#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/71/2017139.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_2017139_Fobs loop_ _publ_author_name 'Corsini, Maddalena' 'Zanello, Piero' 'Cini, Renzo' 'Tamasi, Gabriella' _publ_section_title ; X-ray structure and density functional theory studies of an unexpected product: trans-bis{2-[(2-cyanoethyl)iminomethyl]phenolato}copper(II) ; _journal_coeditor_code SK3303 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m219 _journal_page_last m223 _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 108.290 _cell_angle_gamma 90.000 _cell_length_a 20.6550 _cell_length_b 5.4000 _cell_length_c 17.6530 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file sk3303Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\CINI\M125B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.73 _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 36165.69 30257.22 69.57 o 4 0 0 7502.18 6503.88 46.35 o 6 0 0 59373.23 52389.09 151.85 o 8 0 0 21638.58 19920.85 109.15 o 10 0 0 3294.24 2853.97 50.62 o 12 0 0 4916.35 4066.36 65.37 o 14 0 0 3628.59 3338.90 68.55 o 16 0 0 1688.60 1803.10 59.62 o 18 0 0 925.15 914.24 53.05 o 20 0 0 1181.19 1203.87 60.90 o 22 0 0 823.79 937.11 59.01 o 1 1 0 62.94 81.03 6.31 o 3 1 0 1883.69 2230.42 348.61 o 5 1 0 583.91 567.61 19.69 o 7 1 0 56.14 40.70 13.82 o 9 1 0 697.02 627.50 22.06 o 11 1 0 106.64 126.35 18.34 o 13 1 0 64.05 64.81 21.85 o 15 1 0 1022.15 988.17 33.66 o 17 1 0 377.23 422.96 28.85 o 19 1 0 0.00 -26.97 26.97 o 21 1 0 0.63 48.72 28.61 o 23 1 0 1.82 3.60 30.14 o 0 2 0 1268.52 1218.76 26.46 o 2 2 0 4741.74 5007.47 48.25 o 4 2 0 4296.00 4511.17 47.37 o 6 2 0 537.80 457.25 20.37 o 8 2 0 2264.98 2250.81 43.31 o 10 2 0 3703.94 3278.94 58.06 o 12 2 0 780.96 619.73 36.54 o 14 2 0 10.36 -6.16 28.62 o 16 2 0 231.33 255.26 33.56 o 18 2 0 1171.67 1114.27 57.32 o 20 2 0 416.85 430.25 45.68 o 22 2 0 108.38 117.14 42.57 o 1 3 0 80.82 107.21 12.08 o 3 3 0 728.93 845.15 28.49 o 5 3 0 635.08 729.23 27.54 o 7 3 0 81.29 94.00 18.07 o 9 3 0 544.02 649.71 31.87 o 11 3 0 3.51 25.85 24.16 o 13 3 0 52.42 51.29 26.05 o 15 3 0 73.85 46.76 29.91 o 17 3 0 113.02 145.29 34.72 o 19 3 0 0.71 12.32 35.19 o 0 4 0 1296.23 1114.14 38.78 o 2 4 0 3264.91 2997.23 57.79 o 4 4 0 2800.50 2673.62 56.17 o 6 4 0 988.19 924.86 35.32 o 8 4 0 1702.25 1673.58 49.40 o 10 4 0 2355.71 2415.25 63.34 o 12 4 0 2855.58 2933.28 72.21 o 14 4 0 1470.66 1370.88 58.67 o 16 4 0 438.18 464.77 40.94 o 18 4 0 549.80 484.53 47.84 o 1 5 0 337.17 301.84 22.78 o 3 5 0 8.29 -7.51 21.59 o 5 5 0 210.86 186.23 27.54 o 7 5 0 62.87 57.86 20.10 o 9 5 0 0.17 -6.16 20.23 o 11 5 0 45.94 36.47 22.74 o 13 5 0 