#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015673.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_2015673_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.670 _cell_angle_beta 78.617 _cell_angle_gamma 76.987 _cell_length_a 11.9182 _cell_length_b 12.8881 _cell_length_c 12.9097 _exptl_crystal_F_000 958.00 _reflns_d_resolution_high 0.8005 _[local]_cod_data_source_file av3044IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cufcm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 333.59 _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' 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 1 0 0 88.55 270.41 14.73 o 2 0 0 86197.45 102646.32 2960.35 o 3 0 0 29642.18 36531.52 907.58 o 4 0 0 3401.29 3851.06 105.54 o 5 0 0 4542.87 5022.39 162.31 o 6 0 0 464.50 546.27 28.94 o 7 0 0 16060.89 16716.07 426.90 o 8 0 0 3706.72 4196.52 149.46 o 9 0 0 567.44 551.92 41.72 o 10 0 0 3804.87 4253.30 163.59 o 11 0 0 890.69 1138.97 93.25 o 12 0 0 17.93 74.52 65.77 o 13 0 0 18.79 53.49 50.37 o 14 0 0 1396.48 1537.98 111.15 o -13 1 0 33.01 24.14 52.24 o -12 1 0 2580.74 2493.99 160.48 o -11 1 0 1340.13 1368.37 74.86 o -10 1 0 2880.87 3128.40 127.95 o -9 1 0 4822.64 5096.41 190.73 o -8 1 0 3101.06 3381.35 201.28 o -7 1 0 2954.04 3079.53 94.88 o -6 1 0 1821.65 2144.51 93.16 o -5 1 0 2190.79 2409.10 72.16 o -4 1 0 85.90 112.16 14.50 o -3 1 0 1522.12 1865.17 63.24 o -2 1 0 3699.83 4122.71 82.35 o -1 1 0 422.89 491.61 16.48 o 0 1 0 802.13 591.10 83.17 o 1 1 0 256.01 385.81 30.08 o 2 1 0 3619.61 4346.54 133.64 o 3 1 0 840.96 1016.41 41.14 o 4 1 0 934.32 1076.04 63.80 o 5 1 0 451.78 405.25 22.97 o 6 1 0 46.04 23.16 14.61 o 7 1 0 1642.25 1619.03 55.73 o 8 1 0 0.36 10.41 16.24 o 9 1 0 1876.42 2039.69 70.29 o 10 1 0 598.63 649.41 75.97 o 11 1 0 2050.06 2147.85 134.25 o 12 1 0 710.78 696.45 69.52 o 13 1 0 920.24 1127.52 92.83 o 14 1 0 2041.49 1949.90 146.53 o -13 2 0 14.89 12.07 50.58 o -12 2 0 919.31 999.30 85.13 o -11 2 0 563.68 602.03 76.91 o -10 2 0 301.29 317.53 49.62 o -9 2 0 1366.59 1482.88 75.06 o -8 2 0 8748.50 10208.95 348.48 o -7 2 0 1295.81 1601.95 177.13 o -6 2 0 7.57 21.31 12.55 o -5 2 0 21131.46 22761.20 431.53 o -4 2 0 235.24 168.58 14.56 o -3 2 0 14770.20 17235.21 380.31 o -2 2 0 9374.54 10092.19 259.50 o -1 2 0 79613.38 84299.98 1822.30 o 0 2 0 27319.56 25665.52 558.98 o 1 2 0 7846.82 7358.96 209.91 o 2 2 0 99230.20 98813.84 2436.77 o 3 2 0 2637.59 2929.05 96.03 o 4 2 0 11445.33 13583.42 403.09 o 5 2 0 4318.29 4606.35 146.76 o 6 2 0 8785.16 8719.55 227.45 o 7 2 0 1382.81 1422.39 62.18 o 8 2 0 280.81 290.64 23.61 o 9 2 0 12614.63 13798.96 419.26 o 10 2 0 735.11 778.82 46.69 o 11 2 0 505.84 450.63 61.82 o 12 2 0 604.90 607.78 84.51 o 13 2 0 