#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236503.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_2236503_Fobs loop_ _publ_author_name 'Kakizawa, Taeko' _publ_section_title ; Octacarbonyldi-\m~2~-hydrido-[\m~3~-(1,3,5-trimethylphenyl)phosphinidene](triphenylphosphane)-triangulo-triruthenium ; _journal_coeditor_code NC2293 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1293 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.224 _cell_angle_beta 94.623 _cell_angle_gamma 95.017 _cell_length_a 11.5954 _cell_length_b 12.0870 _cell_length_c 13.4304 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file nc2293Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kaki9' _shelx_refln_list_code 4 _shelx_f_calc_maximum 280.14 _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 5214.55 0.76 0.23 o 2 0 0 14270.88 14147.93 238.40 o 3 0 0 119.84 137.74 3.55 o 4 0 0 2131.25 2150.19 37.62 o 5 0 0 2333.80 2166.27 23.41 o 6 0 0 265.55 225.40 2.25 o 7 0 0 91.80 98.51 1.97 o 8 0 0 1911.37 1812.34 13.04 o 9 0 0 1643.21 1655.14 11.76 o 10 0 0 4595.36 4520.25 86.65 o 11 0 0 4870.51 4863.60 64.12 o 12 0 0 134.84 116.01 7.02 o 13 0 0 856.12 869.85 16.90 o 14 0 0 175.25 154.47 43.42 o -14 1 0 529.54 521.53 142.68 o -13 1 0 342.28 276.82 75.94 o -12 1 0 5063.60 5335.16 86.44 o -11 1 0 1177.90 1185.64 8.17 o -10 1 0 2586.53 2454.82 64.85 o -9 1 0 5281.23 5372.97 85.39 o -8 1 0 1349.58 1401.60 59.78 o -7 1 0 2855.68 2795.03 17.30 o -6 1 0 1638.79 1727.09 6.13 o -5 1 0 133.23 121.15 3.07 o -4 1 0 392.93 404.02 4.90 o -3 1 0 1501.37 1436.44 9.41 o -2 1 0 25622.53 26317.36 245.66 o -1 1 0 22104.30 18491.38 7.27 o 0 1 0 2.45 1.39 0.33 o 1 1 0 20488.47 19054.71 202.00 o 2 1 0 2341.59 2250.45 22.96 o 3 1 0 5358.40 5324.74 38.71 o 4 1 0 10743.59 11249.83 59.54 o 5 1 0 2089.02 2092.93 51.80 o 6 1 0 31.41 49.68 2.21 o 7 1 0 140.05 136.34 4.20 o 8 1 0 79.00 92.08 8.82 o 9 1 0 6606.66 6391.97 177.97 o 10 1 0 6188.49 6203.38 41.23 o 11 1 0 444.83 485.39 9.49 o 12 1 0 1438.24 1385.87 43.49 o 13 1 0 571.82 477.37 125.83 o 14 1 0 42.73 23.87 13.72 o -15 2 0 17.99 10.63 5.67 o -14 2 0 678.00 715.81 23.28 o -13 2 0 1400.61 1501.49 49.98 o -12 2 0 87.93 102.57 25.26 o -11 2 0 939.01 923.77 10.99 o -10 2 0 1633.59 1632.06 57.07 o -9 2 0 1183.79 1188.93 30.72 o -8 2 0 1694.67 1703.72 10.25 o -7 2 0 615.00 588.08 9.23 o -6 2 0 6305.10 6034.32 48.93 o -5 2 0 712.72 905.94 6.63 o -4 2 0 40.13 61.65 