1.17 26.66 19.76 o 0 6 0 152.66 117.88 29.98 o 2 6 0 16.02 27.34 24.70 o 4 6 0 114.31 120.18 26.73 o 6 6 0 475.52 436.61 40.94 o 8 6 0 172.77 140.49 31.33 o -23 1 1 614.29 696.00 72.78 o -21 1 1 959.47 983.91 57.89 o -19 1 1 613.92 647.69 33.98 o -17 1 1 1251.51 1322.47 39.86 o -15 1 1 2597.11 2456.42 44.97 o -13 1 1 4602.21 4302.57 290.31 o -11 1 1 3269.47 2894.84 131.89 o -9 1 1 3764.38 2912.33 180.58 o -7 1 1 8175.40 6839.71 494.07 o -5 1 1 741.61 663.31 17.64 o -3 1 1 514.05 638.05 114.13 o -1 1 1 3730.97 3860.93 105.72 o 1 1 1 29384.99 30675.73 1206.35 o 3 1 1 5231.57 4803.71 42.70 o 5 1 1 22.35 19.69 13.79 o 7 1 1 15242.20 13586.72 228.86 o 9 1 1 17644.20 16441.70 684.16 o 11 1 1 2833.52 2457.92 118.83 o 13 1 1 3875.96 3466.61 210.25 o 15 1 1 2516.68 2448.05 92.74 o 17 1 1 158.14 234.53 25.82 o 19 1 1 725.98 773.39 36.35 o 21 1 1 840.55 800.99 40.99 o -22 2 1 0.90 -7.24 38.84 o -20 2 1 205.00 231.23 41.75 o -18 2 1 57.90 33.97 36.34 o -16 2 1 14.75 28.76 29.37 o -14 2 1 645.36 504.42 41.48 o -12 2 1 4.04 -26.39 26.39 o -10 2 1 17.17 16.78 21.86 o -8 2 1 0.00 5.01 18.34 o -6 2 1 982.03 1165.84 27.34 o -4 2 1 69.76 68.75 13.26 o -2 2 1 417.73 543.40 19.69 o 0 2 1 890.08 853.79 16.96 o 2 2 1 2453.98 2834.95 37.29 o 4 2 1 8.58 27.20 12.93 o 6 2 1 1148.74 1497.36 34.85 o 8 2 1 32.33 36.88 18.00 o 10 2 1 85.82 105.84 24.16 o 12 2 1 4.51 -5.55 23.75 o 14 2 1 778.08 741.34 43.58 o 16 2 1 0.37 6.23 30.52 o 18 2 1 379.10 411.51 44.46 o 20 2 1 1.44 26.87 34.72 o -19 3 1 574.32 568.71 48.93 o -17 3 1 805.44 633.74 49.94 o -15 3 1 585.93 597.47 42.63 o -13 3 1 291.80 249.03 34.38 o -11 3 1 5670.19 5880.29 88.45 o -9 3 1 8386.80 9660.07 96.70 o -7 3 1 513.96 523.84 25.51 o -5 3 1 4014.73 4028.33 56.84 o -3 3 1 11377.08 12114.84 94.40 o -1 3 1 5161.74 5247.81 70.61 o 1 3 1 8434.22 8202.66 213.84 o 3 3 1 6403.34 6837.23 71.66 o 5 3 1 2770.46 2789.68 48.52 o 7 3 1 2090.09 2153.03 46.49 o 9 3 1 3854.42 4303.28 72.00 o 11 3 1 3761.02 3769.29 74.30 o 13 3 1 265.24 243.89 31.94 o 15 3 1 348.75 321.51 34.38 o 17 3 1 1507.18 1451.48 64.22 o 19 3 1 589.59 440.20 51.29 o -18 4 1 39.86 61.04 36.68 o -16 4 1 12.08 -1.29 31.13 o -14 4 1 27.94 3.59 25.99 o -12 4 1 23.17 54.61 20.78 o -10 4 1 238.42 285.17 28.90 o -8 4 1 601.18 570.47 33.63 o -6 4 1 0.29 -5.21 16.78 o -4 4 1 9.77 -19.62 19.62 o -2 4 1 153.65 147.59 23.55 o 0 4 1 48.76 29.53 13.28 o 2 4 1 38.83 70.31 18.20 o 4 4 1 0.35 -20.98 20.98 o 6 4 1 53.31 75.66 20.03 o 8 4 1 155.47 198.48 25.38 o 10 4 1 20.18 -25.99 27.27 o 12 4 1 483.44 448.32 38.64 o 14 4 1 26.04 47.10 27.07 o 16 4 1 65.50 96.97 29.17 o -13 5 1 93.18 91.49 25.65 o -11 5 1 828.36 847.04 45.14 o -9 5 1 717.14 