#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012735.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_2012735_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Hartig, Thorsten' 'Hopf, Henning' _publ_section_title ; Three ruthenocene derivatives: (\h^5^-4,7-dimethylindenyl)(\h^5^-pentamethylcyclopentadienyl)ruthenium(II), [\h^5^-[2](4,7)indeno[2]paracyclophanyl](\h^5^-pentamethylcyclopentadienyl)ruthenium(II) and bis[\h^5^-[2](4,7)indeno[2]paracyclophanyl]ruthenium(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m347 _journal_page_last m350 _journal_volume 58 _journal_year 2002 _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 103.134 _cell_angle_gamma 90.000 _cell_length_a 11.6484 _cell_length_b 14.7572 _cell_length_c 13.7976 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file bm1496IVsup3.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' MURK' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.53 _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 49.52 51.87 9.94 o 4 0 0 9901.59 9673.93 191.30 o 6 0 0 6273.08 6555.93 110.19 o 8 0 0 2610.86 2477.10 26.18 o 10 0 0 2514.75 2502.69 26.67 o 12 0 0 63.02 75.83 8.21 o 2 1 0 220.56 214.63 35.18 o 3 1 0 335.33 390.92 10.52 o 4 1 0 554.54 537.86 11.73 o 5 1 0 11966.15 12146.85 425.38 o 6 1 0 525.16 633.85 12.76 o 7 1 0 542.75 549.81 12.83 o 8 1 0 903.86 908.76 37.51 o 9 1 0 2007.31 1964.64 33.31 o 10 1 0 149.01 129.54 7.65 o 11 1 0 694.21 707.73 13.82 o 12 1 0 456.21 460.15 14.76 o 13 1 0 204.01 228.68 9.13 o 1 2 0 7683.19 8284.27 60.49 o 2 2 0 545.00 577.71 17.90 o 3 2 0 580.01 580.64 29.80 o 4 2 0 3526.84 3479.91 25.25 o 5 2 0 294.50 349.14 11.53 o 6 2 0 638.39 598.95 15.91 o 7 2 0 4408.39 4566.02 31.27 o 8 2 0 288.12 258.86 9.70 o 9 2 0 782.43 744.88 14.80 o 10 2 0 1409.31 1393.44 20.27 o 11 2 0 1941.67 1963.85 21.78 o 12 2 0 19.68 36.45 33.56 o 13 2 0 485.50 491.74 11.86 o 1 3 0 287.82 316.49 9.05 o 2 3 0 4333.64 4236.55 106.87 o 3 3 0 966.60 1167.49 16.55 o 4 3 0 2464.70 2376.75 164.12 o 5 3 0 558.76 594.88 13.46 o 6 3 0 5513.40 5331.17 109.24 o 7 3 0 529.69 583.99 13.67 o 8 3 0 5758.06 5932.66 49.69 o 9 3 0 5.41 10.96 9.64 o 10 3 0 98.38 99.96 7.59 o 11 3 0 57.07 61.67 8.01 o 12 3 0 1957.56 1966.48 36.11 o 13 3 0 31.47 22.35 12.98 o 0 4 0 15050.81 15737.99 