#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015672.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_2015672_Fobs loop_ _publ_author_name 'Boyd, Peter D.W.' 'Johns, Paul M.' 'Rickard, Clifton E.F.' _publ_section_title ; Bis(1-ferrocenylbutane-1,3-dionato-\k^2^O,O')copper(II) and bis(1,3-diferrocenylpropane-1,3-dionato-\k^2^O,O')copper(II) ; _journal_coeditor_code AV3044 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m590 _journal_page_last m593 _journal_volume 62 _journal_year 2006 _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 92.109 _cell_angle_gamma 90.000 _cell_length_a 29.6410 _cell_length_b 7.4132 _cell_length_c 10.5656 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file av3044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fecua in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.64 _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 6283.71 174.01 19.59 o 4 0 0 3165.67 3055.69 104.12 o 6 0 0 231975.19 188756.59 5481.89 o 8 0 0 1895.58 2244.07 84.00 o 10 0 0 9342.82 9900.51 306.72 o 12 0 0 11643.51 9770.97 303.72 o 14 0 0 5860.62 5458.61 97.86 o 16 0 0 55.79 96.72 17.30 o 18 0 0 19422.95 17351.55 279.89 o 20 0 0 5900.01 5669.92 103.22 o 22 0 0 3096.62 3121.14 65.39 o 24 0 0 13553.44 13160.65 218.74 o 26 0 0 7871.87 8341.72 146.23 o 28 0 0 428.60 546.58 39.77 o 30 0 0 12472.72 13888.50 427.52 o 32 0 0 6441.18 7273.44 261.94 o 34 0 0 91.66 259.42 53.65 o 36 0 0 3031.16 3860.95 152.65 o 38 0 0 1121.92 1443.75 97.24 o 1 1 0 2668.37 2822.78 48.24 o 3 1 0 2871.08 3274.29 54.60 o 5 1 0 690.02 699.92 18.96 o 7 1 0 1.08 30.97 12.89 o 9 1 0 2091.64 2176.24 35.72 o 11 1 0 2021.61 2021.66 34.42 o 13 1 0 939.46 1004.11 23.08 o 15 1 0 3204.21 3603.08 54.92 o 17 1 0 161.39 125.49 13.96 o 19 1 0 181.78 268.72 16.90 o 21 1 0 3.42 40.60 33.48 o 23 1 0 163.25 209.99 20.77 o 25 1 0 726.57 713.30 20.52 o 27 1 0 44.84 60.61 13.04 o 29 1 0 10.08 5.69 16.58 o 31 1 0 136.91 214.48 51.59 o 33 1 0 71.15 151.87 29.01 o 35 1 0 87.84 56.14 31.86 o 37 1 0 13.05 29.47 43.06 o 0 2 0 62792.57 62699.64 1275.01 o 2 2 0 20564.30 21549.76 315.63 o 4 2 0 7861.24 8165.87 130.35 o 6 2 0 51813.61 50675.64 730.76 o 8 2 0 411.07 355.56 13.38 o 10 2 0 4126.13 4613.36 66.02 o 12 2 0 46760.88 48563.35 682.45 o 14 2 0 5352.19 5551.60 105.31 o 16 2 0 3392.78 3624.24 74.62 o 18 2 0 27041.71 26053.50 445.87 o 20 2 0 6380.58 6171.94 118.19 o 22 2 0 2711.08 2739.36 77.87 o 24 2 0 7840.46 7762.57 277.42 o 26 2 0 4378.44 4369.78 119.20 o 28 2 0 355.15 378.63 25.26 o 30 2 0 6050.04 6555.69 208.84 o 32 2 0 3955.44 3959.29 140.06 o 34 2 0 1.90 10.13 20.72 o 36 2 0 3408.08 3653.08 234.77 o 1 3 0 2890.84 3003.57 52.84 o 3 3 0 2199.02 2372.43 44.03 o 5 3 0 736.88 715.24 21.07 o 7 3 0 60.70 