742.70 716.43 81.80 o 14 2 0 0.30 -36.01 48.29 o -13 3 0 584.19 479.77 69.73 o -12 3 0 1766.72 1741.98 90.56 o -11 3 0 550.75 484.27 93.67 o -10 3 0 4417.52 4488.38 172.59 o -9 3 0 112.75 111.58 31.91 o -8 3 0 3904.79 4278.84 164.50 o -7 3 0 1092.51 1187.80 65.96 o -6 3 0 4806.31 5691.54 143.91 o -5 3 0 1888.73 2176.51 91.90 o -4 3 0 4452.82 5125.82 121.90 o -3 3 0 20.72 28.31 15.56 o -2 3 0 1616.13 1792.10 55.85 o -1 3 0 875.74 915.29 29.70 o 0 3 0 1389.82 1303.40 36.90 o 1 3 0 251.25 233.02 18.87 o 2 3 0 5622.85 5490.11 126.22 o 3 3 0 90.95 107.75 15.27 o 4 3 0 4243.80 4546.53 144.56 o 5 3 0 3654.99 4075.89 132.37 o 6 3 0 1441.80 1390.36 57.45 o 7 3 0 13.52 34.45 15.62 o 8 3 0 1873.55 1966.08 161.76 o 9 3 0 2741.68 2897.37 106.02 o 10 3 0 1196.84 1293.49 61.55 o 11 3 0 1685.22 1807.95 113.02 o 12 3 0 4.59 -3.12 34.34 o 13 3 0 1394.79 1280.51 95.12 o 14 3 0 656.67 726.63 84.71 o -12 4 0 25.17 98.90 46.10 o -11 4 0 230.10 206.02 39.64 o -10 4 0 3673.82 3956.34 161.38 o -9 4 0 3173.05 3272.73 135.67 o -8 4 0 3993.35 4470.96 176.30 o -7 4 0 665.67 688.14 41.42 o -6 4 0 20023.60 21523.25 644.79 o -5 4 0 445.87 473.16 23.07 o -4 4 0 2218.81 2323.09 104.34 o -3 4 0 22548.86 23049.98 723.50 o -2 4 0 9156.57 8860.62 201.05 o -1 4 0 92.98 108.50 13.05 o 0 4 0 1001.87 874.49 29.18 o 1 4 0 1429.63 1172.82 35.19 o 2 4 0 429.47 417.86 19.38 o 3 4 0 8.89 19.47 15.14 o 4 4 0 17006.49 14505.89 367.07 o 5 4 0 11211.27 11209.13 338.00 o 6 4 0 4390.63 4263.49 140.29 o 7 4 0 1952.06 2167.42 113.44 o 8 4 0 13103.10 14517.50 439.08 o 9 4 0 605.35 644.00 42.23 o 10 4 0 170.57 169.63 31.65 o 11 4 0 5380.10 5514.87 294.73 o 12 4 0 496.51 435.23 61.61 o 13 4 0 23.43 -18.52 44.33 o 14 4 0 454.56 361.76 62.86 o -12 5 0 1.98 40.82 42.44 o -11 5 0 1042.88 907.71 63.76 o -10 5 0 466.87 396.48 95.95 o -9 5 0 1198.34 1227.65 80.61 o -8 5 0 68.36 28.01 26.00 o -7 5 0 252.53 232.49 29.18 o -6 5 0 632.29 713.72 41.02 o -5 5 0 118.25 119.43 24.02 o -4 5 0 1486.62 1691.05 50.07 o -3 5 0 311.60 321.09 20.30 o -2 5 0 989.05 1043.36 34.42 o -1 5 0 136.02 153.25 14.45 o 0 5 0 610.46 562.03 23.43 o 1 5 0 233.83 209.30 15.56 o 2 5 0 414.61 443.54 20.65 o 3 5 0 473.71 454.61 20.51 o 4 5 0 87.46 65.54 12.66 o 5 5 0 616.51 531.37 44.44 o 6 5 0 3375.46 3320.37 113.76 o 7 5 0 1985.21 2071.44 79.39 o 8 5 0 7661.16 8011.57 251.96 o 9 5 0 156.24 216.68 32.40 o 10 5 0 7591.47 7652.43 246.37 o 11 5 0 384.44 375.16 36.87 o 12 5 0 1312.74 1331.15 69.30 o 13 5 0 2846.02 2780.19 164.64 o 14 5 0 167.88 308.05 71.81 o -11 6 0 3262.91 3070.03 295.15 o -10 6 0 155.76 143.21 49.75 o -9 6 0 1393.14 1232.90 102.30 o -8 6 0 1570.72 1667.50 151.84 o -7 6 0 3992.84 4120.75 132.98 o -6 6 0 1673.69 1624.55 64.81 o -5 6 0 