#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012734.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_2012734_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 97.501 _cell_angle_gamma 90.000 _cell_length_a 8.6093 _cell_length_b 14.2325 _cell_length_c 14.7519 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8393 _[local]_cod_data_source_file bm1496IIIsup2.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' REMURK' _shelx_refln_list_code 4 _shelx_f_calc_maximum 235.99 _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 31739.26 30510.62 413.81 o 4 0 0 10412.66 10607.17 64.00 o 6 0 0 83.81 85.62 14.02 o 8 0 0 36.01 42.46 15.75 o 10 0 0 54.65 58.69 18.82 o 2 1 0 2774.21 2957.07 29.83 o 3 1 0 5.35 4.70 8.54 o 4 1 0 2842.87 2853.89 36.22 o 5 1 0 65.16 75.77 11.53 o 6 1 0 3558.28 3411.79 41.87 o 7 1 0 1.40 -2.50 15.19 o 8 1 0 2878.10 2787.08 36.63 o 9 1 0 0.58 -6.93 31.47 o 10 1 0 1220.65 1203.16 27.89 o 1 2 0 5234.44 5380.86 18.49 o 2 2 0 1335.18 1658.63 30.08 o 3 2 0 656.75 684.16 20.44 o 4 2 0 9875.63 10086.59 63.26 o 5 2 0 1265.79 1238.19 26.14 o 6 2 0 1197.36 1250.58 25.81 o 7 2 0 1224.10 1207.44 25.97 o 8 2 0 40.86 29.15 16.07 o 9 2 0 422.78 392.66 20.30 o 10 2 0 0.20 -33.38 33.38 o 1 3 0 7807.07 8440.15 43.45 o 2 3 0 8029.08 8714.24 36.94 o 3 3 0 4989.03 5015.31 40.69 o 4 3 0 3606.29 3754.51 41.90 o 5 3 0 1686.13 1726.71 29.53 o 6 3 0 2643.52 2646.87 38.61 o 7 3 0 117.54 126.48 16.08 o 8 3 0 1164.73 1154.62 25.23 o 9 3 0 121.03 145.37 17.84 o 10 3 0 553.08 527.80 23.48 o 0 4 0 12992.90 12906.93 49.52 o 1 4 0 43.62 42.94 5.24 o 2 4 0 102.09 85.90 9.81 o 3 4 0 4613.55 4622.71 40.80 o 4 4 0 3204.77 3193.93 40.45 o 5 4 0 5058.79 5207.62 45.47 o 6 4 0 78.06 48.15 14.66 o 7 4 0 2722.71 2793.42 38.11 o 8 4 0 131.49 140.75 17.40 o 9 4 0 1567.86 1569.81 28.06 o 1 5 0 10057.53 9806.23 59.10 o 2 5 0 20.15 17.71 6.93 o 3 5 0 7501.27 7042.28 52.02 o 4 5 0 15.62 5.37 10.90 o 5 5 0 3279.88 3344.27 39.57 o 6 5 0 912.77 849.81 22.94 o 7 5 0 40.81 41.17 15.43 o 8 5 0 55.85 68.31 17.23 o 9 5 0 55.23 52.80 18.15 o 0 6 0 1252.16 1285.52 23.25 o 1 6 0 301.25 310.62 8.78 o 2 6 0 233.21 230.05 8.08 o 3 6 0 3128.79 3162.07 39.27 o 4 6 0 40.54 45.03 11.66 o 5 6 0 4204.37 