 o 16 2 -26 57.46 65.56 103.04 o 18 2 -26 169.08 115.02 108.23 o 20 2 -26 3623.86 4129.97 336.62 o 22 2 -26 336.21 113.37 118.89 o 24 2 -26 1818.98 2163.42 193.55 o 26 2 -26 5066.16 4951.66 262.66 o -1 3 -26 1591.47 1928.76 357.25 o 1 3 -26 222.86 43.68 170.09 o 3 3 -26 132.85 284.07 206.09 o 5 3 -26 1389.61 1066.00 198.77 o 7 3 -26 1578.25 1306.68 206.62 o 9 3 -26 1479.04 1515.08 175.83 o 11 3 -26 3162.32 3245.54 202.67 o 13 3 -26 4708.21 5069.76 260.45 o 15 3 -26 1225.07 1511.39 148.67 o 17 3 -26 122.81 4.12 106.44 o 19 3 -26 3459.93 3225.03 189.67 o 21 3 -26 425.40 541.30 129.69 o 23 3 -26 780.51 862.92 163.88 o 25 3 -26 389.90 203.32 144.36 o 2 4 -26 167.43 20.75 191.61 o 4 4 -26 239.93 249.33 202.16 o 6 4 -26 180.33 -60.78 146.04 o 8 4 -26 2742.89 2865.71 220.25 o 10 4 -26 323.69 266.35 125.26 o 12 4 -26 13376.05 14097.52 357.14 o 14 4 -26 451.23 520.53 135.96 o 16 4 -26 369.02 241.07 115.73 o 18 4 -26 1085.78 787.53 137.09 o 20 4 -26 149.08 79.98 119.37 o 22 4 -26 607.02 560.91 151.93 o 5 5 -26 141.32 -112.80 158.45 o 7 5 -26 560.05 540.69 230.43 o 9 5 -26 202.17 163.02 126.35 o 11 5 -26 2704.82 2660.72 200.65 o 13 5 -26 589.28 417.84 139.55 o 15 5 -26 2863.48 2941.37 208.66 o 17 5 -26 156.26 100.85 130.13 o 19 5 -26 84.91 180.84 153.52 o -5 1 -25 1236.61 1293.14 306.55 o -3 1 -25 1323.18 1364.95 221.03 o -1 1 -25 422.55 529.36 183.52 o 1 1 -25 3142.61 2936.24 298.11 o 3 1 -25 4173.49 4355.24 254.06 o 5 1 -25 5941.35 5704.84 277.95 o 7 1 -25 302.11 241.40 131.63 o 9 1 -25 1718.41 1805.50 311.00 o 11 1 -25 210.82 209.97 129.04 o 13 1 -25 3335.49 3436.95 194.85 o 15 1 -25 2012.93 2142.29 152.61 o 17 1 -25 3099.06 3225.67 280.43 o 19 1 -25 1747.67 2042.89 156.46 o 21 1 -25 2921.53 2967.02 164.20 o 23 1 -25 791.29 759.37 120.19 o 25 1 -25 517.01 484.63 118.13 o 27 1 -25 114.18 70.35 112.88 o -4 2 -25 120.71 194.40 234.23 o -2 2 -25 34.27 -95.78 168.03 o 0 2 -25 219.03 139.95 274.01 o 2 2 -25 1606.50 1652.09 211.09 o 4 2 -25 2051.37 1924.72 195.12 o 6 2 -25 1776.88 1706.39 207.44 o 8 2 -25 1243.88 942.10 158.98 o 10 2 -25 6739.35 7255.82 253.81 o 12 2 -25 1998.28 1925.13 143.29 o 14 2 -25 284.99 274.93 105.19 o 16 2 -25 3999.19 3846.98 189.77 o 18 2 -25 830.66 901.02 128.98 o 20 2 -25 4365.78 4330.41 208.11 o 22 2 -25 442.89 426.67 122.17 o 24 2 -25 244.44 270.53 126.32 o 26 2 -25 6136.48 6715.07 264.28 o -3 3 -25 1621.43 1198.28 349.81 o -1 3 -25 347.95 295.97 225.06 o 1 3 -25 84.83 -148.40 154.88 o 3 3 -25 1512.04 1661.70 203.04 o 5 3 -25 2322.11 