#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/38/2203882.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_2203882_Fobs loop_ _publ_author_name 'Lu, Zhen-Zhong' 'Gao, Shan' 'Huo, Li-Hua' 'Zhao, Hui' 'Zhao, Jing-Gui' _publ_section_title ; Tetrakis(\m-acetato-\k^2^O:O')bis[(4-pyridone-\kO)copper(II)] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m976 _journal_page_last m978 _journal_volume 60 _journal_year 2004 _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 98.037 _cell_angle_gamma 90.000 _cell_length_a 13.4452 _cell_length_b 8.6747 _cell_length_c 18.8215 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file cv6329Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.70 _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 29100.13 32648.36 396.65 o 4 0 0 48060.53 51953.93 461.09 o 6 0 0 40382.89 45426.17 394.69 o 8 0 0 323.19 332.94 9.10 o 10 0 0 134.59 112.14 4.57 o 12 0 0 923.20 838.78 69.43 o 14 0 0 2674.85 2734.96 89.79 o 16 0 0 1465.25 1311.51 37.83 o 3 1 0 1153.12 1271.27 6.80 o 5 1 0 6328.48 6074.88 33.29 o 7 1 0 3503.81 3627.69 17.43 o 9 1 0 2946.80 2827.70 23.27 o 11 1 0 58.16 59.78 4.91 o 13 1 0 4242.46 4325.27 85.65 o 15 1 0 2706.25 2862.65 91.94 o 17 1 0 475.33 403.15 24.64 o 2 2 0 596.72 549.94 5.99 o 4 2 0 146.82 120.27 3.84 o 6 2 0 3215.06 3177.44 33.20 o 8 2 0 1215.74 1213.31 14.67 o 10 2 0 42.37 47.37 6.63 o 12 2 0 1002.95 949.55 15.37 o 14 2 0 2148.91 2020.40 56.04 o 16 2 0 547.14 514.89 34.19 o 1 3 0 626.54 640.61 12.32 o 3 3 0 687.74 642.60 9.41 o 5 3 0 1224.19 1492.79 13.29 o 7 3 0 1070.14 1253.98 17.67 o 9 3 0 0.93 2.41 2.33 o 11 3 0 127.39 119.61 8.31 o 13 3 0 81.70 90.78 10.00 o 15 3 0 430.80 417.87 25.30 o 0 4 0 4840.68 4549.72 24.54 o 2 4 0 2597.80 2720.72 13.72 o 4 4 0 1950.88 1906.09 15.68 o 6 4 0 446.52 539.96 13.23 o 8 4 0 105.42 119.76 5.07 o 10 4 0 357.14 355.71 11.86 o 12 4 0 950.42 978.07 37.97 o 14 4 0 616.69 599.65 24.80 o 16 4 0 19.74 -1.54 20.65 o 1 5 0 12351.08 12138.85 141.31 o 3 5 0 4165.46 4019.17 85.35 o 5 5 0 2029.44 2013.23 23.70 o 7 5 0 591.73 596.69 7.48 o 9 5 0 163.55 146.35 6.52 o 11 5 0 894.89 918.62 35.54 o 13 5 0 1809.35 1757.65 32.97 o 15 5 0 1010.42 913.18 27.38 o 0 6 0 23461.75 23765.71 73.38 o 2 6 0 14014.55 14103.40 115.55 o 4 6 0 6406.57 6289.74 119.35 o 6 6 0 4091.43 4139.59 23.64 o 8 6 0 1575.86 1603.62 23.11 o 10 6 0 20.12 33.65 6.07 o 12 6 0 1320.97 1388.54 41.58 o 14 6 0 729.83 649.80 30.11 o 1 7 0 2765.30 2834.26 101.39 o 3 7 0 3940.62 3834.96 34.07 o 5 7 0 220.22 245.37 12.37 o 7 7 0 406.09 398.76 6.88 o 9 7 0 31.32 35.93 7.13 o 11 7 0 515.54 486.19 31.93 o 13 7 0 872.14 910.64 23.14 o 0 8 0 285.97 267.99 