55.50 o 1 4 0 7047.13 7416.06 77.27 o 2 4 0 1081.52 1111.53 19.73 o 3 4 0 9699.48 9510.06 118.21 o 4 4 0 4993.17 5197.20 111.74 o 5 4 0 439.44 414.57 10.95 o 6 4 0 829.92 770.48 14.66 o 7 4 0 6450.51 6441.10 36.57 o 8 4 0 467.52 466.88 25.79 o 9 4 0 1055.09 1072.01 26.15 o 10 4 0 460.47 445.35 13.55 o 11 4 0 1439.53 1423.69 20.39 o 12 4 0 0.48 -19.66 25.29 o 13 4 0 370.96 355.47 10.61 o 1 5 0 5795.29 5612.04 28.71 o 2 5 0 8725.14 9049.11 118.73 o 3 5 0 263.85 230.23 8.54 o 4 5 0 1671.56 1783.29 21.75 o 5 5 0 1618.70 1493.64 18.83 o 6 5 0 2307.77 2183.25 23.10 o 7 5 0 13.14 12.36 10.97 o 8 5 0 1406.54 1465.19 19.79 o 9 5 0 611.35 627.34 13.91 o 10 5 0 140.80 148.47 15.93 o 11 5 0 523.23 526.35 12.81 o 12 5 0 865.68 859.29 34.99 o 0 6 0 16066.18 15802.91 68.91 o 1 6 0 218.04 231.09 8.97 o 2 6 0 2458.21 2474.73 43.63 o 3 6 0 44.80 37.83 7.78 o 4 6 0 2058.35 1902.17 21.37 o 5 6 0 540.96 613.55 17.50 o 6 6 0 3438.60 3168.49 27.41 o 7 6 0 754.58 737.99 14.81 o 8 6 0 234.40 237.14 8.11 o 9 6 0 216.52 229.04 8.37 o 10 6 0 4499.02 4223.25 41.59 o 11 6 0 67.49 62.22 8.26 o 12 6 0 10.25 39.45 25.47 o 1 7 0 8395.79 8738.27 40.96 o 2 7 0 420.99 467.07 11.62 o 3 7 0 2801.84 2714.76 43.84 o 4 7 0 47.66 51.61 7.93 o 5 7 0 8943.67 8779.03 102.11 o 6 7 0 562.81 569.51 43.84 o 7 7 0 426.20 467.75 11.99 o 8 7 0 8.30 14.52 31.85 o 9 7 0 2133.47 2150.43 23.16 o 10 7 0 204.19 211.48 12.12 o 11 7 0 1023.68 985.78 21.75 o 12 7 0 40.84 43.15 8.56 o 0 8 0 7270.34 7378.72 57.34 o 1 8 0 4876.62 5034.52 35.59 o 2 8 0 1922.56 1859.20 20.41 o 3 8 0 2267.92 2298.70 22.78 o 4 8 0 3213.14 3164.17 37.45 o 5 8 0 472.35 480.62 16.74 o 6 8 0 379.16 375.47 18.26 o 7 8 0 1265.44 1328.42 43.77 o 8 8 0 0.98 -9.34 9.34 o 9 8 0 22.01 17.61 7.47 o 10 8 0 970.31 970.13 21.67 o 11 8 0 591.62 570.92 21.48 o 12 8 0 2.16 27.17 50.49 o 1 9 0 2052.81 2276.32 23.26 o 2 9 0 8159.50 8517.36 48.08 o 3 9 0 703.22 766.52 14.45 o 4 9 0 3697.64 3731.22 30.30 o 5 9 0 1733.60 1667.11 21.40 o 6 9 0 2779.61 2630.07 25.69 o 7 9 0 263.20 273.55 9.57 o 8 9 0 1104.93 1155.59 17.66 o 9 9 0 179.57 198.01 8.17 o 10 9 0 216.70 224.58 12.04 o 11 9 0 69.22 67.05 8.63 o 0 10 0 50.02 56.90 8.55 o 1 10 0 3196.38 3136.30 55.93 o 2 10 0 781.92 845.21 24.86 o 3 10 0 4169.61 4388.96 32.82 o 4 10 0 30.61 33.49 6.84 o 5 10 0 28.44 