#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180933 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/13/2201337.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_2201337_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Hopf, Henning' 'Hartig, Thorsten' _publ_section_title ; (\h^5^-Pentamethylcyclopentadienyl)(\h^5^-5,6,7-trihydro-4,8-dimethyl-s-indacenyl)ruthenium(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m414 _journal_page_last m415 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.820 _cell_angle_beta 82.090 _cell_angle_gamma 88.880 _cell_length_a 8.6510 _cell_length_b 9.9490 _cell_length_c 11.5750 _exptl_crystal_F_000 436.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file cf61941sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' RUNT in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.69 _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 2 0 0 411.05 456.17 7.23 o 3 0 0 5264.20 5026.76 50.85 o 4 0 0 2635.11 2641.99 28.24 o 5 0 0 293.07 289.06 7.23 o 6 0 0 1848.11 1907.04 22.80 o 7 0 0 1813.81 1793.36 24.83 o 8 0 0 139.40 122.25 7.32 o 9 0 0 304.50 305.96 11.31 o 10 0 0 538.58 568.22 16.13 o 11 0 0 69.06 62.15 8.56 o -11 1 0 233.21 221.28 12.08 o -10 1 0 34.31 19.09 6.48 o -9 1 0 519.44 550.63 14.44 o -8 1 0 1435.36 1432.26 20.48 o -7 1 0 1919.32 2063.07 25.49 o -6 1 0 1001.00 1009.12 14.33 o -5 1 0 1258.66 1266.50 15.30 o -4 1 0 1088.80 997.87 13.72 o -3 1 0 352.33 379.16 6.68 o -2 1 0 3436.31 3448.59 33.53 o -1 1 0 22109.57 22828.59 220.75 o 1 1 0 389.70 427.71 6.21 o 2 1 0 12129.62 10814.06 158.88 o 3 1 0 4089.01 4145.93 41.51 o 4 1 0 879.71 844.28 12.22 o 5 1 0 1737.47 1790.34 21.67 o 6 1 0 2056.30 2029.99 22.61 o 7 1 0 118.60 107.18 6.46 o 8 1 0 127.80 115.46 7.29 o 9 1 0 320.80 336.35 11.83 o 10 1 0 59.99 46.25 7.23 o 11 1 0 139.84 142.95 10.53 o -10 2 0 375.10 412.47 14.10 o -9 2 0 546.50 553.01 14.66 o -8 2 0 96.06 101.83 7.26 o -7 2 0 1202.51 1202.66 19.06 o -6 2 0 491.24 556.83 11.11 o -5 2 0 642.96 585.79 10.22 o -4 2 0 1080.33 1206.13 15.77 o -3 2 0 4782.64 4516.72 56.14 o -2 2 0 4044.88 4336.56 53.45 o -1 2 0 198.53 187.37 3.69 o 0 2 0 3.02 4.57 1.43 o 1 2 0 3404.78 3261.44 47.46 o 2 2 0 19.94 25.66 2.30 o 3 2 0 786.80 683.27 10.78 o 4 2 0 3357.64 3614.95 41.20 o 5 2 0 2592.18 2485.30 30.23 o 6 2 0 133.07 170.30 6.84 o 7 2 0 641.79 629.15 13.58 o 8 2 0 939.98 928.54 18.79 o 9 2 0 1.39 -2.24 5.02 o 10 2 0 237.99 253.53 11.72 o 11 2 0 399.14 437.77 15.77 o -10 3 0 260.91 248.82 11.80 o -9 3 0 0.05 8.01 5.40 o -8 3 0 603.46 659.44 14.77 o -7 3 0 320.19 357.72 