11.27 o 2 8 0 609.82 544.79 11.07 o 4 8 0 410.54 373.04 12.06 o 6 8 0 22.26 12.72 8.34 o 8 8 0 133.54 109.78 9.02 o 10 8 0 81.75 71.77 9.24 o 12 8 0 371.44 377.78 21.75 o 1 9 0 831.06 781.22 10.01 o 3 9 0 628.77 582.96 40.48 o 5 9 0 333.33 308.35 20.44 o 7 9 0 59.73 70.56 14.76 o 9 9 0 29.24 28.32 13.48 o 0 10 0 202.97 145.39 30.86 o 2 10 0 6.88 -16.99 17.14 o 4 10 0 32.81 21.35 36.84 o 6 10 0 121.41 94.55 14.36 o 1 11 0 198.71 144.60 19.10 o 3 11 0 235.82 206.26 41.22 o -17 1 1 159.58 170.30 59.74 o -15 1 1 883.25 823.03 37.80 o -13 1 1 79.74 83.88 6.84 o -11 1 1 4126.93 4299.24 62.03 o -9 1 1 5140.25 5409.47 24.45 o -7 1 1 9983.70 10225.97 90.25 o -5 1 1 25610.43 29513.69 147.56 o -3 1 1 14720.77 16855.83 73.91 o 1 1 1 4310.78 4745.04 38.62 o 3 1 1 463.78 404.47 8.93 o 5 1 1 1400.86 1339.64 6.06 o 7 1 1 5932.49 6138.84 18.34 o 9 1 1 2768.60 2714.87 32.93 o 11 1 1 438.48 436.97 17.61 o 13 1 1 1594.21 1683.08 28.46 o 15 1 1 9.45 43.10 14.71 o 17 1 1 33.78 71.08 25.31 o -16 2 1 514.76 439.41 37.02 o -14 2 1 689.66 618.02 34.27 o -12 2 1 961.72 1059.22 18.62 o -10 2 1 2984.40 2851.06 23.32 o -8 2 1 4325.47 3977.88 36.34 o -6 2 1 20401.85 21965.50 184.83 o -4 2 1 3015.86 2909.64 32.38 o -2 2 1 17349.70 19777.89 212.81 o 0 2 1 205.29 171.31 4.88 o 2 2 1 41323.08 43726.60 373.18 o 4 2 1 2327.25 1958.28 27.70 o 6 2 1 11406.39 11442.76 102.99 o 8 2 1 7171.35 7326.93 87.34 o 10 2 1 1275.64 1292.50 20.68 o 12 2 1 91.35 118.49 11.82 o 14 2 1 367.43 316.66 21.94 o 16 2 1 3.31 -41.59 44.03 o -15 3 1 1216.77 1267.21 44.48 o -13 3 1 3688.55 4032.71 76.27 o -11 3 1 1521.30 1467.51 25.02 o -9 3 1 5039.08 4849.26 58.24 o -7 3 1 10128.07 10087.24 97.97 o -5 3 1 7351.81 7284.87 40.30 o -3 3 1 1090.34 1176.57 5.21 o -1 3 1 3031.76 3171.07 32.56 o 1 3 1 3026.35 3526.89 10.20 o 3 3 1 27064.65 27801.12 110.46 o 5 3 1 4480.46 3822.10 39.34 o 7 3 1 11912.56 11961.51 86.17 o 9 3 1 6991.32 7018.11 74.34 o 11 3 1 650.44 690.80 10.56 o 13 3 1 216.57 190.65 14.93 o 15 3 1 1.18 -26.08 26.08 o -16 4 1 657.70 654.76 42.93 o -14 4 1 2651.83 2709.98 38.12 o -12 4 1 2667.41 2745.01 72.11 o -10 4 1 7258.68 7490.52 78.77 o -8 4 1 5017.76 5189.41 51.33 o -6 4 1 6672.29 6653.28 32.83 o -4 4 1 77.15 78.65 9.13 o -2 4 1 139.63 191.40 8.80 o 0 4 1 9727.13 9684.00 24.17 o 2 4 1 1752.10 1615.05 19.79 o 4 4 1 13226.69 13009.94 168.44 o 6 4 1 23092.30 24156.12 280.72 o 8 4 1 13263.16 13438.83 92.75 o 10 4 1 5298.44 5523.99 19.66 o 12 4 1 656.48 657.37 15.80 o 14 4 1 126.95 103.79 10.50 o 16 4 1 22.43 16.49 21.34 o -15 5 1 909.63 829.59 17.05 o -13 5 1 2567.20 2678.38 70.66 o -11 5 1 1924.13 1862.10 29.23 o -9 5 1 10080.67 10473.80 103.50 o -7 5 1 2004.79 2092.40 32.08 o -5 5 1 995.70 871.22 11.18 o -3 5 1 4495.79 4793.37 40.58 o -1 5 1 993.41 1128.08 19.93 o 1 5 1 4587.01 4630.64 14.99 o 3 5 1 1641.75 1662.55 14.82 o 5 5 1 11823.69 12047.67 94.65 o 7 5 1 10850.35 11552.67 101.86 o 9 5 1 5258.89 5615.72 45.88 o 11 5 1 998.02 1013.37 14.15 o 13 5 1 370.81 386.88 13.19 o 15 5 1 13.49 30.84 9.26 o -14 6 1 227.07 219.24 12.50 o -12 6 1 168.00 170.67 17.49 o -10 6 1 241.95 246.68 14.91 o -8 6 1 1346.22 1380.05 21.01 o -6 6 1 56.02 59.89 7.61 o -4 6 1 46.07 46.72 5.75 o -2 6 1 266.87 329.39 11.18 o 0 6 1 1028.36 1054.63 24.16 o 2 6 1 789.89 743.62 20.43 o 4 6 1 1256.53 1352.60 19.09 o 6 6 1 875.08 847.39 16.31 o 8 6 1 107.00 120.05 11.44 o 10 6 1 614.70 634.10 13.03 o 12 6 1 26.08 32.13 11.48 o 14 6 1 1.13 4.75 10.60 o -13 7 1 111.84 110.13 18.76 o -11 7 1 703.42 597.94 10.70 o -9 7 1 335.46 332.74 14.68 o -7 7 1 360.76 367.66 11.12 o -5 7 1 1495.99 1516.52 22.61 o -3 7 1 104.62 92.06 11.54 o -1 7 1 110.74 117.82 9.66 o 1 7 1 103.43 89.55 8.15 o 3 7 1 161.37 170.74 11.46 o 5 7 1 104.06 122.21 8.60 o 7 7 1 1283.60 1333.62 24.74 o 9 7 1 163.25 164.13 9.73 o 11 7 1 1.99 0.50 10.46 o 13 7 1 5.18 13.97 15.94 o -12 8 1 511.16 528.58 20.41 o -10 8 1 240.46 228.01 26.42 o -8 8 1 453.43 447.15 23.85 o -6 8 1 484.29 423.39 22.02 o -4 8 1 32.12 32.11 10.46 o -2 8 1 324.40 303.63 16.60 o 0 8 1 346.89 328.66 9.37 o 2 8 1 550.79 554.81 11.72 o 4 8 1 1327.60 1296.02 50.83 o 6 8 1 2015.82 2012.33 40.25 o 8 8 1 1499.73 1442.68 31.17 o 10 8 1 357.86 308.78 20.24 o 12 8 1 56.74 109.57 24.11 o -9 9 1 630.58 717.19 26.95 o -7 9 1 1180.82 1218.07 40.44 o -5 9 1 561.84 513.20 21.11 o -3 9 1 7.41 20.04 7.59 o -1 9 1 394.85 332.64 10.62 o 1 9 1 668.60 578.08 23.97 o 3 9 1 1604.10 1511.99 61.76 o 5 9 1 2727.47 2403.98 93.68 o 7 9 1 1503.41 1642.95 29.75 o 9 9 1 840.67 935.12 39.83 o -8 10 1 885.71 1029.24 38.72 o -6 10 1 1312.76 1160.55 40.81 o -4 10 1 165.85 151.20 18.04 o -2 10 1 3.37 15.08 14.95 o 0 10 1 656.34 588.49 18.85 o 2 10 1 873.75 755.26 38.82 o 4 10 1 1833.43 1764.83 26.44 o 6 10 1 2001.18 1853.80 31.32 o -3 11 1 122.15 72.86 16.40 o -1 11 1 73.11 41.39 18.86 o 1 11 1 250.01 225.75 24.20 o 3 11 1 633.41 672.07 25.83 o -16 0 2 523.13 425.18 32.00 o -14 0 2 337.86 369.51 26.24 o -12 0 2 296.58 294.95 12.20 o -10 0 2 4352.42 4206.17 70.36 o -8 0 2 19512.24 19907.85 435.20 o -6 0 2 78462.63 83720.77 394.12 o -4 0 2 70780.20 70686.27 351.15 o -2 0 2 134466.20 119754.04 926.25 o 2 0 2 29782.00 31014.94 125.73 o 4 0 2 2247.34 2041.27 5.66 o 6 0 2 1852.98 2080.79 13.30 o 8 0 2 7044.33 6765.20 22.92 o 10 0 2 2308.61 2200.58 21.64 o 12 0 2 4231.45 4257.63 109.21 