#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015407.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_2015407_Fobs loop_ _publ_author_name 'Cort\'es, Piedad' 'Atria, Ana Mar\'ia' 'Garland, Mar\'ia Teresa' 'Baggio, Ricardo' _publ_section_title ; Three oxo complexes with a tetranuclear [Cu~4~(\m~2~-Cl)~6~(\m~4~-O)] unit ; _journal_coeditor_code DN3008 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m311 _journal_page_last m314 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.877 _cell_angle_gamma 90.000 _cell_length_a 10.2454 _cell_length_b 17.8260 _cell_length_c 19.5570 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file dn3008IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3 in space group P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 253.00 312.05 33.54 o 4 0 0 16205.67 15713.73 274.10 o 6 0 0 4196.64 3865.81 158.61 o 8 0 0 4419.97 5150.41 214.44 o 10 0 0 306.95 576.58 152.58 o 12 0 0 21.06 20.55 79.17 o 1 1 0 24176.10 25384.96 209.90 o 2 1 0 352.26 389.22 40.54 o 3 1 0 26887.17 27280.69 253.50 o 4 1 0 2169.37 1985.01 63.21 o 5 1 0 3413.67 3224.46 92.77 o 6 1 0 5295.19 5329.94 130.05 o 7 1 0 15.77 -8.19 30.32 o 8 1 0 58.02 132.79 41.38 o 9 1 0 994.99 1011.19 82.10 o 10 1 0 87.99 123.63 55.27 o 11 1 0 194.59 181.71 75.80 o 12 1 0 151.69 212.80 83.45 o 0 2 0 102427.44 113280.30 993.54 o 1 2 0 49063.22 53334.91 429.54 o 2 2 0 2690.54 2708.83 50.18 o 3 2 0 4537.68 5259.26 112.58 o 4 2 0 1023.17 770.23 39.96 o 5 2 0 10195.39 9666.24 161.81 o 6 2 0 300.37 356.17 44.50 o 7 2 0 5092.29 5028.99 137.34 o 8 2 0 1975.86 1783.84 90.77 o 9 2 0 1201.53 1050.11 94.48 o 10 2 0 1834.05 1919.47 140.76 o 11 2 0 97.38 127.53 83.02 o 12 2 0 135.98 187.99 109.13 o 1 3 0 7524.43 7938.02 122.26 o 2 3 0 5800.63 5766.78 96.80 o 3 3 0 4829.46 4917.20 79.78 o 4 3 0 41550.42 41998.36 451.96 o 5 3 0 4783.01 5008.98 229.28 o 6 3 0 295.80 380.15 45.56 o 7 3 0 1357.79 1466.50 79.19 o 8 3 0 1671.44 1675.77 107.76 o 9 3 0 18.84 130.00 53.40 o 10 3 0 874.25 965.62 143.35 o 11 3 0 91.34 38.97 69.85 o 12 3 0 343.06 399.19 134.98 o 0 4 0 7.94 17.22 10.22 o 1 4 0 7207.60 7064.51 99.61 o 2 4 0 146.08 137.39 22.31 o 3 4 0 21703.47 21139.05 191.23 o 4 4 0 2937.82 3082.16 72.69 o 5 4 0 256.41 275.34 37.98 o 6 4 0 6632.67 6515.08 140.83 o 7 4 0 15276.27 14813.09 293.05 o 8 4 0 18.04 149.45 51.42 o 9 4 0 2680.71 2509.90 177.59 o 10 4 0 3393.47 3499.68 218.47 o 11 4 0 42.17 103.55 90.45 o 1 5 0 24544.97 27370.08 227.99 o 2 5 0 16408.63 16128.05 192.88 o 3 5 0 4202.00 3944.03 96.66 o 4 5 0 13419.86 13769.51 258.79 o 5 5 0 7655.96 7267.34 124.96 o 6 5 0 2576.52 2733.82 115.84 o 7 5 0 1654.22 1498.58 168.25 o 8 5 0 88.51 108.28 46.42 o 9 5 0 90.72 142.47 77.46 o 10 5 0 424.93 372.23 91.87 