1.16 o -3 2 0 6614.55 5999.04 6.08 o -2 2 0 39574.89 39303.32 56.26 o -1 2 0 74.18 166.10 3.62 o 0 2 0 10481.71 10317.19 239.88 o 1 2 0 11160.50 11356.73 316.56 o 2 2 0 49.01 100.51 1.99 o 3 2 0 9627.07 9920.20 112.51 o 4 2 0 1614.00 1668.95 16.75 o 5 2 0 185.46 144.07 2.26 o 6 2 0 310.11 441.30 50.67 o 7 2 0 754.59 761.06 12.12 o 8 2 0 11132.34 11295.61 169.94 o 9 2 0 4640.09 4616.27 99.10 o 10 2 0 281.23 293.84 7.90 o 11 2 0 2380.84 2511.02 70.87 o 12 2 0 94.42 81.23 3.12 o 13 2 0 252.83 205.18 58.59 o 14 2 0 371.98 284.15 84.25 o -14 3 0 76.47 50.14 15.91 o -13 3 0 37.24 35.74 4.50 o -12 3 0 205.83 223.40 3.00 o -11 3 0 1540.25 1666.33 74.05 o -10 3 0 3982.35 4151.37 61.57 o -9 3 0 634.78 668.34 9.93 o -8 3 0 9335.69 9390.10 130.68 o -7 3 0 4543.78 4494.46 94.37 o -6 3 0 2426.86 2469.26 42.02 o -5 3 0 11.92 9.38 1.54 o -4 3 0 7915.89 7650.80 7.94 o -3 3 0 14193.07 14883.40 31.40 o -2 3 0 6138.37 6266.42 6.49 o -1 3 0 15343.18 15245.88 124.04 o 0 3 0 5607.14 5532.31 46.70 o 1 3 0 24074.30 25010.09 99.95 o 2 3 0 18.40 22.39 3.43 o 3 3 0 7287.35 6942.75 161.82 o 4 3 0 7.00 6.27 3.28 o 5 3 0 145.64 109.04 9.79 o 6 3 0 4542.18 4577.31 45.98 o 7 3 0 12190.21 12382.34 176.31 o 8 3 0 388.48 444.66 4.25 o 9 3 0 3125.27 3342.08 12.01 o 10 3 0 3689.53 3808.63 73.71 o 11 3 0 21.98 19.84 3.19 o 12 3 0 4.65 -5.11 5.11 o 13 3 0 47.08 28.08 26.63 o 14 3 0 17.71 4.75 3.75 o -14 4 0 888.87 891.87 28.12 o -13 4 0 363.64 300.29 86.43 o -12 4 0 2430.37 2465.65 41.17 o -11 4 0 2830.14 2857.95 34.60 o -10 4 0 235.32 244.86 3.52 o -9 4 0 5279.76 5342.88 183.02 o -8 4 0 95.47 103.81 5.63 o -7 4 0 1030.63 1037.66 19.15 o -6 4 0 1317.76 1289.01 4.74 o -5 4 0 19059.49 19057.73 292.26 o -4 4 0 718.76 853.05 2.46 o -3 4 0 16926.59 16657.13 97.81 o -2 4 0 11892.29 11535.67 81.20 o -1 4 0 2.67 36.32 18.55 o 0 4 0 226.37 214.38 10.04 o 1 4 0 6304.37 6307.65 98.60 o 2 4 0 14758.35 15273.20 260.92 o 3 4 0 6.13 10.87 2.40 o 4 4 0 1628.78 1647.18 41.94 o 5 4 0 8750.70 8767.90 192.59 o 6 4 0 8088.15 8797.74 89.45 o 7 4 0 1301.11 1265.68 26.95 o 8 4 0 4724.48 5255.21 10.24 o 9 4 0 1062.30 1238.68 37.05 o 10 4 0 81.79 82.26 5.50 o 11 4 0 1059.77 1050.74 75.16 o 12 4 0 150.23 156.75 102.39 o 13 4 0 938.07 849.64 475.80 o 14 4 0 12.07 1.20 4.23 o -14 5 0 0.58 2.91 5.31 o -13 5 0 80.34 63.69 22.59 o -12 5 0 575.39 595.33 20.74 o -11 5 0 302.23 297.04 11.33 o -10 5 0 5648.21 5541.17 137.46 o -9 5 0 846.20 826.89 20.80 o -8 5 0 2369.28 2339.09 14.73 o -7 5 0 75.04 94.04 2.36 o -6 5 0 2745.49 2684.87 46.96 o -5 5 0 5249.11 5199.25 10.82 o -4 5 0 12920.16 12564.07 69.01 o -3 5 0 107.94 76.10 1.91 o -2 5 0 16225.84 16988.47 104.62 o -1 5 0 9430.62 9600.13 73.04 o 0 5 0 13605.31 13383.46 156.45 o 1 5 0 19555.98 20281.22 250.40 o 2 5 0 687.92 719.01 22.88 o 3 5 0 1608.22 1598.53 42.88 o 4 5 0 4715.37 4895.03 19.97 o 5 5 0 1548.00 1581.84 6.55 o 6 5 0 4990.98 5363.79 56.13 o 7 5 0 3386.25 3583.67 99.99 o 8 5 0 781.62 842.49 36.45 o 9 5 0 890.67 974.16 34.55 o 10 5 0 109.24 111.77 9.43 o 11 5 0 1683.35 1730.74 67.77 o 12 5 0 908.02 807.18 450.38 o 13 5 0 292.73 278.52 172.55 o -14 6 0 174.76 156.39 46.51 o -13 6 0 238.63 186.61 62.94 o -12 6 0 1069.74 1033.77 24.72 o -11 6 0 7644.33 7742.09 170.24 o -10 6 0 99.28 104.06 3.65 o -9 6 0 3374.29 3386.77 80.04 o -8 6 0 62.58 56.15 3.22 o -7 6 0 1096.43 1062.09 17.16 o -6 6 0 2147.96 2017.39 4.70 o -5 6 0 2849.23 2773.53 87.03 o -4 6 0 2672.73 2653.80 8.22 o -3 6 0 583.73 476.55 3.38 o -2 6 0 1182.84 1266.27 34.19 o -1 6 0 27232.84 27787.68 54.02 o 0 6 0 6821.55 6543.40 38.13 o 1 6 0 841.28 662.52 128.64 o 2 6 0 2738.57 2649.01 26.52 o 3 6 0 3908.38 3958.50 8.21 o 4 6 0 956.16 943.41 13.76 o 5 6 0 6267.10 6225.83 65.84 o 6 6 0 6222.83 6643.56 30.40 o 7 6 0 1202.43 1328.15 31.40 o 8 6 0 249.93 247.43 4.43 o 9 6 0 346.34 410.91 11.93 o 10 6 0 2294.93 2570.96 61.45 o 11 6 0 322.20 298.33 81.85 o 12 6 0 568.00 601.19 38.27 o 13 6 0 10.30 6.61 2.79 o -14 7 0 20.05 20.11 11.47 o -13 7 0 2713.88 2687.27 137.00 o -12 7 0 1619.48 1562.69 46.72 o -11 7 0 438.25 452.77 13.62 o -10 7 0 1589.59 1520.25 30.32 o -9 7 0 4.92 5.73 5.16 o -8 7 0 0.87 4.58 5.57 o -7 7 0 2529.32 2481.97 7.46 o -6 7 0 2352.01 2340.67 31.49 o -5 7 0 344.66 287.93 3.28 o -4 7 0 576.33 604.13 9.30 o -3 7 0 1823.96 1716.00 37.87 o -2 7 0 16687.65 16495.41 19.54 o -1 7 0 3653.20 3711.16 24.76 o 0 7 0 4693.42 4707.38 17.93 o 1 7 0 1334.07 1343.24 5.05 o 2 7 0 3252.02 3104.96 154.90 o 3 7 0 25.30 23.27 1.54 o 4 7 0 5525.95 5440.50 10.14 o 5 7 0 2139.71 2288.90 15.63 o 6 7 0 0.03 5.25 3.70 o 7 7 0 56.41 59.64 1.62 o 8 7 0 690.05 696.68 4.61 o 9 7 0 2045.94 2164.02 41.00 o 10 7 0 765.62 660.99 117.16 o 11 7 0 479.49 523.24 135.56 o 12 7 0 6.72 3.69 1.58 o -13 8 0 1.80 10.56 7.22 o -12 8 0 551.21 517.34 3.98 o -11 8 0 527.00 483.69 9.37 o -10 8 0 216.29 213.08 16.31 o -9 8 0 611.47 624.15 22.11 o -8 8 0 