26.81 7.21 o 6 10 0 100.92 109.84 15.47 o 7 10 0 3803.69 3765.88 31.36 o 8 10 0 1.83 -23.41 23.41 o 9 10 0 648.52 648.95 46.29 o 10 10 0 29.57 48.09 8.17 o 11 10 0 324.59 345.93 10.40 o 1 11 0 554.11 505.45 15.50 o 2 11 0 1453.16 1466.99 39.04 o 3 11 0 0.22 -1.68 8.99 o 4 11 0 264.18 242.18 8.70 o 5 11 0 1952.25 2006.55 55.35 o 6 11 0 1728.07 1719.26 26.51 o 7 11 0 43.99 45.04 23.90 o 8 11 0 1814.03 1876.36 21.76 o 9 11 0 585.95 562.41 13.87 o 10 11 0 65.66 71.26 8.48 o 0 12 0 3233.85 3298.50 38.52 o 1 12 0 345.90 345.50 16.14 o 2 12 0 17.01 24.71 6.89 o 3 12 0 100.49 91.37 7.15 o 4 12 0 2076.68 2111.41 28.22 o 5 12 0 1.28 -54.07 54.07 o 6 12 0 1128.49 1068.53 21.99 o 7 12 0 877.41 838.74 21.55 o 8 12 0 199.28 178.56 8.61 o 9 12 0 12.61 11.84 12.54 o 1 13 0 3551.67 3600.56 29.97 o 2 13 0 123.82 112.79 7.47 o 3 13 0 787.61 779.19 15.65 o 4 13 0 209.54 200.04 8.01 o 5 13 0 4098.37 4090.41 48.99 o 6 13 0 2.71 -15.28 17.68 o 7 13 0 164.63 154.39 8.73 o 8 13 0 1.41 -8.14 8.14 o 9 13 0 665.86 718.29 24.38 o 0 14 0 3573.80 3635.33 44.27 o 1 14 0 130.94 119.58 22.87 o 2 14 0 447.55 424.00 11.05 o 3 14 0 8.08 10.38 9.02 o 4 14 0 627.31 606.47 13.12 o 5 14 0 10.39 -10.26 10.69 o 6 14 0 1144.73 1144.22 17.12 o 7 14 0 145.65 138.40 8.66 o 8 14 0 263.97 266.56 9.34 o 1 15 0 188.11 191.14 8.26 o 2 15 0 575.88 564.00 13.24 o 3 15 0 123.64 120.24 8.23 o 4 15 0 118.78 108.81 8.25 o 5 15 0 760.41 766.91 19.79 o 6 15 0 357.00 328.26 10.68 o 7 15 0 13.94 14.97 26.20 o 0 16 0 67.38 72.72 11.46 o 1 16 0 137.88 150.30 8.35 o 2 16 0 30.72 38.74 8.11 o 3 16 0 1297.00 1296.05 18.80 o 4 16 0 23.59 14.66 8.44 o 5 16 0 89.76 75.78 8.98 o 1 17 0 67.68 69.23 9.78 o 2 17 0 1451.65 1520.52 20.24 o 3 17 0 70.86 57.48 9.58 o -13 0 1 764.57 771.49 14.40 o -11 0 1 1107.72 1052.39 17.40 o -9 0 1 1686.05 1707.66 21.88 o -7 0 1 3727.03 3616.67 27.05 o -5 0 1 3312.37 3504.22 86.71 o -3 0 1 24217.68 24250.02 170.57 o 3 0 1 26188.87 27584.53 87.14 o 5 0 1 3302.27 3385.03 26.82 o 7 0 1 2533.70 2366.15 55.33 o 9 0 1 17.24 14.67 6.83 o 11 0 1 4248.93 4144.53 73.05 o 13 0 1 440.47 465.44 11.81 o -13 1 1 5.89 6.97 17.59 o -12 1 1 956.35 953.91 16.13 o -11 1 1 870.07 896.17 15.55 o -10 1 1 287.83 308.49 9.56 o -9 1 1 192.90 180.42 14.35 o -8 1 1 2127.12 2113.54 31.13 o -7 1 1 884.17 838.81 21.96 