#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202775.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_2202775_Fobs loop_ _publ_author_name 'Li, Chun Hui' 'Wang, Ru-Ji' 'Kou, Hui-Zhong' 'Li, Yadong' _publ_section_title ; Heptapyridinebis(\m-dimethylglyoximato)tricopper(II) diperchlorate: a novel trinuclear copper complex bridged by glyoximate groups ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m608 _journal_page_last m610 _journal_volume 59 _journal_year 2003 _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 104.480 _cell_angle_gamma 90.000 _cell_length_a 24.6149 _cell_length_b 8.3158 _cell_length_c 25.4695 _exptl_crystal_F_000 2396.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file ob6252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.29 _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' '-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 4 0 0 27969.93 31390.46 552.05 o 6 0 0 31600.49 34978.22 704.45 o 8 0 0 5439.50 5540.51 216.78 o 10 0 0 68841.05 70911.54 839.39 o 12 0 0 82884.87 80989.27 1784.18 o 14 0 0 7153.10 7862.95 603.45 o 16 0 0 5797.33 5615.80 382.66 o 18 0 0 320.06 376.97 245.62 o 20 0 0 576.56 500.20 279.31 o 22 0 0 5542.19 5695.14 613.17 o 24 0 0 3618.71 3446.20 523.45 o 26 0 0 0.59 0.00 297.99 o 28 0 0 84.52 297.99 423.64 o 30 0 0 210.25 43.08 333.89 o 32 0 0 94.32 190.28 434.41 o 3 1 0 3397.15 4468.62 168.87 o 5 1 0 75.89 289.01 97.16 o 7 1 0 839.56 909.88 121.58 o 9 1 0 1502.67 1066.12 135.66 o 11 1 0 1393.16 1125.71 154.29 o 13 1 0 306.19 255.27 110.06 o 15 1 0 371.57 198.29 124.56 o 17 1 0 153.89 188.44 130.53 o 19 1 0 79.83 0.00 163.86 o 21 1 0 1.88 20.73 160.17 o 23 1 0 1994.26 2360.46 384.37 o 25 1 0 53.14 112.31 206.92 o 27 1 0 363.90 429.52 262.39 o 29 1 0 31.29 0.00 183.24 o 31 1 0 17.50 118.05 290.67 o 33 1 0 12.44 0.00 234.91 o 0 2 0 14430.30 15865.10 570.84 o 2 2 0 127921.34 128827.91 1259.75 o 4 2 0 15.71 0.00 112.24 o 6 2 0 2650.07 2623.56 201.09 o 8 2 0 10877.85 9883.40 379.77 o 10 2 0 35045.58 33144.01 628.53 o 12 2 0 9099.20 10429.48 389.89 o 14 2 0 3106.15 2474.16 229.40 o 16 2 0 1046.72 1291.47 216.69 o 18 2 0 1915.74 2024.71 269.87 o 20 2 0 3065.87 2926.78 365.98 o 22 2 0 1937.15 1855.20 356.94 o 24 2 0 2375.46 2410.93 424.95 o 26 2 0 211.41 105.09 211.25 o 28 2 0 128.79 80.12 227.08 o 30 2 0 128.76 411.65 283.04 o 32 2 0 216.81 320.17 264.98 o 1 3 0 29846.67 32226.40 681.60 o 3 3 0 4388.51 4431.08 291.42 o 5 3 0 16048.66 16091.49 660.60 o 7 3 0 47599.34 45901.00 1034.11 o 9 3 0 0.59 191.17 117.44 o 11 3 0 595.36 696.97 156.75 o 13 3 0 4.75 0.00 96.95 o 15 3 0 