29.10 15.57 o 9 3 0 1212.23 1314.19 30.11 o 11 3 0 22123.58 22997.76 338.77 o 13 3 0 254.67 335.13 17.80 o 15 3 0 16.05 17.35 17.30 o 17 3 0 6686.08 7356.85 168.71 o 19 3 0 4043.53 4161.53 105.98 o 21 3 0 2768.46 2881.67 81.98 o 23 3 0 2638.20 2594.42 76.56 o 25 3 0 342.71 312.20 30.48 o 27 3 0 333.39 320.65 33.44 o 29 3 0 1524.13 1395.58 51.99 o 31 3 0 1.84 -1.09 19.84 o 33 3 0 215.86 279.80 44.57 o 35 3 0 100.20 34.95 22.49 o 0 4 0 16462.52 15295.16 323.89 o 2 4 0 2186.69 2564.23 48.08 o 4 4 0 1410.19 1527.32 33.31 o 6 4 0 39362.20 39548.42 574.68 o 8 4 0 1468.21 1355.93 31.53 o 10 4 0 72.84 91.12 13.80 o 12 4 0 33342.52 32369.99 545.02 o 14 4 0 1884.37 1761.05 46.21 o 16 4 0 68.71 58.47 19.62 o 18 4 0 12802.15 12893.81 282.27 o 20 4 0 1132.22 1039.39 47.02 o 22 4 0 35.68 52.39 32.21 o 24 4 0 5560.17 5634.67 139.11 o 26 4 0 35.09 25.41 23.88 o 28 4 0 576.52 559.56 41.49 o 30 4 0 3793.79 3637.95 63.75 o 32 4 0 1045.97 986.41 35.60 o 34 4 0 188.89 251.83 51.35 o 1 5 0 872.28 910.63 26.29 o 3 5 0 10.78 -12.80 12.80 o 5 5 0 2680.53 2741.52 52.18 o 7 5 0 531.63 539.89 28.27 o 9 5 0 34.58 36.41 18.45 o 11 5 0 7399.02 7480.18 139.61 o 13 5 0 11.12 37.26 24.82 o 15 5 0 210.06 256.19 26.28 o 17 5 0 1834.65 1778.74 68.62 o 19 5 0 1332.81 1225.79 61.77 o 21 5 0 216.50 240.81 30.21 o 23 5 0 72.89 64.91 34.68 o 25 5 0 1905.53 1869.21 65.39 o 27 5 0 3.40 32.65 34.06 o 29 5 0 700.00 694.95 77.65 o 31 5 0 8.45 23.47 28.63 o 0 6 0 4036.59 4055.98 102.37 o 2 6 0 185.00 177.45 22.12 o 4 6 0 15.78 29.17 23.14 o 6 6 0 5212.52 5074.34 100.98 o 8 6 0 1620.37 1625.67 46.01 o 10 6 0 2037.63 2140.05 54.84 o 12 6 0 3535.89 3436.00 75.42 o 14 6 0 350.78 375.40 26.64 o 16 6 0 105.70 148.61 21.61 o 18 6 0 6081.55 5858.36 116.96 o 20 6 0 570.01 565.03 30.67 o 22 6 0 98.53 148.98 31.57 o 24 6 0 6272.13 6114.51 199.42 o 26 6 0 948.26 913.62 50.07 o 28 6 0 299.86 246.34 34.38 o 1 7 0 1186.86 1041.09 91.41 o 3 7 0 22.40 60.75 24.88 o 5 7 0 2559.06 2478.07 86.56 o 7 7 0 2061.81 2121.99 55.39 o 9 7 0 55.19 62.37 26.01 o 11 7 0 2141.48 2103.15 55.47 o 13 7 0 3273.79 3273.36 93.57 o 15 7 0 31.73 22.45 20.10 o 17 7 0 3156.01 3080.23 72.81 o 19 7 0 1125.68 1058.75 45.87 o 21 7 0 732.04 724.13 36.88 o 23 7 0 817.59 800.34 95.83 o 0 8 0 2587.58 2491.85 108.18 o 2 8 0 652.35 675.70 41.90 o 4 8 0 105.99 77.00 45.62 o 6 8 0 2949.14 2883.39 84.61 o 8 8 0 320.22 401.86 60.88 o 10 8 0 26.17 23.65 43.24 o 12 8 0 4291.58 4236.18 92.93 o 14 8 0 103.75 102.64 56.72 o 16 8 0 17.66 96.49 35.18 o 18 8 0 3053.22 2941.18 73.46 o 20 8 0 105.43 48.35 44.65 o 1 9 0 1762.71 1556.74 62.86 o 3 9 0 62.11 36.41 52.06 o 5 9 0 1229.91 1106.89 64.94 o 7 9 0 621.50 568.97 44.65 o 9 9 0 253.34 219.49 64.50 o 11 9 0 144.82 294.72 53.12 o 13 9 0 