o 11 5 0 138.58 188.89 75.03 o 0 6 0 8907.05 8100.73 153.55 o 1 6 0 4249.74 4636.62 91.17 o 2 6 0 33246.69 33963.97 278.08 o 3 6 0 813.89 834.63 49.28 o 4 6 0 2666.66 2390.41 86.06 o 5 6 0 3722.12 3805.11 118.00 o 6 6 0 8813.53 8381.29 772.50 o 7 6 0 1.52 8.71 35.48 o 8 6 0 602.23 605.74 111.52 o 9 6 0 1492.25 1687.09 212.64 o 10 6 0 802.62 920.62 147.16 o 11 6 0 26.32 56.44 70.37 o 1 7 0 508.85 491.20 27.71 o 2 7 0 3020.78 2720.56 84.03 o 3 7 0 617.03 475.91 47.66 o 4 7 0 10.54 -10.78 23.34 o 5 7 0 4697.89 5026.06 136.94 o 6 7 0 220.08 226.08 58.71 o 7 7 0 2866.17 2529.94 165.80 o 8 7 0 1644.27 1843.52 217.86 o 9 7 0 6.43 -10.65 60.53 o 10 7 0 405.69 266.56 101.86 o 11 7 0 105.08 174.89 86.11 o 0 8 0 1878.14 1708.86 69.97 o 1 8 0 1146.59 989.78 44.48 o 2 8 0 2063.03 1903.02 78.05 o 3 8 0 1262.42 1392.28 67.80 o 4 8 0 619.35 728.44 55.15 o 5 8 0 2.16 -8.91 25.78 o 6 8 0 2809.14 2737.29 142.70 o 7 8 0 4004.28 3869.36 207.04 o 8 8 0 1.39 1.37 63.98 o 9 8 0 2163.50 2050.58 171.74 o 10 8 0 412.47 534.49 109.36 o 11 8 0 1369.28 1237.54 154.74 o 1 9 0 683.14 609.25 35.39 o 2 9 0 1298.60 1192.34 52.70 o 3 9 0 5418.92 5296.85 175.70 o 4 9 0 2035.83 2099.52 84.46 o 5 9 0 3397.71 3418.08 160.48 o 6 9 0 6137.62 5990.74 214.35 o 7 9 0 2780.17 2690.29 159.43 o 8 9 0 3055.17 2737.02 188.85 o 9 9 0 87.25 161.25 84.08 o 10 9 0 1116.13 1161.05 173.74 o 11 9 0 125.79 27.40 196.57 o 0 10 0 1196.18 1166.29 94.71 o 1 10 0 34.78 25.80 17.76 o 2 10 0 2050.67 1923.80 104.48 o 3 10 0 76.94 97.70 22.38 o 4 10 0 1712.25 1814.89 111.79 o 5 10 0 1816.71 1818.22 113.73 o 6 10 0 2333.91 2223.69 133.76 o 7 10 0 1388.08 1303.86 218.43 o 8 10 0 1392.00 1400.07 161.88 o 9 10 0 3344.31 3347.30 227.61 o 10 10 0 91.13 104.77 77.75 o 1 11 0 22.62 14.56 23.77 o 2 11 0 2056.26 2156.86 117.94 o 3 11 0 3083.02 3071.63 136.89 o 4 11 0 1144.98 1165.37 92.72 o 5 11 0 2722.59 2297.31 189.77 o 6 11 0 2160.10 2141.32 150.78 o 7 11 0 341.25 380.46 82.86 o 8 11 0 484.58 397.51 102.04 o 9 11 0 2.91 141.21 85.05 o 10 11 0 54.52 242.85 130.45 o 0 12 0 8302.21 8240.19 191.91 o 1 12 0 772.16 909.82 124.51 o 2 12 0 4207.42 4084.23 179.53 o 3 12 0 2456.83 2162.44 118.84 o 4 12 0 16093.48 15501.45 333.62 o 5 12 0 1056.55 976.38 101.62 o 6 12 0 22.19 92.12 54.07 o 7 12 0 59.26 62.27 48.96 o 8 12 0 1257.74 1269.75 142.59 o 9 12 0 365.90 184.30 80.28 o 10 12 0 609.63 393.12 93.60 o 1 13 0 4386.27 4285.82 276.93 o 2 13 0 75.18 132.19 41.58 o 3 13 0 1575.56 1595.85 109.32 o 4 13 0 3625.46 3561.38 162.58 o 5 13 0 3264.10 3265.09 163.43 o 6 13 0 270.54 248.19 70.78 o 7 13 0 467.78 460.92 86.06 o 8 13 0 72.18 48.83 58.30 o 9 13 0 87.33 130.81 76.72 o 0 14 0 332.69 298.16 104.75 o 1 14 0 395.16 442.35 54.95 o 2 14 0 2691.51 2695.15 130.84 o 3 14 0 