4223.91 44.61 o 6 6 0 3.58 -2.93 27.74 o 7 6 0 2466.72 2384.67 33.23 o 8 6 0 12.79 -10.99 16.27 o 9 6 0 1462.79 1407.22 27.98 o 1 7 0 10305.70 10750.92 43.97 o 2 7 0 41.34 22.38 12.87 o 3 7 0 5187.75 5160.23 50.95 o 4 7 0 300.56 330.06 14.15 o 5 7 0 2187.20 2292.13 31.76 o 6 7 0 9.14 22.26 27.88 o 7 7 0 594.48 578.69 19.05 o 8 7 0 112.49 150.96 17.74 o 9 7 0 1.48 -3.81 33.46 o 0 8 0 3928.75 4178.30 43.61 o 1 8 0 892.51 906.50 15.32 o 2 8 0 1005.61 1043.93 25.23 o 3 8 0 2023.39 1991.13 30.64 o 4 8 0 844.44 786.65 20.58 o 5 8 0 2300.29 2298.61 32.98 o 6 8 0 32.52 16.74 14.99 o 7 8 0 1141.77 1103.38 24.68 o 8 8 0 3.60 -16.31 30.42 o 1 9 0 5913.39 5802.78 55.30 o 2 9 0 584.66 571.92 12.24 o 3 9 0 2105.26 2109.93 33.53 o 4 9 0 2377.43 2292.47 31.74 o 5 9 0 181.62 197.18 15.86 o 6 9 0 1268.48 1239.27 24.25 o 7 9 0 56.17 47.85 16.41 o 8 9 0 588.19 559.58 22.05 o 0 10 0 3710.86 3467.48 38.46 o 1 10 0 363.83 388.20 10.57 o 2 10 0 1255.73 1181.18 17.37 o 3 10 0 269.96 261.51 15.07 o 4 10 0 1936.52 1989.97 31.86 o 5 10 0 819.57 844.33 19.88 o 6 10 0 283.01 274.89 17.49 o 7 10 0 497.15 512.19 20.01 o 8 10 0 5.56 18.71 32.07 o 1 11 0 99.71 98.32 9.83 o 2 11 0 343.06 312.73 11.57 o 3 11 0 197.61 192.73 15.33 o 4 11 0 1375.24 1371.91 26.19 o 5 11 0 11.39 3.58 15.17 o 6 11 0 1548.31 1529.79 27.68 o 7 11 0 9.43 -9.58 30.81 o 0 12 0 4345.60 4365.12 41.73 o 1 12 0 32.49 57.89 12.54 o 2 12 0 2004.26 2003.52 21.21 o 3 12 0 81.97 88.58 14.89 o 4 12 0 1800.92 1791.52 29.47 o 5 12 0 9.82 -20.19 30.74 o 6 12 0 227.57 249.30 18.23 o 7 12 0 15.91 -5.51 33.50 o 1 13 0 18.89 51.20 10.23 o 2 13 0 433.24 413.02 12.04 o 3 13 0 15.13 23.15 15.25 o 4 13 0 893.55 900.27 21.13 o 5 13 0 64.68 91.12 16.42 o 6 13 0 1146.07 1179.56 25.08 o 0 14 0 3117.16 3185.50 36.56 o 1 14 0 12.78 3.18 19.85 o 2 14 0 1414.97 1424.85 25.71 o 3 14 0 319.18 348.08 17.95 o 4 14 0 904.64 857.84 22.49 o 5 14 0 135.97 144.11 17.69 o 1 15 0 873.57 885.43 15.48 o 2 15 0 23.11 26.48 15.84 o 3 15 0 558.73 537.28 20.55 o 4 15 0 106.77 117.97 17.40 o 0 16 0 486.40 519.54 20.42 o 1 16 0 0.07 -22.37 22.37 o 2 16 0 89.68 92.76 17.44 o 3 16 0 92.89 57.00 17.98 o -9 0 1 3718.13 3757.07 44.22 o -7 0 1 3862.29 4013.54 42.48 o -5 0 1 6758.28 