#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223190.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_2223190_Fobs loop_ _publ_author_name 'Wang, Yun' 'Zhu, Li-Li' 'Sun, Bai-Wang' _publ_section_title ; Bis{2-methoxy-6-[(3-pyridyl)methyliminomethyl]phenolato}copper(II) ; _journal_coeditor_code RZ2354 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1058 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.550 _cell_angle_gamma 90.000 _cell_length_a 11.4551 _cell_length_b 14.4142 _cell_length_c 7.5491 _exptl_crystal_F_000 566.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file rz2354Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.41 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1393.76 1180.47 9.79 o 3 0 0 2999.05 2882.61 48.08 o 4 0 0 2170.85 1918.66 167.54 o 5 0 0 2035.94 1885.25 31.97 o 6 0 0 719.92 631.06 11.05 o 7 0 0 513.38 433.17 8.96 o 8 0 0 266.36 242.94 5.83 o 9 0 0 1538.73 1553.02 37.39 o 10 0 0 149.91 145.55 5.08 o 11 0 0 163.98 153.04 5.87 o 12 0 0 467.81 443.25 19.14 o 13 0 0 34.20 58.55 10.56 o 14 0 0 42.65 51.22 10.36 o 2 1 0 8617.01 6407.82 72.00 o 3 1 0 381.59 402.49 6.98 o 4 1 0 978.16 1039.44 12.78 o 5 1 0 544.51 608.51 15.03 o 6 1 0 365.47 363.65 5.22 o 7 1 0 214.36 242.25 4.38 o 8 1 0 16.44 20.98 1.12 o 9 1 0 259.77 252.60 4.82 o 10 1 0 6.59 6.20 1.18 o 11 1 0 533.31 512.34 10.33 o 12 1 0 25.39 28.88 3.47 o 13 1 0 24.26 15.57 3.09 o 14 1 0 16.31 13.94 3.93 o 1 2 0 1174.15 1250.21 11.42 o 2 2 0 1790.56 1672.48 11.65 o 3 2 0 3337.06 3029.85 39.15 o 4 2 0 239.74 229.90 2.40 o 5 2 0 1563.10 1528.34 23.78 o 6 2 0 3671.39 3569.93 97.40 o 7 2 0 2295.97 2361.46 52.61 o 8 2 0 646.44 641.74 11.03 o 9 2 0 496.12 483.70 9.42 o 10 2 0 116.95 124.43 3.79 o 11 2 0 2.28 3.32 1.19 o 12 2 0 632.84 604.64 20.14 o 13 2 0 323.04 301.95 12.69 o 14 2 0 111.45 97.90 8.99 o 1 3 0 12795.23 9913.04 126.87 o 2 3 0 143.10 134.87 1.38 o 3 3 0 1.29 3.07 0.46 o 4 3 0 52.27 66.12 0.98 o 5 3 0 283.24 341.44 5.41 o 6 3 0 11.28 13.67 0.93 o 7 3 0 10.87 11.68 0.85 o 8 3 0 12.56 11.93 0.96 o 9 3 0 176.62 166.35 3.84 o 10 3 0 27.44 30.46 1.58 o 11 3 0 520.89 507.95 10.09 o 12 3 0 58.50 64.57 5.04 o 13 3 0 0.01 -2.20 2.20 o 14 3 0 28.81 18.19 4.33 o 0 4 0 63.80 