60.07 51.11 21.21 o -4 6 0 15864.89 15262.65 410.59 o -3 6 0 776.30 836.85 31.80 o -2 6 0 4071.49 3649.97 91.41 o -1 6 0 13497.72 11974.26 270.13 o 0 6 0 10930.46 9657.51 235.84 o 1 6 0 10443.01 9548.38 217.29 o 2 6 0 4.93 13.05 12.13 o 3 6 0 18247.98 15867.60 353.55 o 4 6 0 71.72 100.19 14.96 o 5 6 0 1933.09 1595.46 50.02 o 6 6 0 7580.72 6951.60 185.37 o 7 6 0 7116.64 7062.00 224.27 o 8 6 0 808.98 813.37 47.92 o 9 6 0 5.86 -25.02 25.02 o 10 6 0 1947.70 2080.84 86.10 o 11 6 0 45.38 -5.83 34.14 o 13 6 0 1402.14 1531.32 106.15 o 14 6 0 562.92 531.81 70.77 o -11 7 0 703.22 644.45 56.25 o -10 7 0 53.55 66.44 44.27 o -9 7 0 271.96 270.13 43.27 o -8 7 0 16.86 9.16 42.05 o -7 7 0 24.10 27.20 28.93 o -6 7 0 4.80 -2.29 35.59 o -5 7 0 35.06 30.09 21.06 o -4 7 0 97.22 94.21 25.62 o -3 7 0 149.88 166.62 19.36 o -2 7 0 716.97 667.61 28.72 o -1 7 0 435.81 412.92 21.92 o 0 7 0 92.76 80.15 15.40 o 1 7 0 28.80 26.68 15.36 o 2 7 0 448.02 387.70 22.01 o 3 7 0 3.20 6.21 13.63 o 4 7 0 57.62 53.32 14.85 o 5 7 0 973.67 826.05 37.91 o 6 7 0 827.71 735.00 36.52 o 7 7 0 3096.53 2873.04 89.21 o 8 7 0 2611.02 2463.67 80.56 o 9 7 0 2126.47 1888.03 79.77 o 10 7 0 4414.28 4227.06 175.88 o 11 7 0 178.01 148.16 36.22 o 12 7 0 4068.49 3896.33 195.55 o 13 7 0 219.41 253.05 82.84 o -10 8 0 7.88 38.15 72.02 o -9 8 0 2404.11 2403.25 113.72 o -8 8 0 920.38 886.69 72.85 o -7 8 0 1022.46 949.15 63.58 o -6 8 0 551.50 569.36 55.99 o -5 8 0 4728.87 4939.26 302.43 o -4 8 0 91.07 64.43 29.88 o -3 8 0 655.58 638.49 39.03 o -2 8 0 22719.77 20941.12 466.68 o -1 8 0 1574.08 1494.47 47.72 o 0 8 0 14009.24 13127.82 306.96 o 1 8 0 6635.36 6178.90 158.75 o 2 8 0 21707.93 20635.11 459.28 o 3 8 0 6297.84 6251.35 152.71 o 4 8 0 168.96 129.84 16.61 o 5 8 0 16064.02 15844.79 402.98 o 6 8 0 3285.17 3224.50 98.10 o 7 8 0 35.38 27.08 22.22 o 8 8 0 1346.13 1456.67 74.00 o 9 8 0 2317.96 2284.94 78.28 o 10 8 0 34.08 14.73 31.41 o 11 8 0 4.03 24.78 33.08 o 12 8 0 1041.14 998.00 73.06 o 13 8 0 228.41 251.77 55.37 o -9 9 0 508.73 419.94 75.14 o -8 9 0 40.72 69.52 64.73 o -7 9 0 365.54 464.86 45.76 o -6 9 0 196.56 169.52 41.04 o -5 9 0 426.56 431.54 41.39 o -4 9 0 31.14 29.83 36.53 o -3 9 0 320.41 300.10 38.94 o -2 9 0 54.22 64.92 19.40 o -1 9 0 1.93 -9.15 16.61 o 0 9 0 46.52 47.98 16.81 o 1 9 0 32.58 29.53 24.52 o 2 9 0 58.27 28.07 17.78 o 3 9 0 229.08 220.52 27.07 o 4 9 0 533.01 597.26 38.78 o 5 9 0 628.33 592.38 36.36 o 6 9 0 512.36 546.42 36.68 o 7 9 0 1092.39 1130.64 54.36 o 8 9 0 12.85 28.77 40.59 o 9 9 0 1583.35 1451.17 66.03 o 10 9 0 1015.52 937.54 48.92 o 11 9 0 1086.72 1018.36 66.14 o 12 9 0 742.58 702.87 98.76 o 13 9 0 168.54 200.26 53.49 o -8 10 0 159.14 147.55 53.57 o -7 10 0 3419.89 3331.67 198.78 o -6 10 0 