2090.18 1982.17 117.06 o 4 14 0 690.05 665.84 92.79 o 5 14 0 5246.87 5089.46 208.00 o 6 14 0 54.92 77.78 50.20 o 7 14 0 145.50 130.95 57.79 o 8 14 0 1713.38 1600.98 142.11 o 9 14 0 352.60 383.93 95.22 o 1 15 0 955.97 992.26 95.36 o 2 15 0 18.35 94.25 39.89 o 3 15 0 91.79 58.17 52.47 o 4 15 0 23.86 16.57 45.77 o 5 15 0 55.57 89.10 56.14 o 6 15 0 2981.25 2802.26 160.71 o 7 15 0 104.08 139.59 60.04 o 8 15 0 149.98 220.93 65.04 o 0 16 0 1872.62 1952.52 231.19 o 1 16 0 471.36 687.09 126.69 o 2 16 0 4816.00 4884.53 178.70 o 3 16 0 1260.73 1282.94 101.66 o 4 16 0 2.11 -30.17 45.74 o 5 16 0 1033.51 1296.95 124.38 o 6 16 0 115.78 121.72 61.37 o 7 16 0 669.70 872.97 121.79 o 1 17 0 268.05 204.07 76.29 o 2 17 0 1780.52 1774.39 165.82 o 3 17 0 23.78 -3.92 38.16 o 4 17 0 1144.84 1495.61 191.80 o 5 17 0 524.22 529.78 84.89 o 6 17 0 2.20 62.29 53.35 o 7 17 0 33.51 -49.28 52.25 o 0 18 0 26.79 89.44 94.57 o 1 18 0 715.03 763.52 191.75 o 2 18 0 6258.60 6817.58 348.72 o 3 18 0 16.14 184.26 113.28 o 4 18 0 277.28 272.03 137.18 o 5 18 0 295.04 336.32 67.11 o 6 18 0 741.45 950.25 117.62 o 1 19 0 80.79 239.32 78.45 o 2 19 0 525.28 681.10 125.75 o 3 19 0 982.72 878.55 141.87 o 4 19 0 207.65 215.61 113.55 o 5 19 0 9.35 -50.72 51.44 o 0 20 0 92.44 235.20 115.73 o 1 20 0 494.87 574.74 192.85 o 2 20 0 458.90 352.96 110.51 o 3 20 0 351.58 246.43 91.71 o 4 20 0 0.32 83.04 83.29 o 1 21 0 14.81 129.33 71.43 o -11 0 1 204.72 191.98 107.76 o -9 0 1 1.02 25.60 57.45 o -7 0 1 10.75 45.50 48.65 o -5 0 1 8558.10 7718.98 210.86 o -3 0 1 441.81 497.95 73.95 o -1 0 1 83228.19 97517.61 1245.64 o 1 0 1 34908.67 46475.45 445.90 o 3 0 1 19211.21 21509.37 306.54 o 5 0 1 12052.06 13461.40 280.40 o 7 0 1 10687.33 11441.23 305.70 o 9 0 1 106.74 58.98 57.18 o 11 0 1 1954.44 2296.76 238.89 o -12 1 1 5.14 92.39 62.06 o -11 1 1 162.50 279.14 85.21 o -10 1 1 143.61 185.61 56.53 o -9 1 1 954.90 1023.93 85.52 o -8 1 1 638.43 662.58 70.84 o -7 1 1 12080.71 12089.22 218.34 o -6 1 1 977.31 1151.91 65.98 o -5 1 1 30444.39 29272.60 313.25 o -4 1 1 6026.46 5390.27 107.60 o -3 1 1 4314.58 4697.26 139.17 o -2 1 1 6208.97 6808.56 163.16 o -1 1 1 59508.08 67444.28 520.28 o 1 1 1 36101.82 38604.25 327.07 o 2 1 1 461.83 412.77 20.71 o 3 1 1 1654.05 1728.13 53.06 o 4 1 1 193.80 177.97 25.21 o 5 1 1 16768.35 16474.46 219.94 o 6 1 1 705.63 662.15 54.79 o 7 1 1 7.74 126.13 106.25 o 8 1 1 61.60 62.90 40.14 o 9 1 1 541.92 588.45 106.25 o 10 1 1 1322.07 1362.77 104.30 o 11 1 1 1010.97 1088.49 123.97 o 12 1 1 3.89 75.50 88.24 o -12 2 1 121.04 32.21 92.09 o -11 2 1 1.11 -42.01 42.21 o -10 2 1 162.58 188.42 76.29 o -9 2 1 1240.49 1289.22 115.60 o -8 2 1 56.69 172.37 58.55 o -7 2 1 379.67 516.34 58.55 o -6 2 1 4789.00 4774.95 123.68 o -5 2 1 74.53 89.91 27.96 o -4 2 1 481.19 850.82 131.69 o -3 2 1 774.69 726.53 117.80 o -2 2 1 68.80 99.97 26.29 o -1 2 1 53781.88 60721.58 476.48 o 0 2 1 56662.58 65514.50 619.92 o 1 2 1 6182.98 6241.95 99.39 o 2 2 1 1523.53 1830.71 43.67 o 3 2 1 6492.37 5130.47 88.60 o 4 2 1 284.58 299.94 30.53 o 5 2 1 3.83 31.90 22.56 o 6 2 1 1270.68 1382.96 67.44 o 7 2 1 6974.33 6584.19 156.97 o 8 2 1 1552.82 2031.04 97.99 o 9 2 1 2883.10 2878.75 139.41 o 10 2 1 18.78 167.12 58.12 o 11 2 1 58.75 17.24 40.27 o 12 2 1 0.24 -24.18 92.09 o -12 3 1 25.69 -87.19 97.88 o -11 3 1 1812.28 1907.43 234.37 o -10 3 1 19.64 89.64 54.91 o -9 3 1 486.76 626.31 84.89 o -8 3 1 170.35 97.72 53.06 o -7 3 1 4198.35 4181.30 125.14 o -6 3 1 420.01 452.52 50.88 o -5 3 1 30130.34 31373.99 328.24 o -4 3 1 232.69 208.82 35.61 o -3 3 1 1211.97 1262.26 64.31 o -2 3 1 1179.57 1032.78 49.75 o -1 3 1 5850.60 6042.27 104.50 o 0 3 1 94.03 113.75 18.46 o 1 3 1 20.93 67.02 17.24 o 2 3 1 9517.26 10064.19 213.48 o 3 3 1 1822.99 1871.46 85.68 o 4 3 1 15660.72 15340.36 187.63 o 5 3 1 12451.35 12189.78 182.05 o 6 3 1 3741.41 3627.34 105.65 o 7 3 1 9.65 19.83 31.65 o 8 3 1 3733.09 3331.27 145.54 o 9 3 1 718.04 735.06 95.90 o 10 3 1 320.27 453.18 68.91 o 11 3 1 71.61 173.77 82.39 o -11 4 1 197.84 112.17 84.51 o -10 4 1 1083.29 1043.94 163.30 o -9 4 1 2873.79 2927.51 147.16 o -8 4 1 213.95 235.13 79.31 o -7 4 1 1777.02 1636.01 100.42 o -6 4 1 2082.32 2089.91 163.43 o -5 4 1 21826.71 21728.60 258.09 o -4 4 1 3612.96 3625.95 80.93 o -3 4 1 444.10 492.84 40.32 o -2 4 1 9982.91 9225.28 156.12 o -1 4 1 26468.93 29337.89 243.46 o 0 4 1 9730.74 9896.01 123.63 o 1 4 1 6260.80 5655.34 83.58 o 2 4 1 110479.41 116538.36 801.97 o 3 4 1 5432.98 5657.73 84.51 o 4 4 1 1659.07 1611.92 76.02 o 5 4 1 20181.06 19428.10 236.98 o 6 4 1 4117.47 3924.92 179.26 o 7 4 1 534.19 604.99 76.99 o 8 4 1 44.47 19.18 38.74 o 9 4 1 5602.74 5636.93 353.27 o 10 4 1 1002.79 729.23 120.28 o 11 4 1 184.22 131.22 123.29 o -11 5 1 97.47 65.80 121.65 o -10 5 1 712.01 559.50 121.22 o -9 5 1 887.89 984.33 95.85 o -8 5 1 970.77 904.39 99.25 o -7 5 1 42.60 44.05 47.43 o -6 5 1 3790.77 3879.60 235.60 o -5 5 1 22289.57 23244.94 250.73 o -4 5 1 20257.51 20292.96 208.52 o -3 5 1 353.83 347.91 40.21 o -2 5 1 11860.99 12376.31 164.20 o -1 5 1 3474.85 3111.95 61.91 o 0 5 1 2224.92 2519.36 62.04 o 1 5 1 23319.76 24218.17 227.39 o 2 5 1 9836.22 9334.96 131.51 o 3 5 1 18389.84 19285.83 253.25 o 4 5 1 39128.86 40075.05 325.72 o 5 5 1 653.64 701.75 43.76 o 6 5 1 762.61 1036.83 93.47 o 7 5 1 1336.11 1463.62 91.85 o 8 5 1 4218.54 4235.80 161.79 o 9 5 1 397.34 469.20 105.08 o 10 5 1 1220.04 959.43 135.97 o 11 5 1 56.27 25.89 72.04 o -11 6 1 15.42 32.15 63.26 o -10 6 1 1513.96 1683.94 159.63 o -9 6 1 310.27 206.81 74.67 o -8 6 