752.17 40.33 o -7 5 1 387.98 342.35 31.20 o -5 5 1 996.60 995.44 43.11 o -3 5 1 1674.11 1586.55 54.14 o -1 5 1 1749.16 1629.90 38.93 o 1 5 1 1272.09 1155.89 33.08 o 3 5 1 276.51 175.74 27.41 o 5 5 1 163.46 159.97 23.41 o 7 5 1 429.36 380.31 32.21 o 9 5 1 189.67 165.39 25.72 o 11 5 1 62.69 59.48 25.38 o 13 5 1 117.24 186.64 27.20 o -8 6 1 25.30 55.83 24.77 o -6 6 1 68.58 79.31 27.20 o -4 6 1 60.95 16.51 23.89 o -2 6 1 369.84 363.39 34.51 o 0 6 1 13.92 20.35 38.03 o 2 6 1 112.62 98.80 27.07 o 4 6 1 178.44 104.28 29.17 o 6 6 1 70.43 44.46 30.45 o -22 0 2 1210.20 1265.05 65.03 o -20 0 2 1682.34 1784.02 66.39 o -18 0 2 481.11 493.26 43.85 o -16 0 2 2154.71 2282.75 61.45 o -14 0 2 2908.10 2512.29 59.14 o -12 0 2 2602.27 2278.49 50.08 o -10 0 2 22825.16 23025.13 123.16 o -8 0 2 29573.83 27585.36 117.27 o -6 0 2 17759.02 16033.00 77.89 o -4 0 2 31216.21 28894.93 86.89 o -2 0 2 43011.35 37503.73 82.49 o 0 0 2 40416.07 37629.32 77.75 o 2 0 2 2717.71 2686.07 28.96 o 4 0 2 1307.88 1415.34 29.84 o 6 0 2 11256.69 10285.21 77.48 o 8 0 2 19366.99 18139.81 114.03 o 10 0 2 4695.06 4177.07 63.07 o 12 0 2 2082.29 1879.70 52.31 o 14 0 2 2360.96 2280.05 61.92 o 16 0 2 3081.32 3184.54 77.15 o 18 0 2 1800.34 1840.79 67.06 o 20 0 2 1254.82 1112.04 64.56 o 22 0 2 920.64 1101.89 66.32 o -23 1 2 143.51 181.55 32.97 o -21 1 2 174.84 108.02 31.94 o -19 1 2 129.59 65.14 40.84 o -17 1 2 357.68 319.27 30.38 o -15 1 2 490.77 480.07 35.80 o -13 1 2 44.10 83.05 20.75 o -11 1 2 1.72 7.07 16.59 o -9 1 2 6814.89 6631.43 58.47 o -7 1 2 1227.26 1142.48 37.25 o -5 1 2 1270.87 1311.68 102.89 o -3 1 2 11.83 25.86 10.28 o -1 1 2 631.24 683.99 15.86 o 1 1 2 6340.37 7096.92 315.57 o 3 1 2 7115.82 6883.85 53.12 o 5 1 2 1245.61 1184.58 33.26 o 7 1 2 1929.14 1932.91 53.53 o 9 1 2 2039.30 2170.28 41.08 o 11 1 2 1008.82 964.78 49.94 o 13 1 2 21.39 17.14 22.81 o 15 1 2 572.43 600.76 29.96 o 17 1 2 52.48 34.22 25.43 o 19 1 2 0.58 -10.08 65.17 o 21 1 2 66.85 53.72 30.59 o -22 2 2 374.09 327.33 50.14 o -20 2 2 1454.13 1211.52 65.64 o -18 2 2 265.82 274.81 41.21 o -16 2 2 48.81 41.01 32.62 o -14 2 2 2704.07 2360.64 65.03 o -12 2 2 4811.06 3794.60 75.39 o -10 2 2 2460.10 2171.57 51.16 o -8 2 2 5328.88 6530.48 73.83 o -6 2 2 2901.83 3256.61 44.80 o -4 2 2 197.83 157.27 15.29 o -2 2 2 7535.92 8660.97 65.71 o 0 2 2 10028.17 10269.16 139.03 o 2 2 2 6525.99 6827.62 59.35 o 4 2 2 1895.12 1848.44 36.61 o 6 2 2 237.96 411.03 23.14 o 8 2 2 1073.76 1024.54 34.92 o 10 2 2 4132.19 3833.64 66.05 o 12 2 2 433.85 450.62 33.36 o 14 2 2 188.79 185.83 33.23 o 16 2 2 1277.80 1144.79 56.51 o 18 2 2 579.99 479.99 49.81 o 20 2 2 115.50 114.70 41.01 o -21 3 2 21.03 17.73 40.20 o -19 3 2 16.38 