88.43 1.33 o 1 4 0 965.96 1053.26 27.00 o 2 4 0 1323.37 1205.25 33.90 o 3 4 0 4207.01 3997.20 51.13 o 4 4 0 588.31 505.48 10.08 o 5 4 0 688.51 612.39 7.23 o 6 4 0 2447.52 2558.47 36.66 o 7 4 0 1575.21 1493.34 22.14 o 8 4 0 738.03 742.22 11.86 o 9 4 0 170.30 162.72 3.65 o 10 4 0 562.14 573.61 10.54 o 11 4 0 30.09 31.51 2.78 o 12 4 0 205.41 219.20 8.41 o 13 4 0 117.25 106.44 6.79 o 14 4 0 130.62 120.40 9.67 o 1 5 0 1463.03 1512.21 18.55 o 2 5 0 571.63 612.59 19.43 o 3 5 0 28.28 30.14 1.44 o 4 5 0 250.77 295.05 3.97 o 5 5 0 307.57 350.25 4.50 o 6 5 0 31.66 32.30 1.14 o 7 5 0 23.11 27.35 1.93 o 8 5 0 140.10 139.95 3.05 o 9 5 0 279.96 264.92 5.16 o 10 5 0 74.77 75.01 2.95 o 11 5 0 1.25 5.71 2.55 o 12 5 0 83.85 79.14 4.09 o 13 5 0 19.59 19.20 2.65 o 0 6 0 2484.64 2323.27 37.74 o 1 6 0 165.85 137.56 3.72 o 2 6 0 1009.81 986.77 19.99 o 3 6 0 7.90 21.04 0.71 o 4 6 0 13.38 32.02 2.23 o 5 6 0 760.53 750.79 10.95 o 6 6 0 1440.25 1459.90 21.31 o 7 6 0 809.77 826.25 12.67 o 8 6 0 330.91 329.67 5.75 o 9 6 0 1084.64 1061.21 22.37 o 10 6 0 873.15 869.45 23.58 o 11 6 0 767.00 774.11 21.53 o 12 6 0 130.24 131.64 5.72 o 13 6 0 241.01 231.66 9.08 o 1 7 0 95.25 91.13 1.54 o 2 7 0 1018.03 1132.64 27.96 o 3 7 0 239.99 279.74 3.82 o 4 7 0 39.82 52.49 1.98 o 5 7 0 265.65 281.63 7.13 o 6 7 0 21.77 19.17 1.01 o 7 7 0 196.25 198.26 3.77 o 8 7 0 34.82 35.21 2.72 o 9 7 0 15.79 16.37 1.98 o 10 7 0 36.96 34.28 3.92 o 11 7 0 4.36 8.01 2.85 o 12 7 0 1.26 2.32 1.93 o 13 7 0 9.80 14.34 2.94 o 0 8 0 1320.32 1258.94 27.97 o 1 8 0 2100.41 2095.97 28.52 o 2 8 0 1284.36 1324.76 25.27 o 3 8 0 135.05 123.89 2.93 o 4 8 0 1050.63 1065.09 22.58 o 5 8 0 958.65 950.69 15.91 o 6 8 0 999.17 990.96 15.71 o 7 8 0 1653.23 1593.96 33.23 o 8 8 0 438.27 433.18 10.85 o 9 8 0 39.70 41.34 2.91 o 10 8 0 133.57 144.05 5.73 o 11 8 0 211.56 211.22 8.04 o 12 8 0 173.23 172.40 7.59 o 13 8 0 155.15 162.76 7.89 o 1 9 0 105.01 108.54 2.80 o 2 9 0 0.60 0.99 0.70 o 3 9 0 1.12 2.36 0.83 o 4 9 0 367.54 399.77 6.59 o 5 9 0 209.63 227.82 4.75 o 6 9 0 355.30 347.87 7.73 o 7 9 0 1.69 4.11 2.39 o 8 9 0 48.73 53.56 4.29 o 9 9 0 3.54 4.84 2.03 o 10 9 0 5.15 5.53 1.87 o 11 9 0 2.29 2.51 1.90 o 12 9 0 16.50 20.65 5.17 o 0 10 0 1424.37 1420.45 38.98 o 1 10 0 1759.00 