1 735.94 793.19 82.50 o -7 6 1 13533.16 13230.86 540.90 o -6 6 1 363.95 386.50 98.55 o -5 6 1 1815.82 1675.77 109.11 o -4 6 1 131.88 136.33 34.08 o -3 6 1 14992.81 14810.75 209.81 o -2 6 1 8996.47 9037.40 128.74 o -1 6 1 8057.42 8280.08 137.84 o 0 6 1 2143.55 1900.45 53.73 o 1 6 1 1851.48 1823.37 54.57 o 2 6 1 1645.52 1400.34 50.72 o 3 6 1 1537.05 1547.52 121.04 o 4 6 1 232.42 235.38 41.40 o 5 6 1 6556.13 6205.21 150.15 o 6 6 1 1780.47 1505.04 108.03 o 7 6 1 3341.93 3551.84 256.76 o 8 6 1 16.69 84.76 57.85 o 9 6 1 1377.46 1238.89 159.79 o 10 6 1 1745.01 2050.27 173.07 o 11 6 1 34.77 41.42 71.36 o -11 7 1 183.25 314.87 103.42 o -10 7 1 72.56 171.49 82.46 o -9 7 1 1533.12 1405.09 142.63 o -8 7 1 218.79 141.60 84.53 o -7 7 1 147.13 149.66 47.43 o -6 7 1 9863.55 9942.50 213.88 o -5 7 1 3333.30 3203.99 112.89 o -4 7 1 3487.62 3596.03 110.17 o -3 7 1 5554.04 5499.57 127.32 o -2 7 1 47416.42 51395.89 427.67 o -1 7 1 42973.01 44874.59 337.33 o 0 7 1 13099.03 14214.07 205.10 o 1 7 1 40.26 77.55 15.89 o 2 7 1 85.49 127.68 22.98 o 3 7 1 8381.75 8381.22 147.70 o 4 7 1 589.59 449.08 42.73 o 5 7 1 6.83 35.23 24.88 o 6 7 1 9329.30 9015.52 193.42 o 7 7 1 1515.68 1485.91 145.02 o 8 7 1 3223.04 2835.12 190.13 o 9 7 1 231.60 206.59 71.45 o 10 7 1 154.09 268.45 90.47 o 11 7 1 225.53 248.01 169.20 o -11 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139.17 o -1 9 1 1166.79 1317.43 50.27 o 0 9 1 11482.45 12049.89 146.93 o 1 9 1 921.80 942.39 42.32 o 2 9 1 2341.89 2434.89 58.66 o 3 9 1 2273.08 2114.04 79.33 o 4 9 1 4121.17 3969.94 163.48 o 5 9 1 46.55 17.22 43.85 o 6 9 1 1520.56 1560.04 112.47 o 7 9 1 134.68 204.85 107.90 o 8 9 1 334.24 283.96 88.22 o 9 9 1 735.55 726.80 243.71 o 10 9 1 538.69 460.11 105.89 o -10 10 1 2159.63 1968.41 348.45 o -9 10 1 50.59 42.10 66.32 o -8 10 1 998.65 976.70 171.00 o -7 10 1 2946.89 3122.77 169.02 o -6 10 1 2750.34 2652.35 147.61 o -5 10 1 71.96 38.94 42.73 o -4 10 1 569.52 587.93 58.87 o -3 10 1 8111.27 8406.01 149.97 o -2 10 1 1372.80 1262.68 52.65 o -1 10 1 2263.48 2359.19 68.95 o 0 10 1 212.68 229.46 26.70 o 1 10 1 7984.38 7737.73 124.08 o 2 10 1 3831.64 3760.68 106.12 o 3 10 1 9626.84 9492.16 229.55 o 4 10 1 7.79 40.41 44.71 o 5 10 1 1280.89 1401.56 107.33 o 6 10 1 383.38 409.05 75.50 o 7 10 1 5068.81 5133.91 212.57 o 8 10 1 1592.16 1745.01 161.07 o 9 10 1 164.98 141.71 83.58 o 10 10 1 959.57 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69.47 o -1 6 22 27.20 86.49 57.25 o 0 6 22 1015.64 1217.89 122.51 o 1 6 22 267.77 216.58 322.07 o -1 0 23 2.87 73.23 124.67 o -2 1 23 102.47 105.85 88.96 o -1 1 23 283.60 371.21 109.88 o 0 1 23 2.87 118.07 51.12 o -2 2 23 56.23 66.39 66.25 o -1 2 23 1.56 -24.78 61.46 o 0 2 23 16.12 66.66 57.83 o -1 3 23 7.31 107.04 59.47 o