1820.65 2024.43 110.16 o -5 10 0 1125.62 1002.03 65.26 o -4 10 0 1204.69 1210.16 81.46 o -3 10 0 4584.21 4670.95 178.45 o -2 10 0 1013.22 963.62 67.75 o -1 10 0 419.70 378.95 34.22 o 0 10 0 10719.68 10537.16 245.65 o 1 10 0 4482.14 4643.34 118.07 o 2 10 0 2700.86 2636.46 75.30 o 3 10 0 1117.37 1133.88 43.12 o 4 10 0 9784.17 10031.80 265.37 o 5 10 0 14.86 42.99 22.58 o 6 10 0 769.08 820.90 43.93 o 7 10 0 3213.30 3295.31 104.89 o 8 10 0 2235.42 2190.87 79.13 o 9 10 0 242.40 262.80 57.76 o 10 10 0 379.69 328.69 42.76 o 11 10 0 2703.66 2740.86 126.01 o 12 10 0 15.81 -38.24 38.24 o 13 10 0 7.27 -28.52 74.52 o -7 11 0 344.63 278.97 43.10 o -6 11 0 720.58 687.33 64.34 o -5 11 0 117.84 57.28 31.48 o -4 11 0 253.35 307.30 58.38 o -3 11 0 137.29 112.44 51.10 o -2 11 0 272.06 222.42 45.03 o -1 11 0 343.26 297.95 38.29 o 0 11 0 15.64 10.39 20.67 o 1 11 0 207.25 179.55 25.49 o 2 11 0 1322.80 1291.99 49.33 o 3 11 0 42.19 53.91 23.18 o 4 11 0 553.63 535.77 35.17 o 5 11 0 9.27 2.10 30.41 o 6 11 0 14.22 54.05 42.26 o 7 11 0 754.55 745.14 55.78 o 8 11 0 1458.58 1463.20 79.93 o 9 11 0 631.20 637.07 54.99 o 10 11 0 568.86 546.40 57.09 o 11 11 0 352.44 389.57 47.10 o 12 11 0 25.83 17.07 49.54 o -6 12 0 170.42 160.64 51.51 o -5 12 0 1958.36 1869.35 101.11 o -4 12 0 1625.09 1627.58 96.18 o -3 12 0 895.85 828.29 69.21 o -2 12 0 59.32 23.86 37.05 o -1 12 0 5319.32 5481.70 206.26 o 0 12 0 74.69 72.34 33.44 o 1 12 0 277.04 306.91 65.03 o 2 12 0 3012.78 3113.51 99.86 o 3 12 0 3647.44 3759.70 115.46 o 4 12 0 318.12 312.37 38.89 o 5 12 0 1.47 5.00 39.13 o 6 12 0 5277.99 5588.32 163.11 o 7 12 0 143.78 116.26 35.83 o 8 12 0 487.46 410.22 48.82 o 9 12 0 1217.49 1146.38 67.98 o 10 12 0 1316.11 1417.39 129.15 o 11 12 0 0.33 33.56 44.13 o -5 13 0 15.33 35.18 55.57 o -4 13 0 443.60 400.72 52.73 o -3 13 0 28.10 30.71 36.95 o -2 13 0 46.60 22.11 45.38 o -1 13 0 230.18 156.16 37.26 o 0 13 0 0.18 31.46 83.57 o 1 13 0 66.84 63.46 28.60 o 2 13 0 7.50 2.26 26.33 o 3 13 0 117.27 138.20 31.33 o 4 13 0 313.76 416.34 36.27 o 5 13 0 12.91 26.43 47.67 o 6 13 0 206.23 163.01 37.24 o 7 13 0 13.15 14.88 42.25 o 8 13 0 1083.75 1301.19 128.01 o 9 13 0 4.20 -10.70 72.02 o 10 13 0 672.80 796.42 66.20 o 11 13 0 298.75 200.11 79.93 o -3 14 0 232.50 257.06 123.53 o -2 14 0 2812.29 3100.98 137.05 o -1 14 0 146.03 209.97 140.29 o 0 14 0 35.03 82.85 36.13 o 1 14 0 3009.75 3461.87 199.19 o 2 14 0 205.44 239.79 39.27 o 3 14 0 768.04 971.00 97.20 o 4 14 0 435.82 356.34 58.70 o 5 14 0 2704.00 2962.65 126.28 o 6 14 0 137.72 165.10 39.06 o 8 14 0 1684.91 2086.12 110.72 o 9 14 0 123.98 157.23 41.72 o -1 15 0 16.91 96.57 42.73 o 0 15 0 17.21 -30.39 46.00 o 1 15 0 36.22 89.71 61.40 o 3 15 0 62.78 46.00 48.50 o 4 15 0 1.93 -41.84 