1871.82 29.33 o 2 10 0 974.12 982.62 15.18 o 3 10 0 846.08 853.06 15.44 o 4 10 0 1120.37 1186.44 23.32 o 5 10 0 704.00 739.21 13.09 o 6 10 0 536.57 539.19 10.48 o 7 10 0 345.10 344.50 8.35 o 8 10 0 329.65 333.32 10.32 o 9 10 0 109.42 115.10 5.55 o 10 10 0 53.04 60.23 4.06 o 11 10 0 87.71 100.94 6.05 o 12 10 0 83.00 79.80 4.98 o 1 11 0 1.88 4.12 1.23 o 2 11 0 16.81 18.43 1.38 o 3 11 0 1.80 0.65 0.97 o 4 11 0 259.40 260.16 7.15 o 5 11 0 296.03 298.21 6.20 o 6 11 0 407.88 399.56 11.37 o 7 11 0 8.82 16.90 2.76 o 8 11 0 61.31 63.54 3.80 o 9 11 0 30.63 29.55 2.79 o 10 11 0 10.12 16.24 4.42 o 11 11 0 66.80 78.83 4.78 o 0 12 0 94.15 103.10 4.40 o 1 12 0 370.92 376.42 7.12 o 2 12 0 869.86 883.01 15.82 o 3 12 0 1248.94 1217.08 43.01 o 4 12 0 323.37 337.56 11.75 o 5 12 0 334.65 328.81 6.85 o 6 12 0 529.06 555.02 16.71 o 7 12 0 9.61 7.56 1.66 o 8 12 0 161.10 167.39 7.31 o 9 12 0 134.71 127.55 6.76 o 10 12 0 24.06 29.95 4.15 o 11 12 0 98.82 93.73 7.37 o 1 13 0 207.22 213.13 4.77 o 2 13 0 8.82 12.93 1.54 o 3 13 0 29.74 28.50 1.74 o 4 13 0 2.93 3.80 1.39 o 5 13 0 59.51 67.66 2.92 o 6 13 0 2.95 10.73 3.55 o 7 13 0 1.74 4.74 1.90 o 8 13 0 70.79 76.39 4.94 o 9 13 0 13.00 17.34 3.54 o 10 13 0 28.90 30.06 4.23 o 0 14 0 383.56 387.34 13.25 o 1 14 0 567.19 584.19 12.02 o 2 14 0 99.89 98.64 3.70 o 3 14 0 235.04 237.52 6.31 o 4 14 0 453.39 434.55 10.74 o 5 14 0 169.44 157.70 5.13 o 6 14 0 24.77 27.00 2.30 o 7 14 0 1.41 2.42 2.21 o 8 14 0 111.22 111.63 6.79 o 9 14 0 58.89 56.59 5.38 o 1 15 0 21.70 25.20 2.44 o 2 15 0 1.11 0.93 1.08 o 3 15 0 5.98 5.45 1.28 o 4 15 0 39.04 33.88 2.96 o 5 15 0 71.11 81.65 4.88 o 6 15 0 15.01 17.54 2.89 o 7 15 0 3.76 14.01 4.39 o 8 15 0 26.20 28.34 3.81 o 0 16 0 208.68 202.53 10.35 o 1 16 0 74.11 77.06 4.49 o 2 16 0 17.37 19.52 2.22 o 3 16 0 1.35 7.60 3.05 o 4 16 0 124.65 99.41 4.88 o 5 16 0 131.91 97.25 13.25 o 6 16 0 14.65 14.95 2.94 o 7 16 0 72.98 63.17 6.66 o 1 17 0 11.72 13.75 3.39 o 2 17 0 5.46 12.97 2.95 o 3 17 0 4.82 9.38 3.30 o 4 17 0 14.51 19.70 4.46 o 5 17 0 31.56 26.18 4.49 o 6 17 0 5.62 9.57 3.49 o 0 18 0 3.14 5.31 3.21 o 1 18 0 13.97 17.14 3.23 o 2 18 0 108.66 96.71 6.88 o 3 18 0 141.56 166.01 12.06 o -14 1 1 158.31 159.34 11.74 o -13 1 1 138.17 141.92 5.86 o -12 1 1 439.29 425.75 10.49 o -11 1 1 181.68 185.36 4.56 o -10 1 1 195.12 177.07 4.04 o -9 1 1 1655.22 1714.70 29.13 o -8 1 1 1122.73 1132.91 23.85 o -7 1 1 605.69 611.33 8.43 o -6 1 1 2912.10 2731.59 51.98 o -5 1 1 3259.31 3160.29 71.80 o -4 1 1 1211.85 1171.54 14.30 o -3 1 1 329.54 295.40 5.63 o -2 1 1 5500.14 4898.57 125.16 o -1 1 1 2778.30 2553.48 12.45 o 0 1 1 14682.85 9783.24 218.37 o 1 1 1 1925.73 1986.41 15.46 o 2 1 1 583.19 646.35 13.96 o 3 1 1 1134.07 1048.95 11.49 o 4 1 1 2114.56 2142.65 22.41 o 5 1 1 10.30 6.41 0.47 o 6 1 1 688.57 636.38 8.03 o 7 1 1 1467.70 1533.72 22.20 o 8 1 1 837.50 846.10 13.14 o 9 1 1 476.77 492.05 8.36 o 10 1 1 211.63 204.15 4.49 o 11 1 1 284.58 274.02 6.98 o 12 1 1 264.57 253.60 9.27 o 13 1 1 379.93 352.83 14.21 o 14 1 1 78.73 68.90 7.75 o -14 2 1 11.53 18.15 4.10 o -13 2 1 6.58 8.60 2.34 o -12 2 1 52.88 46.51 2.60 o -11 2 1 146.58 138.83 4.37 o -10 2 1 647.75 655.63 11.79 o -9 2 1 459.81 448.99 8.02 o -8 2 1 119.30 100.40 2.52 o -7 2 1 15.04 12.81 0.85 o -6 2 1 35.14 29.30 0.95 o -5 2 1 88.64 97.35 3.02 o -4 2 1 453.21 485.19 4.20 o -3 2 1 29.91 29.24 1.02 o -2 2 1 1434.68 1452.45 13.42 o -1 2 1 585.22 627.91 4.10 o 0 2 1 2580.21 2658.11 21.47 o 1 2 1 4942.83 4768.49 33.59 o 2 2 1 6.61 11.10 0.88 o 3 2 1 16.62 15.46 0.31 o 4 2 1 49.81 59.45 0.84 o 5 2 1 824.98 998.45 11.17 o 6 2 1 30.66 33.32 1.03 o 7 2 1 17.62 17.67 0.91 o 8 2 1 0.55 0.09 0.66 o 9 2 1 26.87 28.33 1.68 o 10 2 1 139.77 137.68 4.18 o 11 2 1 95.30 93.81 4.26 o 12 2 1 0.14 6.81 3.29 o 13 2 1 1.97 5.16 2.82 o 14 2 1 0.42 3.86 4.59 o -14 3 1 149.15 145.38 10.28 o -13 3 1 204.00 205.59 9.02 o -12 3 1 314.02 316.47 9.04 o -11 3 1 817.60 807.99 18.32 o -10 3 1 267.99 278.79 6.68 o -9 3 1 55.07 52.00 1.98 o -8 3 1 1614.19 1547.35 26.76 o -7 3 1 576.61 554.95 7.48 o -6 3 1 4623.78 4459.52 65.02 o -5 3 1 2535.31 2474.96 27.96 o -4 3 1 877.88 775.41 12.58 o -3 3 1 508.34 509.58 8.69 o -2 3 1 1806.89 1794.74 13.76 o -1 3 1 16.85 18.32 1.03 o 0 3 1 1966.23 2025.12 16.14 o 1 3 1 27359.28 17067.92 404.75 o 2 3 1 139.17 186.64 2.30 o 3 3 1 3604.39 3371.91 34.42 o 4 3 1 669.91 632.21 6.29 o 5 3 1 386.26 346.85 4.91 o 6 3 1 1932.73 1949.69 25.84 o 7 3 1 1746.17 1721.77 24.89 o 8 3 1 1126.39 1093.94 