6856.59 60.07 o -3 0 1 5011.39 4892.62 39.02 o 3 0 1 2307.62 2272.35 29.12 o 5 0 1 4471.47 4309.26 50.06 o 7 0 1 2081.33 2096.11 34.00 o 9 0 1 1824.90 1843.52 31.86 o -10 1 1 11.98 13.31 19.08 o -9 1 1 15.55 18.66 17.99 o -8 1 1 453.89 471.84 19.23 o -7 1 1 117.33 111.81 15.77 o -6 1 1 421.05 475.86 15.97 o -5 1 1 1279.86 1333.50 25.91 o -4 1 1 132.80 106.22 9.86 o -3 1 1 7608.92 7571.71 47.12 o -2 1 1 8228.31 9005.47 175.55 o 1 1 1 55690.15 52289.04 319.63 o 2 1 1 17.17 31.92 9.17 o 3 1 1 10620.39 10498.93 56.07 o 4 1 1 750.89 774.18 19.59 o 5 1 1 2426.12 2461.90 33.12 o 6 1 1 465.17 509.41 16.56 o 7 1 1 125.20 126.29 16.54 o 8 1 1 284.65 266.40 17.89 o 9 1 1 1.31 -14.14 17.34 o 10 1 1 2.85 36.72 35.13 o -10 2 1 3.89 -37.50 37.50 o -9 2 1 2245.50 2247.18 33.32 o -8 2 1 100.43 84.62 16.25 o -7 2 1 2180.47 2163.08 34.49 o -6 2 1 0.26 5.37 13.67 o -5 2 1 6132.75 6144.68 57.63 o -4 2 1 279.01 284.73 14.68 o -3 2 1 6683.31 6578.44 45.36 o -2 2 1 456.85 423.78 16.90 o -1 2 1 2107.97 2285.31 13.18 o 0 2 1 7131.23 7306.85 21.28 o 1 2 1 669.98 660.86 11.44 o 2 2 1 5024.03 5267.40 42.94 o 3 2 1 2264.28 2299.65 29.08 o 4 2 1 2591.62 2645.27 35.92 o 5 2 1 3759.88 3583.03 38.24 o 6 2 1 931.73 916.44 21.81 o 7 2 1 1875.27 1816.72 29.39 o 8 2 1 26.49 19.49 16.23 o 9 2 1 1622.20 1615.03 30.96 o 10 2 1 3.58 -34.78 34.94 o -10 3 1 145.13 181.45 19.84 o -9 3 1 7.36 18.34 33.60 o -8 3 1 1789.61 1728.93 31.06 o -7 3 1 235.37 253.81 16.71 o -6 3 1 1596.97 1630.05 28.19 o -5 3 1 1758.17 1823.95 30.05 o -4 3 1 3821.54 4093.52 43.28 o -3 3 1 2158.53 2262.40 29.95 o -2 3 1 7784.45 8895.71 89.87 o -1 3 1 33.03 61.33 4.43 o 0 3 1 2079.34 2035.76 13.58 o 1 3 1 1413.76 1419.24 18.83 o 2 3 1 613.32 532.74 21.41 o 3 3 1 5718.47 5297.51 42.43 o 4 3 1 1988.59 2110.11 33.81 o 5 3 1 2563.31 2512.26 34.20 o 6 3 1 1526.11 1592.79 28.23 o 7 3 1 148.25 145.58 15.93 o 8 3 1 2387.31 2343.94 34.63 o 9 3 1 12.55 5.90 17.55 o -9 4 1 228.74 208.71 19.66 o -8 4 1 354.21 354.50 18.29 o -7 4 1 345.48 384.76 17.69 o -6 4 1 628.41 648.68 19.07 o -5 4 1 1782.33 1845.84 31.01 o -4 4 1 7767.20 8144.70 59.76 o -3 4 1 431.50 366.20 13.44 o -2 4 1 10557.48 11131.38 38.37 o -1 4 1 967.45 991.71 13.83 o 0 4 1 21664.44 21935.56 