246.43 274.77 48.18 o -37 1 1 400.47 534.66 48.64 o -35 1 1 43.46 112.96 19.68 o -33 1 1 10432.86 11920.38 584.65 o -31 1 1 1023.61 1188.85 46.89 o -29 1 1 380.45 482.88 35.36 o -27 1 1 12827.29 13430.26 402.83 o -25 1 1 252.74 275.99 22.11 o -23 1 1 3070.52 3056.77 78.57 o -21 1 1 19050.41 17681.47 266.85 o -19 1 1 7827.47 7314.35 103.90 o -17 1 1 147.32 103.23 13.79 o -15 1 1 19015.83 15291.97 357.40 o -13 1 1 6631.79 5804.13 171.43 o -11 1 1 12307.04 11462.40 343.41 o -9 1 1 7895.08 7177.29 130.12 o -7 1 1 13893.23 12974.85 285.21 o -5 1 1 20940.24 22598.01 330.56 o -3 1 1 87670.41 91826.60 1147.17 o -1 1 1 97988.26 95556.98 2144.31 o 1 1 1 17165.27 17921.25 206.51 o 3 1 1 48392.97 46798.42 1451.40 o 5 1 1 42328.37 41185.60 567.22 o 7 1 1 3203.12 3793.23 77.88 o 9 1 1 19928.68 18881.71 311.98 o 11 1 1 66799.61 63767.17 783.04 o 13 1 1 2085.08 2231.23 81.59 o 15 1 1 11142.29 10856.19 142.48 o 17 1 1 45917.28 42786.45 530.26 o 19 1 1 595.91 518.44 18.52 o 21 1 1 14.48 23.17 13.26 o 23 1 1 15841.35 15817.77 205.13 o 25 1 1 474.08 538.90 21.37 o 27 1 1 71.30 119.96 19.40 o 29 1 1 10947.35 11649.32 381.13 o 31 1 1 130.71 134.77 20.85 o 33 1 1 756.51 845.35 58.46 o 35 1 1 6870.55 9090.84 213.76 o 37 1 1 294.03 463.37 41.97 o -36 2 1 52.57 71.34 34.87 o -34 2 1 394.38 407.24 27.72 o -32 2 1 433.50 450.16 26.09 o -30 2 1 459.19 441.71 26.73 o -28 2 1 151.69 132.92 20.96 o -26 2 1 2235.53 2293.19 79.19 o -24 2 1 484.49 466.17 22.30 o -22 2 1 5124.42 5015.93 93.74 o -20 2 1 0.57 0.82 12.97 o -18 2 1 765.69 781.79 39.93 o -16 2 1 3704.84 3791.62 171.74 o -14 2 1 1395.40 1493.09 39.00 o -12 2 1 2646.27 2623.60 56.51 o -10 2 1 4446.19 4423.91 73.83 o -8 2 1 547.24 597.45 19.69 o -6 2 1 974.96 1055.60 25.52 o -4 2 1 2679.59 2781.69 42.66 o -2 2 1 64.36 107.07 12.92 o 0 2 1 55407.84 57753.25 831.28 o 2 2 1 66295.26 68660.56 1121.51 o 4 2 1 198.54 255.37 13.54 o 6 2 1 8418.94 9025.49 133.19 o 8 2 1 2213.01 2232.13 35.90 o 10 2 1 3254.01 3576.55 56.29 o 12 2 1 548.02 567.02 18.38 o 14 2 1 8795.70 9354.64 157.91 o 16 2 1 0.99 37.70 13.05 o 18 2 1 768.31 743.63 22.96 o 20 2 1 17.38 66.38 22.89 o 22 2 1 111.92 110.73 48.35 o 24 2 1 47.91 59.83 22.02 o 26 2 1 1983.49 1753.83 59.65 o 28 2 1 2.55 18.67 36.00 o 30 2 1 278.85 275.85 30.15 o 32 2 1 261.24 255.80 23.96 o 34 2 1 0.77 18.59 27.94 o 36 2 1 270.80 223.75 46.18 o -35 3 1 38.62 -9.53 26.47 o -33 3 1 6145.86 6936.63 273.96 o -31 3 1 683.12 714.49 58.59 o -29 3 1 104.71 97.13 19.72 o -27 3 1 4735.91 4707.20 91.77 o -25 3 1 2706.63 2493.37 97.27 o -23 3 1 661.18 704.71 62.47 o -21 3 1 10528.74 11010.92 245.21 o -19 3 1 5328.54 5500.87 132.79 o -17 3 1 1593.01 1912.00 69.48 o -15 3 1 21134.28 21737.02 374.29 o -13 3 1 12677.45 12670.70 211.47 o -11 