7018.15 8642.66 421.75 o 17 3 0 6424.06 6026.10 382.40 o 19 3 0 1905.59 1961.89 281.18 o 21 3 0 163.86 74.96 176.65 o 23 3 0 3761.86 3572.13 426.09 o 25 3 0 176.67 56.21 200.36 o 27 3 0 1444.59 1484.87 386.20 o 29 3 0 744.08 780.25 323.84 o 31 3 0 3.77 101.02 231.49 o 0 4 0 5066.38 7008.07 527.76 o 2 4 0 4113.77 3754.38 299.43 o 4 4 0 20659.18 20549.04 668.50 o 6 4 0 4776.97 5427.87 397.70 o 8 4 0 5658.84 4703.55 400.64 o 10 4 0 503.17 950.69 215.63 o 12 4 0 415.77 88.62 120.58 o 14 4 0 3360.09 3176.81 278.44 o 16 4 0 504.71 665.94 203.80 o 18 4 0 140.79 83.00 131.19 o 20 4 0 1353.26 1801.16 305.82 o 22 4 0 1378.53 1823.23 375.38 o 24 4 0 9.94 86.61 203.61 o 26 4 0 133.24 243.46 243.44 o 28 4 0 78.47 123.04 248.23 o 30 4 0 39.23 75.43 256.43 o 1 5 0 1314.65 1523.65 228.44 o 3 5 0 3600.10 3775.87 347.35 o 5 5 0 29931.91 29246.77 897.09 o 7 5 0 17603.28 17489.02 758.43 o 9 5 0 192.59 156.72 197.92 o 11 5 0 600.77 836.14 212.10 o 13 5 0 297.63 417.12 167.44 o 15 5 0 450.30 563.35 191.21 o 17 5 0 7234.28 7952.73 464.66 o 19 5 0 917.05 952.08 242.07 o 21 5 0 1107.24 1268.06 280.52 o 23 5 0 208.19 79.45 199.62 o 25 5 0 168.59 369.48 256.45 o 27 5 0 582.21 610.66 295.79 o 29 5 0 202.70 233.16 312.02 o 0 6 0 7167.95 6171.56 635.47 o 2 6 0 2495.41 2493.63 307.81 o 4 6 0 4149.01 4273.80 413.59 o 6 6 0 10115.55 11011.12 640.16 o 8 6 0 1303.35 1430.47 342.46 o 10 6 0 1092.03 1251.54 289.67 o 12 6 0 85.03 17.50 121.48 o 14 6 0 543.75 568.47 188.58 o 16 6 0 392.09 534.14 191.63 o 18 6 0 1550.62 1838.74 322.52 o 20 6 0 66.27 20.71 151.07 o 22 6 0 29.12 43.81 157.44 o 24 6 0 158.60 175.98 242.81 o 26 6 0 15.00 0.00 243.37 o 28 6 0 91.17 284.18 345.01 o 1 7 0 1.45 3.16 158.65 o 3 7 0 2869.20 3567.08 394.84 o 5 7 0 4839.96 5104.51 484.72 o 7 7 0 8988.37 8317.98 606.17 o 9 7 0 1032.48 1289.47 291.25 o 11 7 0 195.66 207.25 153.54 o 13 7 0 1015.67 831.88 235.73 o 15 7 0 3295.33 3895.80 365.11 o 17 7 0 1499.20 1758.70 321.56 o 19 7 0 251.67 322.00 202.20 o 21 7 0 96.36 104.84 179.63 o 23 7 0 42.59 42.64 178.59 o 25 7 0 166.08 169.94 330.41 o 0 8 0 2306.06 2333.63 502.63 o 2 8 0 851.90 783.24 282.81 o 4 8 0 120.78 283.60 198.57 o 6 8 0 1207.72 1486.99 319.82 o 8 8 0 228.77 211.83 169.86 o 10 8 0 728.31 889.88 245.00 o 12 8 0 779.78 927.37 253.08 o 14 8 0 37.13 86.08 137.75 o 16 8 0 991.02 1215.25 291.42 o 18 8 0 689.11 887.32 272.20 o 20 8 0 80.77 107.47 268.86 o 22 8 0 75.09 262.08 452.37 o 24 8 0 110.59 0.00 333.89 o 1 9 0 226.96 314.41 284.15 o 3 9 0 506.36 514.99 307.05 o 5 9 0 577.25 797.41 359.16 o 7 9 0 91.92 231.16 248.89 o 9 9 0 322.15 274.49 248.03 o 11 9 0 446.90 