21.32 o 9 3 1 395.12 399.18 8.52 o 10 3 1 271.96 273.41 6.51 o 11 3 1 5.98 7.73 2.06 o 12 3 1 302.13 311.35 13.66 o 13 3 1 164.40 156.18 9.13 o -14 4 1 7.63 13.12 4.20 o -13 4 1 4.16 4.22 2.07 o -12 4 1 1.43 0.08 1.31 o -11 4 1 0.18 1.97 1.23 o -10 4 1 119.05 118.76 3.92 o -9 4 1 1251.06 1241.74 24.77 o -8 4 1 61.07 69.17 2.84 o -7 4 1 2.69 5.15 1.63 o -6 4 1 755.04 780.25 17.03 o -5 4 1 123.24 142.62 2.53 o -4 4 1 558.73 616.93 6.72 o -3 4 1 372.98 407.97 4.19 o -2 4 1 6.79 7.70 0.29 o -1 4 1 1087.49 1078.29 9.47 o 0 4 1 2012.97 2050.89 23.62 o 1 4 1 9086.13 8214.81 147.52 o 2 4 1 1531.58 1665.60 16.90 o 3 4 1 26.69 29.72 1.47 o 4 4 1 1703.55 1800.54 57.40 o 5 4 1 37.29 36.59 1.50 o 6 4 1 4.39 8.63 1.24 o 7 4 1 7.90 8.49 1.35 o 8 4 1 6.58 3.44 1.25 o 9 4 1 173.84 182.31 5.63 o 10 4 1 0.18 8.05 2.86 o 11 4 1 106.64 107.41 4.80 o 12 4 1 104.04 98.80 4.80 o 13 4 1 2.58 4.57 2.56 o -14 5 1 148.32 132.13 7.29 o -13 5 1 137.42 134.44 5.94 o -12 5 1 216.77 221.20 7.75 o -11 5 1 175.91 174.82 5.40 o -10 5 1 526.44 524.07 13.81 o -9 5 1 643.35 628.59 24.15 o -8 5 1 721.45 696.71 13.63 o -7 5 1 1822.06 1819.87 33.26 o -6 5 1 3126.02 3047.12 39.88 o -5 5 1 2980.01 2779.53 31.94 o -4 5 1 1661.59 1594.51 16.49 o -3 5 1 842.19 768.50 7.47 o -2 5 1 259.38 232.47 5.70 o -1 5 1 1496.44 1400.84 13.10 o 0 5 1 1360.65 1263.54 12.31 o 1 5 1 13586.96 11675.99 179.81 o 2 5 1 10732.87 9777.63 137.31 o 3 5 1 697.58 716.93 22.54 o 4 5 1 551.86 492.85 6.50 o 5 5 1 1472.40 1497.50 21.17 o 6 5 1 2152.43 2155.47 33.84 o 7 5 1 725.84 708.12 17.09 o 8 5 1 141.73 133.60 4.30 o 9 5 1 7.75 7.87 1.40 o 10 5 1 324.60 330.23 12.07 o 11 5 1 47.13 54.51 4.01 o 12 5 1 16.06 15.99 2.30 o 13 5 1 199.42 192.18 10.08 o -14 6 1 31.01 30.65 4.62 o -13 6 1 5.20 7.36 2.51 o -12 6 1 4.92 2.08 1.89 o -11 6 1 334.29 319.45 9.03 o -10 6 1 820.78 820.91 21.60 o -9 6 1 78.40 72.54 5.14 o -8 6 1 12.31 17.95 3.36 o -7 6 1 192.17 207.93 4.83 o -6 6 1 3.82 3.93 1.02 o -5 6 1 395.85 386.36 5.10 o -4 6 1 385.96 456.40 6.80 o -3 6 1 354.49 380.67 4.15 o -2 6 1 53.64 58.48 1.80 o -1 6 1 11.60 14.59 1.43 o 0 6 1 998.76 1051.01 16.66 o 1 6 1 347.45 378.38 4.96 o 2 6 1 797.14 903.45 22.50 o 3 6 1 1076.33 1113.98 13.92 o 4 6 1 0.11 1.97 0.82 