2360.55 234.46 o 7 3 -25 2304.91 2422.19 278.24 o 9 3 -25 77.02 -4.04 122.06 o 11 3 -25 6479.37 6781.28 237.37 o 13 3 -25 827.17 930.72 125.81 o 15 3 -25 1994.89 1900.59 152.76 o 17 3 -25 234.86 185.01 106.17 o 19 3 -25 4981.49 4942.81 266.40 o 21 3 -25 1510.01 1391.04 191.67 o 23 3 -25 595.32 416.86 141.21 o 25 3 -25 2406.51 2228.93 226.65 o 0 4 -25 585.86 384.60 227.84 o 2 4 -25 302.99 313.93 209.18 o 4 4 -25 7.94 -141.37 141.37 o 6 4 -25 462.42 353.29 141.73 o 8 4 -25 160.75 215.27 118.41 o 10 4 -25 134.79 174.51 118.77 o 12 4 -25 246.63 229.79 115.57 o 14 4 -25 171.42 60.79 112.13 o 16 4 -25 141.02 104.78 108.62 o 18 4 -25 129.77 68.20 110.23 o 20 4 -25 31.70 72.10 116.75 o 22 4 -25 143.06 96.25 189.47 o 24 4 -25 645.51 514.78 177.45 o 3 5 -25 330.31 219.66 142.08 o 5 5 -25 934.67 882.92 163.29 o 7 5 -25 391.06 287.04 143.16 o 9 5 -25 680.80 432.30 152.01 o 11 5 -25 5154.17 5107.66 376.07 o 13 5 -25 441.44 514.33 133.25 o 15 5 -25 259.49 130.93 130.53 o 17 5 -25 50.52 32.42 121.69 o 19 5 -25 171.41 142.76 153.88 o 21 5 -25 385.29 152.19 160.05 o 8 6 -25 29.98 -140.34 140.34 o 10 6 -25 2161.30 2496.28 523.47 o 12 6 -25 251.28 122.85 150.98 o 14 6 -25 517.75 490.42 140.87 o 16 6 -25 312.98 97.01 136.37 o -6 0 -24 741.53 993.61 387.02 o -4 0 -24 1993.10 2616.73 323.12 o -2 0 -24 834.69 709.24 237.61 o 0 0 -24 2507.47 1903.91 279.10 o 2 0 -24 164.38 122.81 238.17 o 4 0 -24 11457.31 11513.12 1183.40 o 6 0 -24 7751.47 8575.55 428.53 o 8 0 -24 3148.77 3140.75 290.69 o 10 0 -24 1490.14 1391.02 236.83 o 12 0 -24 14857.59 13946.66 514.39 o 14 0 -24 358.50 235.42 123.81 o 16 0 -24 3232.64 3314.21 238.43 o 18 0 -24 10739.85 11250.12 349.56 o 20 0 -24 5241.42 5921.63 276.65 o 22 0 -24 8090.81 7777.30 304.85 o 24 0 -24 2031.71 1799.90 192.07 o 26 0 -24 2650.28 2694.77 252.61 o 28 0 -24 98.23 178.77 168.18 o -5 1 -24 356.91 609.41 194.09 o -3 1 -24 5238.89 5384.92 287.90 o -1 1 -24 1135.76 1245.83 238.39 o 1 1 -24 1912.03 2179.84 202.20 o 3 1 -24 1377.10 1501.15 174.50 o 5 1 -24 6335.99 6529.70 259.49 o 7 1 -24 3074.38 2934.86 235.80 o 9 1 -24 1236.65 1349.38 160.07 o 11 1 -24 1042.13 1011.44 126.01 o 13 1 -24 4960.62 5295.82 223.91 o 15 1 -24 3025.30 3061.77 164.66 o 17 1 -24 1108.20 1125.36 155.33 o 19 1 -24 3178.33 3260.24 192.93 o 21 1 -24 434.30 485.65 124.04 o 23 1 -24 1524.09 1516.98 125.49 o 25 1 -24 737.24 682.26 119.89 o 27 1 -24 364.23 322.12 117.66 o 29 1 -24 509.73 408.63 134.03 o -6 2 -24 2191.56 1909.06 416.79 o -4 2 -24 1692.71 1469.23 