43.58 37.56 o -17 3 2 191.55 140.49 37.49 o -15 3 2 63.00 10.56 31.94 o -13 3 2 1298.20 1056.42 52.51 o -11 3 2 1588.72 2256.09 57.11 o -9 3 2 23.24 61.31 19.22 o -7 3 2 694.79 891.64 30.05 o -5 3 2 5674.98 6746.21 73.69 o -3 3 2 291.08 370.03 22.94 o -1 3 2 457.50 507.24 17.56 o 1 3 2 21.67 28.45 11.35 o 3 3 2 841.64 887.03 29.44 o 5 3 2 1105.97 1166.99 35.26 o 7 3 2 209.92 240.10 22.87 o 9 3 2 122.42 121.88 23.96 o 11 3 2 41.15 -14.55 27.41 o 13 3 2 14.93 -14.28 26.53 o 15 3 2 48.52 44.60 29.57 o 17 3 2 88.16 83.37 37.29 o 19 3 2 17.46 35.87 34.58 o -18 4 2 722.10 657.36 52.51 o -16 4 2 693.66 640.78 47.91 o -14 4 2 407.09 518.84 35.05 o -12 4 2 618.98 735.45 36.41 o -10 4 2 1121.71 1317.63 45.14 o -8 4 2 1983.18 2196.20 55.69 o -6 4 2 1004.76 912.14 36.88 o -4 4 2 1871.64 1908.40 47.57 o -2 4 2 5398.91 5333.91 78.50 o 0 4 2 1085.03 1040.40 52.85 o 2 4 2 2397.52 2183.14 51.02 o 4 4 2 7483.04 7112.92 92.71 o 6 4 2 1713.42 1796.40 49.67 o 8 4 2 1804.99 1598.12 52.45 o 10 4 2 4741.20 4662.48 89.12 o 12 4 2 1492.93 1501.96 58.33 o 14 4 2 84.78 117.95 27.88 o 16 4 2 188.32 171.88 35.66 o -15 5 2 7.37 5.96 23.14 o -13 5 2 3.33 4.13 19.83 o -11 5 2 62.75 87.16 28.62 o -9 5 2 2.30 15.77 22.81 o -7 5 2 146.49 190.22 24.23 o -5 5 2 295.49 281.58 29.37 o -3 5 2 111.66 120.32 26.53 o -1 5 2 1.52 -22.38 38.54 o 1 5 2 354.45 333.25 21.63 o 3 5 2 213.53 234.95 24.77 o 5 5 2 69.40 28.35 21.59 o 7 5 2 8.91 19.02 19.29 o 9 5 2 3.56 1.29 19.69 o 11 5 2 0.01 10.76 20.98 o 13 5 2 6.18 0.00 24.63 o -8 6 2 110.38 147.32 26.19 o -6 6 2 16.85 16.99 26.19 o -4 6 2 83.32 89.66 25.24 o -2 6 2 209.36 176.55 31.74 o 0 6 2 650.23 516.66 34.34 o 2 6 2 486.05 482.90 37.63 o 4 6 2 200.59 130.61 31.40 o 6 6 2 607.01 552.60 41.35 o -23 1 3 547.90 667.79 39.78 o -21 1 3 861.79 924.12 41.43 o -19 1 3 1160.28 1153.83 48.62 o -17 1 3 1334.40 1311.63 39.76 o -15 1 3 810.71 784.12 52.21 o -13 1 3 3557.71 3096.37 44.09 o -11 1 3 5117.70 4284.36 44.21 o -9 1 3 1495.80 1192.09 92.61 o -7 1 3 11523.67 10785.02 657.73 o -5 1 3 7150.91 7017.65 779.67 o -3 1 3 24.39 51.72 20.37 o -1 1 3 39012.03 41787.78 912.86 o 1 1 3 46845.07 49354.13 2370.52 o 3 1 3 8315.57 8301.59 669.95 o 5 1 3 8304.70 7620.17 435.36 o 7 1 3 8511.70 8082.05 109.80 o 9 1 3 8247.14 7909.05 203.32 o 11 1 3 3065.63 2476.79 151.41 o 13 1 3 403.88 419.68 25.60 o 15 1 3 120.59 156.37 26.41 o 17 1 3 446.01 452.63 31.44 o 19 1 3 841.63 917.47 40.07 o 21 1 3 239.82 308.51 34.23 o -22 2 3 58.32 7.04 45.68 o -20 2 3 146.71 64.83 44.46 o -18 2 3 625.41 568.30 49.40 o -16 2 3 880.23 717.65 49.47 o -14 2 3 494.16 443.11 40.13 o -12 2 3 686.63 687.47 40.33 o -10 2 3 234.29 252.35 27.81 o -8 2 3 1650.98 