o -6 1 1 1079.70 1174.02 16.70 o -5 1 1 1798.98 1849.44 21.14 o -4 1 1 2339.42 2025.53 26.64 o -3 1 1 11905.82 13060.24 56.26 o -2 1 1 22348.43 23087.20 743.82 o 2 1 1 23900.40 24791.73 223.26 o 3 1 1 639.63 653.87 64.56 o 4 1 1 1234.15 1304.19 30.15 o 5 1 1 5453.93 5585.30 36.24 o 6 1 1 6917.13 7227.88 46.60 o 7 1 1 105.91 106.43 9.25 o 8 1 1 617.35 579.53 15.78 o 9 1 1 477.10 465.23 11.55 o 10 1 1 691.01 687.49 15.87 o 11 1 1 121.77 131.91 8.17 o 12 1 1 1827.77 1822.59 21.98 o 13 1 1 188.25 203.58 9.48 o -13 2 1 283.86 288.59 9.45 o -12 2 1 231.83 243.15 11.72 o -11 2 1 0.92 -2.39 10.22 o -10 2 1 2006.90 1978.86 22.11 o -9 2 1 1407.78 1470.02 28.84 o -8 2 1 3.02 22.35 19.12 o -7 2 1 3861.12 4104.28 28.95 o -6 2 1 10317.99 10943.28 48.36 o -5 2 1 1181.86 1234.79 18.91 o -4 2 1 801.71 799.17 15.51 o -2 2 1 2339.56 2499.10 33.17 o -1 2 1 23697.52 25171.16 318.51 o 0 2 1 12160.28 12541.39 43.80 o 1 2 1 35089.38 35507.74 151.08 o 2 2 1 694.90 695.01 11.64 o 3 2 1 1569.00 1456.90 17.24 o 4 2 1 11218.16 10953.71 48.40 o 5 2 1 2475.15 2744.89 25.46 o 6 2 1 2438.66 2421.12 24.18 o 7 2 1 2670.41 2534.21 39.02 o 8 2 1 1234.63 1177.76 32.65 o 9 2 1 53.63 52.15 7.02 o 10 2 1 1033.45 1045.60 17.34 o 11 2 1 889.85 887.16 15.85 o 12 2 1 196.38 193.31 8.83 o 13 2 1 45.42 41.71 14.67 o -13 3 1 4.52 16.75 10.97 o -12 3 1 11.60 0.07 11.08 o -11 3 1 3124.98 3130.06 27.69 o -10 3 1 9.43 -3.37 11.24 o -9 3 1 3258.08 3264.51 47.40 o -8 3 1 341.82 372.81 10.86 o -7 3 1 4065.99 4326.77 86.12 o -6 3 1 8.45 0.73 8.44 o -5 3 1 6814.34 6493.11 35.82 o -4 3 1 2849.26 2913.83 23.49 o -3 3 1 2667.61 2767.88 21.22 o -2 3 1 13815.24 14795.17 114.18 o -1 3 1 14921.49 14847.78 107.98 o 0 3 1 1347.66 1413.43 23.52 o 1 3 1 4869.29 5399.19 66.72 o 2 3 1 817.88 835.61 29.30 o 3 3 1 10263.83 10341.30 54.48 o 4 3 1 90.74 57.10 4.87 o 5 3 1 9366.24 9742.86 44.32 o 6 3 1 154.75 180.57 7.60 o 7 3 1 220.91 245.12 8.83 o 8 3 1 164.32 183.06 7.50 o 9 3 1 3017.81 2983.52 27.38 o 10 3 1 0.02 -5.18 10.05 o 11 3 1 434.78 419.31 11.88 o 12 3 1 33.81 27.41 8.51 o 13 3 1 744.30 755.05 14.83 o -13 4 1 26.37 31.71 8.51 o -12 4 1 294.57 286.57 9.07 o -11 4 1 158.86 147.85 17.38 o -10 4 1 3755.85 3845.92 31.74 o -9 4 1 942.91 929.92 16.42 o -8 4 1 0.14 3.04 20.37 o -7 4 1 1201.98 1161.32 17.67 o -6 4 1 