10.34 o -6 3 0 1182.14 1130.54 15.90 o -5 3 0 765.19 846.11 12.61 o -4 3 0 1664.00 1678.01 20.42 o -3 3 0 3439.99 3979.26 39.12 o -2 3 0 29.70 37.68 3.05 o -1 3 0 6219.64 6622.97 62.37 o 0 3 0 966.12 926.61 8.50 o 1 3 0 0.25 7.18 1.88 o 2 3 0 5789.86 5319.55 83.10 o 3 3 0 3377.28 3494.97 40.43 o 4 3 0 688.98 741.26 12.83 o 5 3 0 1471.42 1602.61 21.86 o 6 3 0 1823.04 1731.10 23.11 o 7 3 0 332.42 341.37 10.28 o 8 3 0 72.93 76.70 6.65 o 9 3 0 630.73 683.54 16.29 o 10 3 0 379.78 383.07 13.85 o -10 4 0 1.01 4.38 6.32 o -9 4 0 427.48 452.62 13.99 o -8 4 0 332.52 353.81 11.58 o -7 4 0 12.97 11.36 4.46 o -6 4 0 695.35 764.51 13.80 o -5 4 0 2182.20 2100.40 24.36 o -4 4 0 543.16 585.34 10.22 o -3 4 0 1215.52 1308.40 13.74 o -2 4 0 4243.10 4764.85 46.94 o -1 4 0 492.52 425.30 7.12 o 0 4 0 447.96 488.55 6.27 o 1 4 0 2344.05 2109.43 29.65 o 2 4 0 875.67 885.26 13.77 o 3 4 0 270.08 239.82 6.54 o 4 4 0 3561.63 3826.17 49.85 o 5 4 0 1995.30 1763.15 25.27 o 6 4 0 4.17 0.42 4.05 o 7 4 0 536.96 483.38 12.36 o 8 4 0 807.62 834.33 16.96 o 9 4 0 137.83 134.47 9.03 o 10 4 0 66.93 72.87 8.42 o -10 5 0 656.54 646.11 18.18 o -9 5 0 79.78 68.44 7.76 o -8 5 0 38.85 28.51 5.87 o -7 5 0 439.70 498.34 12.86 o -6 5 0 800.69 814.61 14.85 o -5 5 0 0.33 1.69 3.66 o -4 5 0 2253.59 2234.14 23.86 o -3 5 0 2797.50 3021.62 29.23 o -2 5 0 19.32 21.03 3.10 o -1 5 0 2529.90 2573.91 25.24 o 0 5 0 3368.20 3187.42 27.75 o 1 5 0 743.77 813.80 13.33 o 2 5 0 107.65 96.84 4.71 o 3 5 0 2760.24 2915.19 39.37 o 4 5 0 689.67 640.01 11.55 o 5 5 0 3.43 -3.49 3.49 o 6 5 0 1337.08 1264.09 20.31 o 7 5 0 1522.01 1553.95 25.08 o 8 5 0 48.12 24.61 6.07 o 9 5 0 345.82 376.23 13.41 o 10 5 0 345.87 308.87 13.63 o -9 6 0 267.35 252.81 11.89 o -8 6 0 548.64 613.22 15.71 o -7 6 0 400.85 365.50 11.75 o -6 6 0 85.72 88.72 6.54 o -5 6 0 612.56 607.68 12.86 o -4 6 0 1311.65 1362.54 19.17 o -3 6 0 1.85 7.62 3.21 o -2 6 0 1025.08 1074.60 15.57 o -1 6 0 2395.83 2285.32 25.69 o 0 6 0 398.54 424.48 6.22 o 1 6 0 2648.51 2526.64 41.51 o 2 6 0 1684.80 1759.86 28.35 o 3 6 0 914.51 976.95 16.26 o 4 6 0 0.42 0.28 3.77 o 5 6 0 865.48 822.23 17.87 o 6 6 0 709.72 715.80 14.82 o 7 6 0 51.73 34.25 6.18 o 8 6 0 375.81 374.01 13.02 o 9 6 0 315.71 339.15 13.44 o -9 7 0 236.95 217.12 11.83 o -8 7 0 3.59 9.48 6.07 o -7 7 0 711.04 729.37 17.01 o -6 7 0 828.19 777.56 17.15 o -5 7 0 24.94 27.46 5.07 o -4 7 0 280.39 254.06 8.87 o -3 7 0 1096.37 1111.23 17.87 o -2 7 0 930.74 932.31 15.02 o -1 7 0 108.74 113.02 5.85 o 0 7 0 1479.40 1356.21 15.39 o 1 7 0 467.78 436.80 10.00 o 2 7 0 34.97 29.43 4.38 o 3 7 0 502.71 552.20 13.24 