463.14 391.33 o 13 9 0 273.42 366.34 321.93 o 15 9 0 154.21 160.86 280.10 o 17 9 0 226.50 203.14 275.01 o 19 9 0 97.64 362.61 455.96 o 21 9 0 176.71 466.73 448.78 o 0 10 0 290.03 197.46 402.10 o 2 10 0 95.68 174.25 272.29 o 4 10 0 2.70 0.00 212.84 o 6 10 0 5.63 38.15 240.53 o 8 10 0 28.40 0.00 213.00 o 10 10 0 230.06 585.20 502.63 o 12 10 0 300.91 470.73 341.44 o 14 10 0 21.65 238.78 326.15 o 16 10 0 110.41 391.33 344.66 o 1 11 0 141.77 434.91 337.87 o 3 11 0 20.38 0.00 241.13 o 5 11 0 11.42 0.00 237.01 o 7 11 0 12.11 0.00 248.75 o 9 11 0 91.29 470.32 455.96 o 11 11 0 251.52 455.96 402.10 o -33 1 1 79.58 0.00 216.47 o -31 1 1 52.58 253.34 341.44 o -29 1 1 255.71 128.70 218.20 o -27 1 1 458.75 392.66 262.30 o -25 1 1 1876.61 1799.17 392.20 o -23 1 1 1518.79 1811.23 373.90 o -21 1 1 1587.41 2011.19 344.44 o -19 1 1 1141.15 1182.58 291.99 o -17 1 1 155.90 464.86 155.06 o -15 1 1 8212.42 8414.51 332.32 o -13 1 1 36534.42 35575.11 810.97 o -11 1 1 54664.68 57316.12 725.89 o -9 1 1 9455.10 10174.79 342.46 o -7 1 1 2100.48 2178.83 190.11 o -5 1 1 73105.50 76107.12 820.16 o -3 1 1 88555.74 92068.13 936.94 o -1 1 1 207285.39 205183.61 2107.45 o 1 1 1 13024.66 13388.46 312.13 o 3 1 1 6520.23 7039.55 178.92 o 5 1 1 5766.02 6139.00 208.12 o 7 1 1 16.06 22.07 69.44 o 9 1 1 53481.53 52537.77 834.98 o 11 1 1 74369.39 78893.59 961.17 o 13 1 1 2668.03 2958.22 226.16 o 15 1 1 1025.27 690.69 163.37 o 17 1 1 170.60 240.72 144.78 o 19 1 1 2182.68 1946.25 340.85 o 21 1 1 6744.19 6977.29 530.84 o 23 1 1 507.31 407.60 237.70 o 25 1 1 5.69 0.00 161.50 o 27 1 1 18.80 73.85 197.36 o 29 1 1 2.97 68.46 250.09 o 31 1 1 254.16 219.07 279.88 o 33 1 1 541.98 628.09 366.26 o -32 2 1 70.34 191.93 253.47 o -30 2 1 532.10 481.76 275.10 o -28 2 1 658.44 616.72 295.20 o -26 2 1 283.54 306.23 227.76 o -24 2 1 177.25 168.53 199.89 o -22 2 1 107.37 0.00 170.62 o -20 2 1 83.39 111.57 176.96 o -18 2 1 7051.53 7448.84 407.55 o -16 2 1 643.70 658.31 180.58 o -14 2 1 6446.04 6237.11 370.78 o -12 2 1 280.87 47.37 96.09 o -10 2 1 14513.74 13770.64 488.05 o -8 2 1 11196.73 11718.01 408.94 o -6 2 1 6093.07 5224.19 259.38 o -4 2 1 6195.67 5921.61 303.07 o -2 2 1 31.90 38.68 90.98 o 0 2 1 169214.55 177277.23 1460.34 o 2 2 1 3364.52 3401.32 237.11 o 4 2 1 5452.70 5156.89 301.59 o 6 2 1 22799.36 21843.12 437.13 o 8 2 1 76.90 36.17 78.60 o 10 2 1 9389.58 8999.11 343.15 o 12 2 1 35.10 53.12 96.36 o 14 2 1 2364.94 2331.33 232.40 o 16 2 1 223.08 232.00 137.79 o 18 2 1 5437.68 6049.92 373.08 o 20 2 1 783.04 832.93 264.67 o 22 2 1 3627.65 2998.91 390.79 o 24 2 1 847.58 845.03 293.72 o 26 2 1 631.31 819.23 