140.20 o 1 4 1 1055.82 1102.07 14.20 o 2 4 1 12545.90 12200.46 40.25 o 3 4 1 805.21 835.70 22.14 o 4 4 1 4300.53 4435.83 46.21 o 5 4 1 3093.22 3197.30 37.78 o 6 4 1 1011.26 959.65 23.12 o 7 4 1 955.51 906.93 22.66 o 8 4 1 293.17 273.31 18.59 o 9 4 1 314.64 316.51 20.55 o -9 5 1 146.95 127.58 18.45 o -8 5 1 3447.61 3387.51 40.36 o -7 5 1 29.68 -29.40 29.40 o -6 5 1 3225.54 3095.32 36.72 o -5 5 1 326.57 353.75 14.60 o -4 5 1 13185.12 13891.23 79.83 o -3 5 1 7067.86 7281.13 52.73 o -2 5 1 1491.03 1430.13 17.77 o -1 5 1 3570.35 3456.25 38.22 o 0 5 1 1041.28 994.83 14.92 o 1 5 1 562.08 517.87 10.46 o 2 5 1 3790.39 3789.10 25.46 o 3 5 1 131.10 155.58 9.69 o 4 5 1 6399.86 6217.57 55.38 o 5 5 1 22.07 56.95 12.95 o 6 5 1 2929.19 2989.37 36.82 o 7 5 1 1.21 12.93 27.95 o 8 5 1 3520.06 3503.62 40.96 o 9 5 1 92.65 75.71 18.14 o -9 6 1 54.75 74.38 18.59 o -8 6 1 4.96 -22.27 31.27 o -7 6 1 0.01 49.52 28.27 o -6 6 1 857.25 875.04 20.90 o -5 6 1 52.62 54.71 13.67 o -4 6 1 4145.05 4228.52 39.93 o -3 6 1 1341.72 1450.57 24.40 o -2 6 1 4778.10 4527.40 29.11 o -1 6 1 0.07 -6.18 7.02 o 0 6 1 10465.23 9899.54 38.25 o 1 6 1 88.20 66.67 6.07 o 2 6 1 7644.18 7316.88 36.35 o 3 6 1 498.47 583.70 16.29 o 4 6 1 3371.43 3105.05 35.69 o 5 6 1 312.03 310.65 15.01 o 6 6 1 3149.18 3024.08 37.65 o 7 6 1 104.17 129.60 15.82 o 8 6 1 8.07 18.72 30.82 o 9 6 1 17.45 20.78 35.08 o -9 7 1 14.51 16.27 17.98 o -8 7 1 2011.45 2024.66 31.20 o -7 7 1 3.97 0.01 28.91 o -6 7 1 1178.55 1228.58 25.07 o -5 7 1 212.00 237.03 15.16 o -4 7 1 3644.98 3860.14 40.25 o -3 7 1 217.09 225.10 12.04 o -2 7 1 1424.55 1302.24 24.88 o -1 7 1 2626.95 2829.38 25.60 o 0 7 1 1991.88 2030.73 21.41 o 1 7 1 1116.72 1142.75 14.84 o 2 7 1 411.99 365.95 10.77 o 3 7 1 113.17 138.74 11.23 o 4 7 1 1773.22 1719.86 30.11 o 5 7 1 17.69 10.47 14.01 o 6 7 1 1184.27 1208.32 25.24 o 7 7 1 35.96 -3.32 15.53 o 8 7 1 1676.12 1741.20 29.64 o 9 7 1 1.93 65.85 33.48 o -9 8 1 333.35 306.73 21.70 o -8 8 1 1.09 9.42 31.23 o -7 8 1 264.12 282.25 17.73 o -6 8 1 486.55 517.04 17.84 o -5 8 1 187.05 226.79 15.47 o -4 8 1 2737.71 2868.55 38.01 o -3 8 1 1042.70 1020.54 22.00 o -2 8 1 6671.01 6906.73 108.32 o -1 8 1 10.81 12.10 8.85 o 0 8 1 13056.92 13194.69 51.58 o 1 8 1 280.28 