o 14 0 2 7081.51 7472.38 227.04 o 16 0 2 2385.83 2607.82 64.88 o -17 1 2 109.10 155.17 35.86 o -15 1 2 698.63 643.98 25.46 o -13 1 2 59.25 61.19 5.82 o -11 1 2 82.83 61.23 11.00 o -9 1 2 4041.27 3894.93 26.30 o -7 1 2 36033.56 40474.16 79.86 o -5 1 2 24295.82 25409.50 207.80 o -3 1 2 28483.17 29482.68 197.17 o -1 1 2 34628.68 37156.98 329.18 o 1 1 2 16282.81 17235.24 88.19 o 3 1 2 10.13 54.45 4.23 o 5 1 2 6000.78 6720.83 45.68 o 7 1 2 2761.18 2829.16 26.19 o 9 1 2 10420.49 10754.50 35.53 o 11 1 2 3381.77 3329.84 52.26 o 13 1 2 4783.64 4954.58 40.86 o 15 1 2 4877.64 5315.21 37.05 o -16 2 2 315.08 274.03 20.81 o -14 2 2 19.58 13.86 13.89 o -12 2 2 562.55 579.44 20.44 o -10 2 2 4.62 17.77 4.14 o -8 2 2 1728.42 1478.09 19.40 o -6 2 2 10564.16 10423.54 61.08 o -4 2 2 481.89 790.15 5.43 o -2 2 2 5036.32 6194.84 56.73 o 0 2 2 50866.04 55251.03 219.99 o 2 2 2 6260.30 6944.54 23.87 o 4 2 2 2746.49 3191.55 41.96 o 6 2 2 31.01 26.98 6.16 o 8 2 2 6608.55 7138.56 82.96 o 10 2 2 3461.20 3749.77 35.53 o 12 2 2 1646.18 1734.45 11.68 o 14 2 2 1110.28 1171.76 44.40 o 16 2 2 548.85 564.25 25.02 o -15 3 2 58.28 75.85 12.60 o -13 3 2 7.03 11.29 11.82 o -11 3 2 1035.15 1040.14 16.79 o -9 3 2 1061.96 1025.48 13.50 o -7 3 2 16.94 3.42 3.98 o -5 3 2 17.28 57.20 4.87 o -3 3 2 4258.33 4938.35 78.51 o -1 3 2 2348.21 2030.17 17.19 o 1 3 2 3615.25 3532.77 12.01 o 3 3 2 62.35 84.33 8.56 o 5 3 2 5393.65 5835.28 55.44 o 7 3 2 7.16 0.07 4.07 o 9 3 2 1819.30 1842.08 37.74 o 11 3 2 306.28 313.80 13.86 o 13 3 2 172.99 164.94 15.11 o 15 3 2 1.59 33.42 19.92 o -16 4 2 71.59 116.15 43.18 o -14 4 2 5.52 23.36 12.21 o -12 4 2 12.27 6.91 6.59 o -10 4 2 72.13 77.78 7.56 o -8 4 2 4644.05 4849.68 29.91 o -6 4 2 791.36 840.09 8.46 o -4 4 2 1389.20 1389.24 12.98 o -2 4 2 677.47 615.60 33.57 o 0 4 2 784.63 822.07 15.75 o 2 4 2 2000.58 2070.39 36.69 o 4 4 2 6871.34 7281.71 141.43 o 6 4 2 5059.01 5191.70 73.86 o 8 4 2 9.47 9.74 4.18 o 10 4 2 1127.52 1180.33 11.12 o 12 4 2 1768.03 1874.48 28.21 o 14 4 2 66.22 65.47 10.99 o -15 5 2 90.44 71.82 12.19 o -13 5 2 16.99 30.70 9.63 o -11 5 2 137.89 155.03 6.24 o -9 5 2 2878.67 2987.82 51.93 o -7 5 2 5967.00 6294.80 61.79 o -5 5 2 4734.13 4957.50 22.46 o -3 5 2 10998.94 11169.97 103.05 o -1 5 2 6005.82 6421.22 16.26 o 1 5 2 5729.84 6101.64 93.52 o 3 5 2 8479.70 8569.20 92.65 o 5 5 2 3934.47 3897.80 77.86 o 7 5 2 1432.61 1484.07 21.44 o 9 5 2 1507.99 1501.43 27.12 o 11 5 2 2892.51 2985.89 53.54 o 13 5 2 2250.17 2273.42 17.44 o 15 5 2 802.46 798.23 23.64 o -14 6 2 142.36 164.93 20.07 o -12 6 2 50.51 45.03 6.69 o -10 6 2 1930.10 1921.91 34.70 o -8 6 2 3074.85 3332.84 21.67 o -6 6 2 5445.23 5550.73 80.03 o -4 6 2 9065.49 9658.65 115.32 o -2 6 2 10615.03 10756.96 99.20 o 0 6 2 12638.86 13056.96 98.63 o 2 6 2 7142.15 7232.04 82.03 o 4 6 2 3800.13 3767.20 72.67 o 6 6 2 1173.02 1196.05 27.19 o 8 6 2 1284.29 1287.94 23.66 o 10 6 2 1337.47 1325.96 44.73 o 12 6 2 2007.11 2028.55 30.38 o 14 6 2 1299.82 1289.83 42.90 o -13 7 2 52.08 50.01 21.01 o -11 7 2 291.91 270.24 16.46 o -9 7 2 419.61 405.94 17.20 o -7 7 2 3236.91 3345.95 65.16 o -5 7 2 2326.94 2264.00 54.78 o -3 7 2 3991.60 3948.69 70.38 o -1 7 2 2737.78 2721.72 37.41 o 1 7 2 3928.85 4099.41 61.12 o 3 7 2 3.53 10.59 9.93 o 5 7 2 0.42 3.77 9.05 o 7 7 2 1098.52 1081.58 22.42 o 9 7 2 1942.91 1967.20 36.95 o 11 7 2 1069.58 1166.62 30.53 o 13 7 2 1298.71 1356.10 44.55 o -12 8 2 0.23 2.96 20.75 o -10 8 2 193.07 208.21 24.13 o -8 8 2 40.41 62.49 11.00 o -6 8 2 1837.93 1875.33 60.81 o -4 8 2 1329.22 1394.97 30.40 o -2 8 2 169.21 145.84 7.90 o 0 8 2 1556.20 1546.30 35.65 o 2 8 2 55.30 61.00 12.96 o 4 8 2 111.92 102.95 11.75 o 6 8 2 140.59 154.47 7.44 o 8 8 2 527.77 508.47 13.74 o 10 8 2 544.09 596.84 18.54 o -9 9 2 13.16 27.57 12.65 o -7 9 2 72.70 105.46 12.92 o -5 9 2 1089.52 1067.30 34.45 o -3 9 2 422.48 419.45 14.22 o -1 9 2 413.30 393.97 13.70 o 1 9 2 125.76 123.35 16.75 o 3 9 2 42.21 23.46 20.53 o 5 9 2 1.34 0.03 12.49 o 7 9 2 76.12 63.17 14.01 o 9 9 2 107.45 115.56 14.17 o -8 10 2 2.75 -4.14 12.81 o -6 10 2 5.13 -10.27 20.02 o -4 10 2 129.41 140.26 15.39 o -2 10 2 26.21 24.59 12.68 o 0 10 2 15.57 -10.34 15.75 o 2 10 2 6.15 8.75 19.03 o 4 10 2 27.40 18.73 13.40 o 6 10 2 202.85 182.22 24.34 o -3 11 2 231.54 196.39 16.44 o -1 11 2 255.30 248.47 19.04 o 1 11 2 150.72 137.88 22.57 o 3 11 2 137.46 128.22 73.36 o -17 1 3 55.83 39.32 21.58 o -15 1 3 908.37 897.12 22.00 o -13 1 3 5439.24 5375.25 47.54 o -11 1 3 2140.71 2104.35 12.97 o -9 1 3 6029.67 6199.09 35.85 o -7 1 3 8900.96 9613.06 69.35 o -5 1 3 2893.36 3005.65 39.91 o -3 1 3 1661.08 1745.60 16.08 o -1 1 3 3320.24 3271.32 20.91 o 1 1 3 3907.24 4017.78 12.81 o 3 1 3 23.06 42.21 3.03 o 5 1 3 1715.38 1398.31 6.21 o 7 1 3 552.73 469.20 10.51 o 9 1 3 1245.95 1219.98 11.55 o 11 1 3 561.94 569.11 17.98 o 13 1 3 535.09 562.41 30.51 o 15 1 3 460.33 457.05 23.66 o -16 2 3 709.37 743.11 55.30 o -14 2 3 3178.89 2950.51 102.72 o -12 2 3 3593.82 3599.28 34.14 o -10 2 3 2115.85 1996.75 31.21 o -8 2 3 2716.75 2804.43 32.78 o -6 2 3 48.69 44.87 6.61 o -4 2 3 1791.83 1696.04 11.68 o -2 2 3 6091.61 5431.03 24.40 o 0 2 3 85197.58 90214.94 179.63 o 2 2 3 1277.67 996.80 11.00 o 4 2 3 4222.06 3498.94 33.66 o 6 2 3 13554.23 14234.96 145.66 o 8 2 3 3253.49 3414.86 32.41 o 10 2 3 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