o 5 6 1 543.04 583.03 8.73 o 6 6 1 675.83 646.98 10.55 o 7 6 1 1143.48 1107.63 24.83 o 8 6 1 71.15 67.71 4.43 o 9 6 1 206.38 206.04 5.84 o 10 6 1 165.53 155.31 5.85 o 11 6 1 26.35 24.76 3.18 o 12 6 1 149.14 145.42 6.49 o 13 6 1 1.17 2.92 2.53 o -13 7 1 282.93 266.01 10.40 o -12 7 1 372.51 359.43 12.55 o -11 7 1 801.53 823.08 24.23 o -10 7 1 322.20 338.64 11.08 o -9 7 1 49.88 53.13 3.17 o -8 7 1 6.71 12.20 1.96 o -7 7 1 1048.58 1092.56 21.18 o -6 7 1 361.14 319.50 6.16 o -5 7 1 51.21 38.32 1.58 o -4 7 1 52.83 37.39 1.14 o -3 7 1 504.72 485.27 9.77 o -2 7 1 3437.17 3302.74 44.97 o -1 7 1 2910.29 2860.27 36.06 o 0 7 1 1567.17 1553.07 34.01 o 1 7 1 137.96 100.66 2.03 o 2 7 1 1040.98 1024.88 14.94 o 3 7 1 346.31 302.28 5.54 o 4 7 1 1658.15 1706.72 39.33 o 5 7 1 987.43 1075.70 27.17 o 6 7 1 586.39 619.73 11.06 o 7 7 1 2009.43 1941.37 38.87 o 8 7 1 1430.53 1381.83 29.21 o 9 7 1 504.05 517.47 12.39 o 10 7 1 247.89 245.24 8.54 o 11 7 1 226.03 240.08 9.10 o 12 7 1 43.06 54.20 4.05 o 13 7 1 63.88 64.42 6.10 o -13 8 1 45.48 45.10 4.35 o -12 8 1 16.96 13.63 3.68 o -11 8 1 83.37 89.80 4.79 o -10 8 1 21.82 27.73 4.00 o -9 8 1 0.78 -1.24 1.24 o -8 8 1 37.07 37.03 3.97 o -7 8 1 29.55 37.92 1.94 o -6 8 1 19.71 22.46 1.48 o -5 8 1 188.91 169.34 4.01 o -4 8 1 405.84 403.59 8.02 o -3 8 1 7.95 9.07 0.71 o -2 8 1 249.56 246.60 4.67 o -1 8 1 244.69 280.77 3.85 o 0 8 1 1272.60 1362.15 17.78 o 1 8 1 844.96 935.20 12.28 o 2 8 1 67.10 77.27 3.01 o 3 8 1 65.55 79.59 3.50 o 4 8 1 75.66 77.85 3.26 o 5 8 1 140.27 154.59 3.48 o 6 8 1 81.26 94.36 2.51 o 7 8 1 26.93 34.04 2.09 o 8 8 1 65.07 52.12 3.73 o 9 8 1 21.43 22.65 2.58 o 10 8 1 89.95 81.89 4.60 o 11 8 1 67.34 64.11 4.41 o 12 8 1 79.10 75.43 5.38 o -12 9 1 31.17 32.11 3.35 o -11 9 1 33.97 40.03 5.18 o -10 9 1 182.05 189.80 8.08 o -9 9 1 184.75 187.34 6.41 o -8 9 1 505.06 520.47 12.03 o -7 9 1 230.87 241.03 5.96 o -6 9 1 349.31 341.94 7.42 o -5 9 1 926.34 930.22 13.77 o -4 9 1 607.13 603.35 8.86 o -3 9 1 120.20 115.60 2.21 o -2 9 1 2242.40 2221.46 43.38 o -1 9 1 1908.48 1967.88 28.29 o 0 9 1 793.65 809.46 11.32 o 1 9 1 376.67 375.05 5.70 o 2 9 1 646.13 626.40 9.45 o 3 9 1 1068.55 1031.03 38.14 o 4 9 1 358.63 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