41.84 o 5 15 0 209.01 334.28 73.68 o 6 15 0 117.77 45.60 104.28 o 7 15 0 218.40 243.51 47.04 o 8 15 0 428.54 390.29 50.77 o 4 16 0 479.69 643.38 89.92 o -7 -15 1 47.53 130.72 69.94 o -6 -15 1 7.32 44.54 47.25 o -5 -15 1 1234.10 1589.39 125.51 o -4 -15 1 227.86 302.23 63.90 o -3 -15 1 38.84 -11.03 38.71 o -2 -15 1 206.18 310.10 45.64 o -1 -15 1 793.22 773.26 78.05 o 0 -15 1 227.65 226.67 64.73 o 1 -15 1 18.23 -6.24 53.70 o -9 -14 1 23.39 50.54 47.64 o -8 -14 1 210.73 156.44 62.55 o -7 -14 1 215.05 267.98 54.16 o -6 -14 1 392.54 349.34 44.00 o -5 -14 1 265.84 336.15 60.99 o -4 -14 1 657.73 683.86 162.46 o -3 -14 1 501.31 617.08 90.86 o -2 -14 1 1.32 -36.84 36.84 o -1 -14 1 1622.78 1826.08 85.11 o 0 -14 1 168.99 266.43 78.05 o 1 -14 1 1096.24 1010.89 65.98 o 2 -14 1 396.32 486.09 94.50 o 3 -14 1 321.18 330.27 51.06 o 4 -14 1 691.92 723.59 243.43 o -10 -13 1 649.89 523.13 62.13 o -9 -13 1 608.13 625.36 74.41 o -8 -13 1 9.44 88.05 64.73 o -7 -13 1 470.63 570.31 49.96 o -6 -13 1 2056.50 2340.47 88.93 o -5 -13 1 468.58 408.86 33.19 o -4 -13 1 90.73 51.23 28.68 o -3 -13 1 147.01 171.28 30.93 o -2 -13 1 240.09 334.90 49.46 o -1 -13 1 523.25 503.82 43.23 o 0 -13 1 1123.93 1028.84 63.18 o 1 -13 1 494.59 592.48 57.80 o 2 -13 1 130.96 158.57 40.17 o 3 -13 1 1099.65 1116.12 146.01 o 4 -13 1 155.80 184.47 52.77 o 5 -13 1 1.02 14.93 61.19 o -11 -12 1 264.35 332.42 76.81 o -10 -12 1 54.85 70.41 37.46 o -9 -12 1 258.69 274.90 45.97 o -8 -12 1 35.81 37.43 63.80 o -7 -12 1 159.68 129.59 25.91 o -6 -12 1 608.90 624.63 41.06 o -5 -12 1 0.31 -24.47 24.47 o -4 -12 1 1108.25 1121.89 72.07 o -3 -12 1 107.08 74.31 36.99 o -2 -12 1 656.61 701.58 47.65 o -1 -12 1 768.75 824.35 44.96 o 0 -12 1 504.97 488.71 38.62 o 1 -12 1 1357.08 1506.65 87.99 o 2 -12 1 30.93 84.51 45.17 o 3 -12 1 1049.76 1041.71 80.34 o 4 -12 1 192.76 180.30 38.18 o 5 -12 1 173.29 172.30 41.14 o 6 -12 1 847.82 863.00 67.83 o 7 -12 1 28.85 -13.95 51.83 o -12 -11 1 16.49 144.24 59.95 o -11 -11 1 2334.44 2590.36 122.23 o -10 -11 1 655.66 633.91 51.15 o -9 -11 1 248.60 255.45 30.26 o -8 -11 1 315.68 319.19 39.27 o -7 -11 1 1767.70 1865.87 72.08 o -6 -11 1 323.66 293.35 28.90 o -5 -11 1 213.09 240.38 59.21 o -4 -11 1 63.22 75.76 24.52 o -3 -11 1 739.01 668.71 41.82 o -2 -11 1 3152.42 3266.80 102.77 o -1 -11 1 375.50 345.66 27.87 o 0 -11 1 23.97 1.67 21.10 o 1 -11 1 1054.28 926.94 63.47 o 2 -11 1 1809.93 1518.35 81.00 o 3 -11 1 213.22 234.97 50.30 o 4 -11 1 11.97 85.76 47.46 o 5 -11 1 252.30 293.75 63.69 o 6 -11 1 500.24 434.55 49.03 o 7 -11 1 194.47 145.65 93.14 o 8 -11 1 613.73 552.49 57.71 o -12 -10 1 216.49 228.24 49.22 o -11 -10 1 167.68 151.95 39.26 o -10 -10 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