309.62 o 28 2 1 117.95 139.65 225.77 o 30 2 1 84.24 235.33 265.51 o 32 2 1 151.20 22.17 256.11 o -31 3 1 20.71 0.00 199.50 o -29 3 1 28.80 0.00 214.57 o -27 3 1 37.52 26.52 192.24 o -25 3 1 766.43 637.74 274.43 o -23 3 1 4588.05 4945.82 483.14 o -21 3 1 56.72 0.00 163.22 o -19 3 1 121.61 87.80 144.06 o -17 3 1 781.46 930.49 216.22 o -15 3 1 1629.54 1693.15 232.67 o -13 3 1 7891.87 8215.28 274.09 o -11 3 1 12585.81 11365.70 354.05 o -9 3 1 4173.67 4721.25 308.56 o -7 3 1 4627.51 4402.39 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795.84 o 6 6 1 4129.94 4005.75 360.92 o 8 6 1 172.30 45.43 161.06 o 10 6 1 722.05 703.64 245.06 o 12 6 1 528.39 606.65 178.71 o 14 6 1 1116.76 1521.11 269.04 o 16 6 1 2182.06 2371.80 311.58 o 18 6 1 125.38 138.17 165.91 o 20 6 1 375.47 243.12 177.72 o 22 6 1 34.18 69.50 168.16 o 24 6 1 287.94 490.13 326.07 o 26 6 1 520.10 682.27 376.08 o 28 6 1 118.50 10.77 292.96 o -27 7 1 14.24 174.44 273.89 o -25 7 1 19.46 215.92 260.88 o -23 7 1 13.85 11.19 169.76 o -21 7 1 287.87 297.27 203.89 o -19 7 1 1557.17 2132.29 360.00 o -17 7 1 599.05 676.69 230.83 o -15 7 1 1.08 130.41 154.73 o -13 7 1 478.32 370.00 186.98 o -11 7 1 63.36 147.16 145.13 o -9 7 1 1302.79 1634.10 297.80 o -7 7 1 1969.05 2187.97 300.06 o -5 7 1 867.74 802.60 292.39 o -3 7 1 621.89 554.63 239.21 o -1 7 1 5904.32 4705.60 635.47 o 1 7 1 758.82 958.11 276.15 o 3 7 1 5418.42 6114.79 429.46 o 5 7 1 2157.50 2080.67 310.86 o 7 7 1 0.98 0.00 138.34 o 9 7 1 285.87 252.53 204.38 o 11 7 1 2238.09 2404.97 353.01 o 13 7 1 34.85 77.95 148.11 o 15 7 1 1066.79 1151.07 263.11 o 17 7 1 762.37 1093.78 267.22 o 19 7 1 0.04 280.84 194.76 o 21 7 1 40.14 143.57 184.47 o 23 7 1 19.48 204.63 230.30 o 25 7 1 2.49 0.00 240.17 o -24 8 1 187.24 431.41 362.60 o -22 8 1 235.10 504.29 314.49 o -20 8 1 297.51 194.07 241.08 o -18 8 1 756.91 1056.00 331.91 o -16 8 1 699.28 669.30 284.22 o -14 8 1 33.25 87.31 180.08 o -12 8 1 206.29 507.41 249.17 o -10 8 1 201.39 94.47 185.68 o -8 8 1 238.33 198.48 184.30 o -6 8 1 5589.85 6465.91 590.23 o -4 8 1 1997.05 1972.46 412.51 o -2 8 1 5.85 0.00 162.47 o 0 8 1 736.05 1096.71 335.33 o 2 8 1 1318.49 1305.87 357.82 o 4 8 1 2132.25 2033.86 392.52 o 6 8 1 1458.85 1616.14 531.35 o 8 8 1 152.09 284.61 234.79 o 10 8 1 104.49 108.33 196.64 o 12 8 1 887.94 1088.42 287.46 o 14 8 1 1207.69 1398.07 333.71 o 16 8 1 173.94 260.35 219.73 o 18 8 1 124.28 61.79 186.18 o 20 8 1 73.84 235.66 272.29 o 22 8 1 160.00 134.25 254.31 o 24 8 1 320.49 572.74 360.55 o -21 9 1 11.16 89.76 308.76 o -19 9 1 397.51 227.87 298.19 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