13178.36 14086.30 66.26 o -5 4 1 2.68 16.71 14.01 o -3 4 1 2624.86 2498.86 21.67 o -2 4 1 225.20 171.30 31.58 o -1 4 1 3606.45 4067.25 56.92 o 0 4 1 9341.79 9451.27 181.38 o 1 4 1 5279.56 5313.35 25.83 o 2 4 1 1282.51 1433.22 32.20 o 3 4 1 650.72 527.39 11.91 o 4 4 1 3711.78 3382.89 26.77 o 5 4 1 692.53 792.18 15.51 o 6 4 1 1811.59 1762.44 34.09 o 7 4 1 807.31 857.51 16.01 o 8 4 1 2033.10 2091.65 31.11 o 9 4 1 25.61 7.86 14.94 o 10 4 1 2353.00 2424.51 28.66 o 11 4 1 832.67 816.07 15.22 o 12 4 1 371.17 379.74 13.94 o -13 5 1 12.54 20.68 11.47 o -12 5 1 570.82 589.98 13.43 o -11 5 1 1320.34 1254.22 18.38 o -10 5 1 54.28 46.66 7.56 o -9 5 1 934.80 915.43 16.48 o -8 5 1 3151.06 3310.00 28.38 o -7 5 1 472.98 487.14 14.56 o -6 5 1 235.72 235.98 9.26 o -5 5 1 4380.81 4227.50 35.04 o -4 5 1 5202.38 5238.13 32.67 o -3 5 1 2527.07 2772.73 24.01 o -2 5 1 3276.88 3256.73 24.17 o -1 5 1 4014.96 4065.58 59.06 o 0 5 1 79.68 87.69 7.32 o 1 5 1 3861.48 3912.77 36.15 o 2 5 1 9645.81 9770.39 169.16 o 3 5 1 4886.20 4740.34 39.11 o 4 5 1 706.21 891.18 15.09 o 5 5 1 2624.67 2458.12 25.17 o 6 5 1 1629.28 1530.04 21.47 o 7 5 1 112.98 116.67 6.83 o 8 5 1 982.80 969.85 17.28 o 9 5 1 2017.89 1988.94 23.00 o 10 5 1 681.01 711.10 14.61 o 11 5 1 55.41 41.33 8.20 o 12 5 1 570.64 554.73 15.36 o -12 6 1 28.35 33.98 25.93 o -11 6 1 144.50 131.87 8.45 o -10 6 1 495.15 472.71 11.65 o -9 6 1 1899.12 1901.44 29.07 o -8 6 1 45.27 43.13 7.12 o -7 6 1 3092.61 3086.33 29.03 o -6 6 1 794.29 774.39 21.62 o -5 6 1 374.80 446.34 67.78 o -4 6 1 571.35 506.84 13.15 o -3 6 1 7472.50 7358.65 41.17 o -2 6 1 1889.39 1823.33 26.73 o -1 6 1 434.02 417.93 11.60 o 0 6 1 253.39 213.15 14.23 o 1 6 1 11327.26 11289.93 42.90 o 2 6 1 1899.74 1962.81 21.88 o 3 6 1 6158.99 5843.25 35.27 o 4 6 1 2912.14 3139.80 45.04 o 5 6 1 1595.12 1604.84 20.35 o 6 6 1 361.86 339.04 10.69 o 7 6 1 1851.02 1706.30 31.82 o 8 6 1 225.40 220.66 12.93 o 9 6 1 136.01 134.53 7.55 o 10 6 1 522.20 529.12 13.04 o 11 6 1 1687.81 1706.94 21.10 o 12 6 1 17.25 9.41 8.58 o -12 7 1 955.58 947.08 16.36 o -11 7 1 133.15 129.46 8.54 o -10 7 1 295.22 272.42 9.59 o -9 7 1 93.85 69.56 7.59 o -8 7 1 2741.85 2926.24 26.92 o -7 7 1 20.42 17.33 12.23 o -6 7 1 441.01 419.26 15.50 o -5 7 1 766.36 766.51 22.77 o -4 7 1 5565.23 5488.75 37.76 o -3 7 1 425.76 