3 1 13655.72 14895.09 224.12 o -9 3 1 23869.06 23795.78 350.32 o -7 3 1 18931.81 18574.20 275.46 o -5 3 1 5746.39 6012.98 83.40 o -3 3 1 29485.36 28401.18 414.79 o -1 3 1 19538.91 18630.95 275.31 o 1 3 1 349.66 385.99 16.64 o 3 3 1 35579.57 35900.88 521.19 o 5 3 1 37654.74 37787.55 548.13 o 7 3 1 2794.99 3022.74 53.41 o 9 3 1 9979.49 9800.43 149.97 o 11 3 1 34519.22 33634.17 426.61 o 13 3 1 3695.69 3696.48 62.00 o 15 3 1 3092.44 2909.36 78.11 o 17 3 1 20820.11 20866.93 440.82 o 19 3 1 525.55 542.23 40.85 o 21 3 1 1565.17 1560.09 62.65 o 23 3 1 9740.96 9735.70 351.98 o 25 3 1 617.17 521.52 52.15 o 27 3 1 562.78 543.50 36.87 o 29 3 1 8469.89 7572.08 481.43 o 31 3 1 4.20 7.08 25.96 o 33 3 1 389.17 359.78 27.33 o 35 3 1 4529.76 5002.43 205.12 o -32 4 1 770.22 773.51 33.42 o -30 4 1 625.25 569.86 36.60 o -28 4 1 701.22 608.81 27.81 o -26 4 1 45.68 42.66 17.77 o -24 4 1 332.27 357.31 33.48 o -22 4 1 4968.34 4999.51 125.57 o -20 4 1 90.18 78.78 25.89 o -18 4 1 815.08 812.55 66.18 o -16 4 1 2197.58 2236.40 66.32 o -14 4 1 732.15 775.93 31.21 o -12 4 1 5874.00 6008.26 98.60 o -10 4 1 632.80 570.60 21.76 o -8 4 1 94.03 124.96 15.12 o -6 4 1 4231.82 4271.21 112.42 o -4 4 1 2026.12 1924.98 39.38 o -2 4 1 298.71 324.39 17.36 o 0 4 1 19079.36 19646.49 303.96 o 2 4 1 6.34 31.96 12.85 o 4 4 1 218.49 270.02 16.04 o 6 4 1 8871.85 9424.37 145.53 o 8 4 1 301.85 273.29 20.81 o 10 4 1 7991.48 8530.99 154.58 o 12 4 1 7.68 2.21 16.82 o 14 4 1 260.93 213.92 21.80 o 16 4 1 1047.79 1096.58 35.87 o 18 4 1 218.08 213.38 27.65 o 20 4 1 208.86 187.48 28.42 o 22 4 1 400.86 395.92 33.88 o 24 4 1 584.56 551.63 37.95 o 26 4 1 1107.25 1107.83 49.85 o 28 4 1 44.41 21.65 59.03 o 30 4 1 714.94 622.23 40.85 o 32 4 1 10.24 78.83 32.51 o 34 4 1 52.12 190.95 62.12 o -31 5 1 424.84 418.24 64.64 o -29 5 1 63.17 25.56 18.50 o -27 5 1 8909.01 8270.30 222.35 o -25 5 1 2571.13 2740.85 84.79 o -23 5 1 48.24 26.73 24.24 o -21 5 1 11064.66 10814.82 243.70 o -19 5 1 1579.43 1606.03 47.40 o -17 5 1 341.61 296.34 24.40 o -15 5 1 7554.34 7742.33 145.56 o -13 5 1 4630.89 4623.03 94.11 o -11 5 1 1039.52 1158.48 37.99 o -9 5 1 12040.98 12248.07 217.24 o -7 5 1 8485.71 8401.58 167.40 o -5 5 1 24.61 14.76 13.59 o -3 5 1 7096.86 7235.27 116.11 o -1 5 1 6019.86 5895.39 96.91 o 1 5 1 742.14 657.32 23.26 o 3 5 1 12060.44 12031.63 184.10 o 5 5 1 13139.56 12827.57 225.36 o 7 5 1 32.04 26.68 17.53 o 9 5 1 3911.24 3811.36 79.06 o 11 5 1 5787.40 5520.93 107.32 o 13 5 1 1695.65 1752.97 61.35 o 15 5 1 897.03 817.20 32.85 o 17 5 1 7829.76 7808.86 146.68 o 19 5 1 189.26 184.22 28.77 o 21 5 1 1736.83 1732.39 62.76 o 23 5 1 8540.64 8071.21 215.04 o 25 5 1 236.45 220.14 30.22 o 27 5 1 408.02 386.22 62.91 o 29 5 1 4942.45 4782.57 171.18 o 31 5 1 85.96 69.24 