292.21 10.54 o 2 8 1 6785.90 6674.69 39.86 o 3 8 1 892.07 892.99 21.21 o 4 8 1 653.50 638.06 17.74 o 5 8 1 987.93 1060.32 23.89 o 6 8 1 814.52 828.10 21.58 o 7 8 1 391.70 438.64 18.40 o 8 8 1 7.57 17.42 32.17 o -8 9 1 1021.03 969.99 24.59 o -7 9 1 22.81 32.43 16.09 o -6 9 1 1152.42 1157.24 23.93 o -5 9 1 709.32 693.29 19.71 o -4 9 1 2255.72 2214.60 31.35 o -3 9 1 1470.63 1418.45 25.82 o -2 9 1 1303.91 1412.35 17.11 o -1 9 1 2850.17 2811.12 24.36 o 0 9 1 289.49 262.30 9.31 o 1 9 1 2711.43 2682.86 23.49 o 2 9 1 1090.43 1163.63 16.24 o 3 9 1 2026.56 1992.27 32.92 o 4 9 1 1698.33 1683.91 28.98 o 5 9 1 662.75 689.33 18.48 o 6 9 1 1276.97 1293.24 24.58 o 7 9 1 26.61 14.99 16.31 o 8 9 1 1002.60 1037.75 25.60 o -8 10 1 3.96 16.75 32.83 o -7 10 1 1107.01 1084.03 24.01 o -6 10 1 61.66 54.96 15.60 o -5 10 1 1720.86 1843.24 28.36 o -4 10 1 249.18 261.50 15.83 o -3 10 1 1633.42 1529.66 28.10 o -2 10 1 266.49 263.12 10.43 o -1 10 1 14.80 30.71 16.77 o 0 10 1 920.97 920.88 39.78 o 1 10 1 13.34 10.34 24.55 o 2 10 1 1257.92 1272.81 30.15 o 3 10 1 1030.55 1030.54 22.64 o 4 10 1 117.33 124.46 14.99 o 5 10 1 2385.65 2272.36 31.55 o 6 10 1 147.36 168.58 16.59 o 7 10 1 785.15 818.13 22.07 o 8 10 1 14.22 19.85 32.98 o -7 11 1 79.98 71.31 17.44 o -6 11 1 87.44 144.25 16.44 o -5 11 1 658.25 650.42 19.48 o -4 11 1 14.16 -28.42 28.42 o -3 11 1 2625.93 2631.97 34.61 o -2 11 1 0.05 17.66 9.75 o -1 11 1 3083.72 3013.61 24.16 o 0 11 1 1.54 23.59 43.50 o 1 11 1 2541.69 2524.99 41.71 o 2 11 1 171.01 181.31 12.45 o 3 11 1 2177.57 2277.40 32.78 o 4 11 1 74.58 69.43 15.04 o 5 11 1 839.93 835.70 22.18 o 6 11 1 63.81 86.30 16.25 o 7 11 1 190.43 175.82 18.65 o -7 12 1 1088.28 1108.99 25.68 o -6 12 1 2.21 23.24 30.43 o -5 12 1 1461.72 1523.78 26.74 o -4 12 1 6.00 -10.15 28.44 o -3 12 1 1106.97 1096.28 22.38 o -2 12 1 6.69 14.19 10.11 o -1 12 1 100.16 94.35 10.54 o 0 12 1 48.64 46.30 10.43 o 1 12 1 37.89 40.42 11.50 o 2 12 1 172.94 185.66 14.84 o 3 12 1 352.20 363.94 16.43 o 4 12 1 40.45 54.66 14.92 o 5 12 1 1468.58 1553.04 27.17 o 6 12 1 5.04 58.68 29.14 o 7 12 1 784.17 865.18 23.95 o -6 13 1 36.05 61.97 17.33 o -5 13 1 298.43 273.82 18.65 o -4 13 1 191.11 200.24 16.85 o -3 13 1 2035.65 2028.60 31.03 o -2 13 