2436.16 46.90 o -6 2 3 114.39 116.26 16.71 o -4 2 3 2430.96 3172.97 43.72 o -2 2 3 1218.34 1526.32 30.45 o 0 2 3 326.17 302.48 27.00 o 2 2 3 613.14 701.14 24.23 o 4 2 3 0.19 21.59 15.16 o 6 2 3 8.36 -5.01 17.32 o 8 2 3 1370.23 1427.12 42.36 o 10 2 3 0.16 22.33 24.50 o 12 2 3 97.79 84.39 28.69 o 14 2 3 34.26 50.69 29.44 o 16 2 3 40.07 41.14 33.02 o 18 2 3 174.42 146.44 39.79 o 20 2 3 10.48 27.07 36.47 o -21 3 3 501.32 347.90 54.41 o -19 3 3 1573.32 1585.27 71.46 o -17 3 3 148.63 88.85 39.11 o -15 3 3 384.19 317.17 41.41 o -13 3 3 3664.71 3586.57 79.24 o -11 3 3 3770.02 5314.29 81.27 o -9 3 3 2437.54 3049.60 56.51 o -7 3 3 1082.76 1337.59 35.73 o -5 3 3 3828.75 4337.79 61.24 o -3 3 3 6475.32 6550.17 73.69 o -1 3 3 3340.34 3379.17 38.13 o 1 3 3 4227.82 4223.97 69.60 o 3 3 3 2380.94 2212.44 45.61 o 5 3 3 1786.08 1811.22 43.51 o 7 3 3 2513.31 2439.34 55.63 o 9 3 3 2234.90 2217.65 58.94 o 11 3 3 2877.91 2732.43 68.28 o 13 3 3 853.95 846.03 46.08 o 15 3 3 262.35 238.47 37.69 o 17 3 3 1295.89 1212.13 62.05 o 19 3 3 496.53 479.38 49.81 o -18 4 3 186.96 174.93 43.72 o -16 4 3 9.46 45.34 33.56 o -14 4 3 82.03 117.75 24.77 o -12 4 3 181.90 243.82 27.27 o -10 4 3 8.13 16.99 20.98 o -8 4 3 569.88 664.26 32.89 o -6 4 3 309.85 276.91 26.66 o -4 4 3 192.54 207.55 21.93 o -2 4 3 13.56 18.20 20.23 o 0 4 3 66.14 85.74 14.75 o 2 4 3 130.01 84.86 23.48 o 4 4 3 6.65 3.52 22.26 o 6 4 3 17.62 -2.77 20.64 o 8 4 3 58.91 18.07 24.90 o 10 4 3 105.35 137.64 30.52 o 12 4 3 27.73 17.80 28.15 o 14 4 3 5.20 22.13 26.12 o 16 4 3 21.34 -12.93 31.13 o -15 5 3 263.56 271.16 34.72 o -13 5 3 237.18 279.48 33.90 o -11 5 3 1158.57 1326.02 54.20 o -9 5 3 1536.00 1631.82 56.64 o -7 5 3 449.65 490.07 35.05 o -5 5 3 442.67 424.37 33.29 o -3 5 3 1210.40 1088.29 48.79 o -1 5 3 924.05 830.99 47.07 o 1 5 3 57.52 56.84 16.78 o 3 5 3 17.19 31.26 19.83 o 5 5 3 576.73 508.96 36.20 o 7 5 3 519.48 478.16 35.87 o 9 5 3 60.58 62.05 23.28 o 11 5 3 240.50 203.69 33.16 o 13 5 3 591.98 531.29 44.46 o -8 6 3 25.68 53.12 24.77 o -6 6 3 68.65 69.70 24.90 o -4 6 3 276.20 291.46 34.65 o -2 6 3 14.28 44.12 28.56 o 0 6 3 3.56 18.06 18.49 o 2 6 3 10.24 -4.20 26.46 o 4 6 3 16.59 4.26 24.02 o 6 6 3 85.98 103.06 27.41 o -24 0 4 177.20 172.29 45.61 o -22 0 4 1286.66 1194.33 64.15 o -20 0 4 1012.71 997.41 55.63 o -18 0 4 218.91 265.41 39.25 o -16 0 4 476.55 459.28 40.47 o -14 0 4 3504.52 3277.52 62.66 o -12 0 4 8687.96 9051.09 87.03 o -10 0 4 12869.94 12209.58 91.49 o -8 0 4 1940.48 1434.97 33.70 o -6 0 4 140.95 185.96 23.14 o -4 0 4 13596.77 12130.27 68.42 o -2 0 4 27.26 27.14 16.92 o 0 0 4 541.64 679.87 16.00 o 2 0 4 25272.82 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