o 4 7 0 1190.00 1124.14 20.59 o 5 7 0 43.11 40.23 5.71 o 6 7 0 52.72 40.29 6.10 o 7 7 0 122.56 128.73 8.76 o 8 7 0 167.75 182.88 10.45 o 9 7 0 10.81 0.06 6.51 o -8 8 0 444.83 470.85 15.38 o -7 8 0 521.36 496.68 14.82 o -6 8 0 32.07 26.54 5.99 o -5 8 0 1083.19 1022.59 18.37 o -4 8 0 1498.48 1632.54 23.75 o -3 8 0 155.31 141.78 7.40 o -2 8 0 156.96 183.96 7.76 o -1 8 0 1190.38 1195.68 17.15 o 0 8 0 263.81 284.38 6.46 o 1 8 0 8.00 18.12 4.52 o 2 8 0 1473.87 1656.59 23.47 o 3 8 0 1265.88 1213.39 21.34 o 4 8 0 1.76 -4.63 4.63 o 5 8 0 539.13 524.58 13.74 o 6 8 0 369.60 389.89 12.75 o 7 8 0 31.14 35.41 7.12 o 8 8 0 68.42 78.97 8.73 o -7 9 0 29.71 16.04 6.68 o -6 9 0 628.59 594.27 16.13 o -5 9 0 1244.49 1329.65 22.06 o -4 9 0 26.89 19.31 5.46 o -3 9 0 260.43 289.19 10.36 o -2 9 0 1737.10 1696.13 22.22 o -1 9 0 38.83 33.03 5.35 o 0 9 0 199.52 183.28 5.91 o 1 9 0 1794.43 1955.65 33.22 o 2 9 0 987.72 1009.59 18.62 o 3 9 0 255.24 259.74 10.20 o 4 9 0 795.18 795.10 18.26 o 5 9 0 759.30 770.11 17.29 o 6 9 0 55.66 52.12 7.29 o 7 9 0 298.19 284.23 12.86 o -6 10 0 205.03 202.25 11.14 o -5 10 0 100.86 91.58 8.31 o -4 10 0 712.26 718.93 17.54 o -3 10 0 619.94 615.99 15.41 o -2 10 0 56.33 55.56 6.51 o -1 10 0 1031.11 947.41 18.01 o 0 10 0 1570.00 1619.56 21.47 o 1 10 0 238.64 235.55 10.25 o 2 10 0 511.12 509.23 13.97 o 3 10 0 793.29 776.26 17.54 o 4 10 0 177.01 195.37 10.36 o 5 10 0 455.69 431.20 14.49 o 6 10 0 377.77 395.24 14.57 o -5 11 0 366.35 401.03 14.74 o -4 11 0 48.59 37.38 7.34 o -3 11 0 346.62 340.98 12.86 o -2 11 0 793.56 776.87 17.96 o -1 11 0 397.27 419.04 13.66 o 0 11 0 0.20 1.65 3.88 o 1 11 0 581.86 611.56 16.07 o 2 11 0 869.04 864.92 19.01 o 3 11 0 226.45 212.58 10.97 o 4 11 0 187.96 170.66 10.45 o 5 11 0 180.37 178.89 11.25 o -3 12 0 419.42 403.41 14.82 o -2 12 0 101.25 99.61 9.01 o -1 12 0 0.47 -4.29 5.96 o 0 12 0 1060.43 1078.17 23.41 o 1 12 0 296.27 287.92 12.75 o 2 12 0 1.38 1.77 6.26 o 3 12 0 237.64 201.72 11.53 o -3 -12 1 5.72 5.49 6.59 o -2 -12 1 230.74 229.76 12.00 o -1 -12 1 414.08 434.86 15.27 o 0 -12 1 3.81 0.53 6.37 o 1 -12 1 544.15 548.99 16.60 o 2 -12 1 178.80 163.84 10.53 o 3 -12 1 131.79 143.97 10.20 o -5 -11 1 23.89 14.19 7.26 o -4 -11 1 22.48 20.75 7.04 o -3 -11 1 473.12 475.17 15.18 o -2 -11 1 30.40 33.78 6.79 o -1 -11 1 103.85 103.16 8.62 o 0 -11 1 647.34 686.98 12.01 o 1 -11 1 431.05 410.14 13.58 o 2 -11 1 91.59 72.54 7.79 o 3 -11 1 181.42 164.17 9.95 o 4 -11 1 88.29 86.12 8.59 o 5 -11 1 17.13 14.71 6.71 o -6 -10 1 16.55 12.08 6.98 o -5 -10 1 173.00 165.89 10.31 o -4 -10 1 942.58 943.48 19.65 o -3 -10 1 16.50 