505.75 12.27 o -2 7 1 7461.24 7725.04 110.58 o -1 7 1 1379.75 1498.60 34.67 o 0 7 1 1250.18 1291.91 19.82 o 1 7 1 717.81 802.83 14.66 o 2 7 1 13610.45 14058.04 53.08 o 3 7 1 867.92 897.42 16.25 o 4 7 1 13.65 -4.80 11.07 o 5 7 1 126.40 107.32 6.10 o 6 7 1 4045.22 4031.90 32.00 o 7 7 1 30.49 12.06 6.80 o 8 7 1 888.10 968.40 20.15 o 9 7 1 162.34 153.69 19.93 o 10 7 1 716.09 660.88 31.53 o 11 7 1 4.07 14.23 29.50 o 12 7 1 976.13 954.91 31.32 o -12 8 1 193.81 175.62 9.21 o -11 8 1 98.27 87.24 13.92 o -10 8 1 1016.75 994.42 16.66 o -9 8 1 765.48 781.99 31.95 o -8 8 1 68.60 83.13 7.22 o -7 8 1 674.18 682.34 14.37 o -6 8 1 2494.60 2552.98 42.81 o -5 8 1 2400.64 2422.69 26.06 o -4 8 1 614.93 581.93 13.38 o -3 8 1 4616.21 4687.23 36.08 o -2 8 1 1535.29 1552.09 37.42 o -1 8 1 525.06 521.41 12.68 o 0 8 1 1940.26 1733.87 19.45 o 1 8 1 8890.84 9445.15 46.29 o 2 8 1 258.66 243.44 8.65 o 3 8 1 621.56 594.68 30.25 o 4 8 1 4124.20 4014.22 29.49 o 5 8 1 30.32 26.79 6.32 o 6 8 1 171.98 158.15 13.94 o 7 8 1 1663.15 1696.39 22.75 o 8 8 1 1447.02 1385.69 20.08 o 9 8 1 257.51 237.49 8.44 o 10 8 1 270.66 301.29 9.65 o 11 8 1 926.88 953.88 15.88 o -11 9 1 907.87 860.13 16.26 o -10 9 1 337.82 302.07 9.60 o -9 9 1 1090.78 1126.53 23.37 o -8 9 1 259.05 263.45 8.88 o -7 9 1 421.40 468.48 12.18 o -6 9 1 127.74 122.26 7.55 o -5 9 1 3041.82 3104.07 27.43 o -4 9 1 1661.80 1679.20 20.16 o -3 9 1 99.19 108.77 6.11 o -2 9 1 1932.75 2017.84 22.58 o -1 9 1 11103.87 10925.23 64.93 o 0 9 1 238.69 179.57 7.97 o 1 9 1 3746.54 3838.47 40.77 o 2 9 1 996.57 992.96 23.33 o 3 9 1 3129.24 3233.42 27.81 o 4 9 1 12.98 -0.59 8.05 o 5 9 1 2902.72 2764.05 25.15 o 6 9 1 1547.91 1517.65 31.02 o 7 9 1 273.11 250.95 10.72 o 8 9 1 456.56 434.63 12.10 o 9 9 1 2040.05 2050.49 22.15 o 10 9 1 1.11 -0.72 20.85 o 11 9 1 47.13 43.78 23.36 o -11 10 1 26.01 23.16 26.29 o -10 10 1 1496.44 1546.82 20.15 o -9 10 1 54.78 53.19 7.94 o -8 10 1 0.26 -1.36 22.48 o -7 10 1 22.73 25.56 15.33 o -6 10 1 5258.69 5261.20 44.11 o -5 10 1 922.98 911.94 30.50 o -4 10 1 2321.80 2115.00 31.79 o -3 10 1 78.46 104.31 6.89 o -2 10 1 1974.77 1996.54 22.93 o -1 10 1 119.34 144.73 6.95 o 0 10 1 7828.03 8125.95 199.85 o 1 10 1 239.49 267.34 9.19 o 2 10 1 507.12 476.88 12.49 o 3 10 1 68.59 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