40.59 o -28 6 1 1535.12 1471.45 53.90 o -24 6 1 3.60 81.34 33.88 o -22 6 1 4610.63 4743.39 123.85 o -20 6 1 425.16 415.24 27.66 o -18 6 1 1157.98 1161.47 46.03 o -16 6 1 5299.68 5450.15 109.89 o -14 6 1 885.77 865.93 35.38 o -12 6 1 3902.98 3792.57 81.27 o -10 6 1 1952.49 2000.97 65.82 o -8 6 1 129.82 144.05 22.13 o -6 6 1 1943.12 1985.94 52.11 o -4 6 1 716.87 753.82 56.43 o -2 6 1 593.43 616.79 24.26 o 0 6 1 12.14 36.35 19.35 o 2 6 1 1245.43 1391.59 41.51 o 4 6 1 354.17 383.27 43.42 o 6 6 1 1804.97 1752.08 46.96 o 8 6 1 1755.53 1740.21 47.32 o 10 6 1 508.19 545.17 29.74 o 12 6 1 3090.24 3066.20 69.17 o 14 6 1 2507.98 2426.37 59.10 o 16 6 1 967.64 953.73 35.90 o 18 6 1 2798.44 2651.37 64.08 o 20 6 1 433.36 390.89 33.75 o 22 6 1 512.03 550.88 40.68 o 24 6 1 1157.61 1227.51 55.27 o 26 6 1 349.14 260.07 33.13 o 28 6 1 1677.09 1554.38 119.65 o -23 7 1 72.38 28.14 39.62 o -21 7 1 2006.23 2042.12 84.29 o -19 7 1 854.95 878.67 63.02 o -17 7 1 0.44 19.97 24.83 o -15 7 1 3199.70 3077.28 72.04 o -13 7 1 2016.79 2116.97 90.04 o -11 7 1 621.09 638.32 48.58 o -9 7 1 6632.12 6494.39 127.15 o -7 7 1 4476.79 4551.41 95.66 o -5 7 1 100.70 175.80 31.10 o -3 7 1 2346.91 2320.56 72.31 o -1 7 1 5090.77 5193.08 127.38 o 1 7 1 1529.47 1500.29 55.40 o 3 7 1 559.12 540.09 28.21 o 5 7 1 5008.36 5027.32 101.89 o 7 7 1 225.93 207.68 24.09 o 9 7 1 2255.30 2246.64 57.71 o 11 7 1 2570.23 2510.92 62.68 o 13 7 1 239.71 239.52 26.18 o 15 7 1 2767.90 2785.44 66.83 o 17 7 1 1592.00 1713.68 51.85 o 19 7 1 36.87 10.77 25.00 o 21 7 1 2105.42 2223.52 128.39 o 23 7 1 2334.29 2299.62 83.21 o -20 8 1 8.03 -36.00 36.00 o -18 8 1 110.23 89.05 23.10 o -16 8 1 464.47 442.75 30.70 o -14 8 1 0.81 17.67 27.73 o -12 8 1 36.65 15.57 26.53 o -10 8 1 1460.68 1528.14 59.71 o -8 8 1 289.02 374.26 38.67 o -6 8 1 1615.79 1638.31 61.64 o -4 8 1 3358.36 3215.58 91.47 o -2 8 1 244.54 292.66 37.00 o 0 8 1 2485.31 2535.54 147.80 o 2 8 1 4314.73 4134.07 109.38 o 4 8 1 1016.58 942.30 48.92 o 6 8 1 2309.78 2357.94 75.36 o 8 8 1 1985.26 2024.36 56.57 o 10 8 1 3.77 66.81 26.27 o 12 8 1 1166.78 1128.16 40.55 o 14 8 1 2088.43 2089.97 102.80 o 16 8 1 22.58 -0.37 25.87 o 18 8 1 670.37 659.23 44.44 o 20 8 1 386.33 374.84 50.83 o -13 9 1 1207.71 1054.09 70.94 o -11 9 1 129.76 191.86 42.09 o -9 9 1 1226.46 1353.92 61.76 o -7 9 1 941.33 981.92 53.20 o -5 9 1 436.16 488.97 42.35 o -3 9 1 291.82 310.12 35.04 o -1 9 1 151.36 138.66 78.88 o 1 9 1 393.17 435.57 68.83 o 3 9 1 34.00 127.67 31.01 o 5 9 1 274.81 406.23 36.98 o 7 9 1 38.65 50.25 26.56 o 9 9 1 567.84 561.90 65.38 o 13 9 1 38.46 31.59 37.94 o -36 0 2 3052.37 4467.29 219.54 o -34 0 2 8574.26 10570.39 757.53 o -32 0 2 129.90 133.24 41.30 o -30 0 2 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