12.30 5.79 o -2 -10 1 380.79 378.14 12.61 o -1 -10 1 1395.04 1398.73 27.18 o 0 -10 1 747.78 672.34 11.04 o 1 -10 1 326.54 311.69 11.33 o 2 -10 1 1111.06 1100.11 19.76 o 3 -10 1 439.64 483.71 13.91 o 4 -10 1 2.74 -0.69 5.29 o 5 -10 1 697.13 686.59 17.48 o 6 -10 1 323.67 310.36 13.16 o -7 -9 1 48.44 55.28 8.28 o -6 -9 1 683.67 733.83 18.01 o -5 -9 1 592.51 575.62 15.49 o -4 -9 1 15.81 7.62 5.68 o -3 -9 1 827.15 804.69 16.76 o -2 -9 1 1900.35 2014.75 30.23 o -1 -9 1 39.50 17.10 5.15 o 0 -9 1 649.87 635.82 10.51 o 1 -9 1 1551.99 1498.51 23.94 o 2 -9 1 694.03 758.11 15.49 o 3 -9 1 106.77 99.50 7.32 o 4 -9 1 1196.92 1252.84 20.62 o 5 -9 1 588.55 553.42 14.99 o 6 -9 1 12.82 13.24 6.10 o 7 -9 1 239.72 247.77 11.94 o -8 -8 1 447.87 423.36 15.27 o -7 -8 1 369.69 402.66 14.05 o -6 -8 1 161.58 141.04 9.14 o -5 -8 1 69.58 72.15 7.04 o -4 -8 1 1647.59 1588.76 26.38 o -3 -8 1 905.65 979.31 18.04 o -2 -8 1 128.39 142.23 7.51 o -1 -8 1 1616.62 1672.13 29.59 o 0 -8 1 895.76 846.62 20.44 o 1 -8 1 61.52 60.96 5.46 o 2 -8 1 387.64 377.31 10.58 o 3 -8 1 1633.84 1783.46 23.05 o 4 -8 1 745.77 698.78 14.77 o 5 -8 1 15.08 12.88 5.07 o 6 -8 1 612.74 612.72 15.41 o 7 -8 1 651.63 607.79 16.26 o 8 -8 1 2.86 -2.05 6.04 o -9 -7 1 394.52 365.23 14.71 o -8 -7 1 87.75 103.08 9.03 o -7 -7 1 5.75 9.12 5.51 o -6 -7 1 261.98 262.84 10.47 o -5 -7 1 1730.82 1658.25 22.14 o -4 -7 1 455.10 484.01 12.03 o -3 -7 1 107.45 101.08 6.40 o -2 -7 1 2478.55 2558.58 41.81 o -1 -7 1 1657.69 1512.64 24.80 o 0 -7 1 61.59 43.42 4.32 o 1 -7 1 921.46 841.95 13.52 o 2 -7 1 1769.86 1884.52 22.78 o 3 -7 1 23.99 23.97 4.49 o 4 -7 1 158.87 158.41 7.51 o 5 -7 1 956.96 895.38 16.35 o 6 -7 1 1481.17 1459.58 25.88 o 7 -7 1 48.28 44.31 6.57 o 8 -7 1 420.00 469.97 14.77 o 9 -7 1 185.26 166.72 10.86 o -9 -6 1 250.05 274.73 12.69 o -8 -6 1 0.12 -0.69 5.57 o -7 -6 1 673.98 681.49 15.82 o -6 -6 1 488.98 440.82 12.25 o -5 -6 1 22.96 32.81 5.15 o -4 -6 1 672.43 672.35 12.94 o -3 -6 1 1264.66 1332.70 23.25 o -2 -6 1 377.29 306.32 8.26 o -1 -6 1 198.45 215.46 6.87 o 0 -6 1 2767.12 2688.69 25.06 o 1 -6 1 1250.76 1305.77 15.49 o 2 -6 1 194.30 191.36 6.65 o 3 -6 1 59.42 42.64 4.29 o 4 -6 1 729.20 736.36 13.16 o 5 -6 1 84.95 74.73 5.85 o 6 -6 1 379.09 332.78 10.56 o 7 -6 1 450.50 488.39 13.41 o 8 -6 1 260.67 245.97 10.89 o 9 -6 1 0.16 -2.13 5.76 o -10 -5 1 102.60 102.16 9.67 o -9 -5 1 148.14 145.30 9.75 o -8 -5 1 859.63 908.18 18.92 o -7 -5 1 876.44 830.40 16.51 o -6 -5 1 12.38 13.47 4.79 o -5 -5 1 815.18 756.06 13.66 o -4 -5 1 435.63 410.70 9.70 o -3 -5 1 0.05 -1.33 2.94 o -2 -5 1 2001.68 1984.38 28.10 o -1 -5 1 2471.70 2286.99 32.28 o 0 -5 1 199.26 195.05 4.11 o 1 -5 1 984.63 1042.73 13.33 o 2 -5 1 817.30 853.29 11.64 o 3 -5 1 2303.95 2213.20 27.96 o 4 -5 1 316.48 344.31 9.50 o 5 -5 1 1175.06 1196.46 16.60 o 6 -5 1 758.91 881.38 15.43 o 7 -5 1 37.71 35.85 5.62 o 8 -5 1 662.51 646.25 15.63 o 9 -5 1 380.92 363.84 13.16 o 10 -5 1 92.40 76.48 8.73 o -10 -4 1 221.62 203.49 11.47 o -9 -4 1 465.85 505.68 14.91 o -8 -4 1 431.90 388.86 12.39 o -7 -4 1 2.61 6.79 4.63 o -6 -4 1 1308.00 1245.11 17.65 o -5 -4 1 366.69 420.03 9.95 o -4 -4 1 86.96 106.18 5.35 o -3 -4 1 4281.40 4622.21 49.54 o -2 -4 1 2188.19 2080.92 22.89 o -1 -4 1 260.57 301.50 6.82 o 0 -4 1 1297.86 1201.50 12.66 o 1 -4 1 3506.25 3834.34 31.42 o 2 -4 1 211.83 178.28 5.35 o 3 -4 1 1901.57 2137.77 19.01 o 4 -4 1 4103.36 4094.58 46.50 o 5 -4 1 1506.84 1545.25 17.68 o 6 -4 1 157.57 139.54 6.95 o 7 -4 1 1077.88 1092.11 19.37 o 8 -4 1 483.76 459.91 13.00 o 9 -4 1 12.01 9.64 5.49 o 10 -4 1 223.01 205.87 11.36 o -10 -3 1 342.41 370.85 13.94 o -9 -3 1 8.42 3.33 5.35 o -8 -3 1 183.65 195.54 9.17 o -7 -3 1 1154.05 1126.91 17.65 o -6 -3 1 35.16 49.63 5.04 o -5 -3 1 605.79 622.89 11.33 o -4 -3 1 3838.65 4062.66 47.10 o -3 -3 1 430.43 359.49 7.29 o -2 -3 1 164.93 146.94 4.54 o -1 -3 1 1808.57 1628.02 16.74 o 0 -3 1 136.11 81.97 5.00 o 1 -3 1 91.86 109.37 3.57 o 2 -3 1 3053.88 3407.44 30.92 o 3 -3 1 3449.58 3382.94 33.47 o 4 -3 1 666.90 697.56 10.53 o 5 -3 1 750.50 820.53 13.49 o 6 -3 1 577.26 611.09 11.91 o 7 -3 1 52.72 55.06 5.40 o 8 -3 1 7.59 8.40 4.74 o 9 -3 1 324.50 332.84 12.00 o 10 -3 1 391.10 395.12 14.08 o -10 -2 1 106.87 110.70 9.09 o -9 -2 1 389.24 436.80 13.44 o -8 -2 1 593.99 570.27 13.83 o -7 -2 1 512.27 463.65 11.53 o -6 -2 1 1789.97 1813.75 23.25 o -5 -2 1 5061.50 5392.51 46.30 o -4 -2 1 46.15 42.53 3.57 o -3 -2 1 1877.33 1897.85 20.17 o -2 -2 1 2848.18 2788.15 25.96 o -1 -2 1 1095.05 1329.99 13.00 o 0 -2 1 588.88 553.71 6.11 o 1 -2 1 477.10 472.46 5.74 o 2 -2 1 3732.40 3788.49 33.00 o 3 -2 1 1.60 6.82 2.08 o 4 -2 1 1226.22 1191.22 15.27 o 5 -2 1 2363.00 2390.01 25.05 o 6 -2 1 157.68 155.61 6.51 o 7 -2 1 11.22 18.09 4.29 o 8 -2 1 839.30 819.93 15.96 o 9 -2 1 292.85 304.49 11.28 o 10 -2 1 3.78 -1.63 5.62 o 11 -2 1 155.82 159.46 10.94 o -10 -1 1 343.48 346.00 13.13 o -9 -1 1 272.79 273.54 10.97 o -8 -1 1 433.47 431.20 12.00 o -7 -1 1 321.98 319.01 9.61 o -6 -1 1 1727.15 1917.57 22.53 o -5 -1 1 40.87 46.63 3.93 o -4 -1 1 4946.89 5006.53 44.14 o -3 -1 1 5099.98 4924.37 48.27 o -2 -1 1 3472.79 3628.97 34.11 o -1 -1 1 1132.13 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