1 201.92 195.37 10.92 o -1 13 1 2728.48 2695.68 54.49 o 0 13 1 15.08 25.19 12.54 o 1 13 1 2963.91 2966.89 26.69 o 2 13 1 13.43 20.37 20.53 o 3 13 1 2346.97 2320.75 32.52 o 4 13 1 171.44 153.11 16.97 o 5 13 1 530.30 526.08 20.44 o 6 13 1 111.77 97.61 18.20 o -5 14 1 798.48 836.89 22.85 o -4 14 1 132.94 115.57 17.31 o -3 14 1 472.32 489.96 19.17 o -2 14 1 460.82 439.23 18.65 o -1 14 1 12.26 14.78 49.30 o 0 14 1 322.84 356.21 12.43 o 1 14 1 194.46 184.24 12.11 o 2 14 1 586.64 587.87 19.05 o 3 14 1 195.78 197.03 17.32 o 4 14 1 179.39 228.95 17.51 o 5 14 1 567.23 572.74 21.25 o -4 15 1 254.53 309.45 18.98 o -3 15 1 476.49 485.59 19.75 o -2 15 1 60.96 47.03 16.23 o -1 15 1 965.52 947.65 16.46 o 0 15 1 22.36 12.45 30.76 o 1 15 1 990.57 976.70 16.11 o 2 15 1 71.42 66.84 16.45 o 3 15 1 643.45 627.57 20.90 o 4 15 1 158.97 150.43 18.30 o -3 16 1 19.45 10.64 17.26 o -2 16 1 717.09 751.15 22.25 o -1 16 1 0.56 19.24 21.49 o 0 16 1 751.47 766.51 15.58 o 1 16 1 4.96 -28.28 28.75 o 2 16 1 1128.76 1122.37 24.68 o 3 16 1 18.14 21.64 17.16 o -10 0 2 173.81 190.45 20.33 o -8 0 2 81.49 75.64 16.37 o -6 0 2 124.59 111.73 14.40 o -4 0 2 10402.69 10325.82 63.56 o -2 0 2 7645.94 7935.47 32.50 o 2 0 2 3830.05 4051.64 38.44 o 4 0 2 3515.42 3450.27 40.52 o 6 0 2 386.37 403.85 16.02 o 8 0 2 47.20 39.96 16.36 o -10 1 2 1452.36 1433.83 29.32 o -9 1 2 2.12 64.06 31.81 o -8 1 2 3347.13 3338.33 43.16 o -7 1 2 46.45 28.68 15.45 o -6 1 2 5830.39 5583.52 50.85 o -5 1 2 2.27 -11.46 11.46 o -4 1 2 8419.40 8513.13 58.14 o -3 1 2 81.56 83.55 9.09 o -2 1 2 3995.18 4211.10 78.36 o -1 1 2 2728.04 2760.49 56.96 o 0 1 2 1659.99 1699.97 13.24 o 1 1 2 1695.73 1661.21 11.85 o 2 1 2 2393.46 2336.38 40.70 o 3 1 2 2156.19 2135.96 29.19 o 4 1 2 8250.72 8285.90 59.56 o 5 1 2 1570.19 1649.38 29.45 o 6 1 2 1715.47 1648.49 29.00 o 7 1 2 113.54 110.57 16.06 o 8 1 2 2930.90 2832.92 37.27 o 9 1 2 0.52 24.44 31.98 o -10 2 2 4.10 -16.79 35.62 o -9 2 2 368.74 388.35 20.34 o -8 2 2 6.51 5.88 29.64 o -7 2 2 1268.89 1316.04 26.41 o -6 2 2 145.89 128.82 14.63 o -5 2 2 1690.78 1739.64 29.38 o -4 2 2 2163.18 2298.47 33.57 o -3 2 2 1.01 17.59 15.86 o -2 2 2 8043.88 9390.11 71.08 o -1 2 2 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