279.50 o -2 2 -24 3221.83 3577.81 289.20 o 0 2 -24 832.06 1128.07 171.49 o 2 2 -24 3630.80 4525.39 359.88 o 4 2 -24 7685.80 8174.58 304.80 o 6 2 -24 204.50 228.32 145.26 o 8 2 -24 4056.43 4509.48 236.86 o 10 2 -24 3183.84 3304.59 186.50 o 12 2 -24 9964.65 9996.57 258.21 o 14 2 -24 156.38 12.60 90.75 o 16 2 -24 219.62 105.04 98.36 o 18 2 -24 9915.74 10123.09 269.08 o 20 2 -24 2511.26 2730.19 171.13 o 22 2 -24 3098.26 3142.80 169.58 o 24 2 -24 3899.02 3766.66 202.00 o 26 2 -24 1259.95 1339.69 147.40 o 28 2 -24 1580.88 1488.92 206.87 o -5 3 -24 2843.69 2366.79 431.68 o -3 3 -24 176.38 77.10 293.99 o -1 3 -24 973.04 730.46 232.69 o 1 3 -24 332.54 307.80 165.12 o 3 3 -24 4841.42 4940.64 262.96 o 5 3 -24 123.05 191.85 123.52 o 7 3 -24 4611.34 3999.23 225.10 o 9 3 -24 3119.97 2940.56 183.60 o 11 3 -24 4244.87 4411.96 196.62 o 13 3 -24 765.35 856.58 120.43 o 15 3 -24 1544.47 1263.40 175.30 o 17 3 -24 1908.58 1941.38 151.37 o 19 3 -24 1795.91 1915.42 152.87 o 21 3 -24 1730.30 1872.85 154.87 o 23 3 -24 127.03 -113.14 119.38 o 25 3 -24 7754.58 7739.17 353.52 o 27 3 -24 935.60 825.58 161.49 o -2 4 -24 280.51 327.03 236.69 o 0 4 -24 2466.84 2084.19 351.67 o 2 4 -24 4495.98 4376.85 401.61 o 4 4 -24 101.06 11.01 115.79 o 6 4 -24 2632.21 2778.29 212.28 o 8 4 -24 284.66 332.22 119.36 o 10 4 -24 17033.29 16944.69 426.71 o 12 4 -24 974.71 992.84 142.12 o 14 4 -24 157.64 335.38 109.52 o 16 4 -24 1002.18 1209.92 137.20 o 18 4 -24 4406.41 4855.29 252.69 o 20 4 -24 386.68 334.58 135.59 o 22 4 -24 1112.47 1161.69 165.32 o 24 4 -24 2820.26 3013.27 249.17 o 1 5 -24 832.18 767.14 185.92 o 3 5 -24 28.43 -58.24 128.80 o 5 5 -24 503.48 284.30 137.35 o 7 5 -24 1073.76 1295.92 174.28 o 9 5 -24 2457.29 2280.28 177.60 o 11 5 -24 1525.88 1765.91 170.74 o 13 5 -24 2306.41 2414.19 186.27 o 15 5 -24 611.16 140.20 182.60 o 17 5 -24 201.38 120.30 128.39 o 19 5 -24 850.67 647.23 167.77 o 21 5 -24 105.27 229.27 153.53 o 23 5 -24 1145.25 1369.53 287.35 o 4 6 -24 3486.92 3172.37 237.48 o 6 6 -24 91.67 -38.80 132.96 o 8 6 -24 3368.61 2971.90 231.48 o 10 6 -24 412.89 310.89 146.24 o 12 6 -24 987.48 820.05 148.03 o 14 6 -24 5077.59 4752.66 277.94 o 16 6 -24 449.03 470.66 140.05 o 18 6 -24 339.39 432.76 164.60 o -7 1 -23 2858.23 3079.91 481.00 o -5 1 -23 2525.21 2379.29 249.57 o -3 1 -23 6540.40 6921.17 331.24 o -1 1 -23 717.41 792.35 156.62 o 1 1 -23 1044.33 1154.13 162.13 o 3 1 -23 3815.90 4326.74 345.91 o 5 1 -23 4303.33 4805.08 217.91 o 7 1 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