545.17 523.32 6.77 o -7 8 0 340.22 341.21 3.48 o -6 8 0 35.70 31.45 3.28 o -5 8 0 277.24 255.32 6.77 o -4 8 0 5366.88 5290.96 34.92 o -3 8 0 17639.33 16172.41 1588.34 o -2 8 0 6.75 20.79 3.22 o -1 8 0 2030.68 2000.59 39.02 o 0 8 0 518.24 536.87 3.85 o 1 8 0 454.54 437.24 1.70 o 2 8 0 2080.60 1992.21 44.32 o 3 8 0 920.04 874.40 38.83 o 4 8 0 836.33 909.37 2.86 o 5 8 0 1068.04 1110.22 5.71 o 6 8 0 91.88 85.69 2.99 o 7 8 0 2355.63 2458.24 24.97 o 8 8 0 3281.74 3731.22 92.10 o 9 8 0 38.81 43.39 3.97 o 10 8 0 1639.90 1619.84 861.61 o 11 8 0 71.35 52.65 33.90 o -13 9 0 656.26 612.78 18.21 o -12 9 0 622.10 594.38 8.96 o -11 9 0 221.94 204.26 17.88 o -10 9 0 556.40 482.16 80.60 o -9 9 0 1.28 -2.87 6.58 o -8 9 0 673.20 679.42 18.14 o -7 9 0 108.17 114.73 3.67 o -6 9 0 750.50 705.86 25.36 o -5 9 0 8395.30 8504.67 221.23 o -4 9 0 13635.96 13927.94 24.52 o -3 9 0 1645.02 1670.56 25.38 o -2 9 0 6562.45 6721.93 31.95 o -1 9 0 332.00 303.18 3.23 o 0 9 0 650.59 608.90 6.39 o 1 9 0 493.70 532.27 5.97 o 2 9 0 22.75 23.56 1.70 o 3 9 0 28.92 31.44 5.71 o 4 9 0 662.80 763.97 18.95 o 5 9 0 184.41 186.76 5.59 o 6 9 0 7402.13 7721.54 83.41 o 7 9 0 212.59 209.10 7.65 o 8 9 0 1718.44 1971.62 66.48 o 9 9 0 703.90 2.88 2.48 o 10 9 0 163.21 122.85 90.35 o 11 9 0 34.96 14.76 13.92 o -12 10 0 5.44 10.34 7.54 o -11 10 0 181.66 166.47 3.51 o -10 10 0 487.45 455.96 27.01 o -9 10 0 1369.82 1316.03 43.29 o -8 10 0 184.90 159.57 18.04 o -7 10 0 11.18 13.43 4.45 o -6 10 0 6550.85 6636.55 85.52 o -5 10 0 5661.72 5389.72 19.60 o -4 10 0 5058.49 4903.19 25.94 o -3 10 0 3729.92 3680.83 26.95 o -2 10 0 196.62 197.49 3.47 o -1 10 0 128.41 134.38 5.58 o 0 10 0 787.72 836.46 6.16 o 1 10 0 297.99 297.17 8.32 o 2 10 0 924.80 969.06 3.14 o 3 10 0 37.09 45.01 1.72 o 4 10 0 956.87 1017.87 19.54 o 5 10 0 4862.54 5013.08 83.05 o 6 10 0 37.64 30.33 4.45 o 7 10 0 2422.54 2761.38 50.74 o 8 10 0 504.60 3.27 1.34 o 9 10 0 35.88 10.08 18.67 o 10 10 0 387.24 256.10 172.58 o -11 11 0 625.55 648.96 24.31 o -10 11 0 715.96 728.70 20.55 o -9 11 0 121.12 123.19 8.33 o -8 11 0 152.71 150.67 5.02 o -7 11 0 1529.32 1390.40 55.29 o -6 11 0 84.84 92.56 14.40 o -5 11 0 3149.45 3210.57 14.53 o -4 11 0 2474.18 2440.03 7.46 o -3 11 0 326.58 273.18 4.41 o -2 11 0 1472.12 1412.54 23.84 o -1 11 0 493.36 478.87 23.14 o 0 11 0 2883.36 2878.59 10.73 o 1 11 0 980.16 996.67 17.38 o 2 11 0 227.21 238.41 3.73 o 3 11 0 883.11 849.01 19.16 o 4 11 0 4818.05 4893.02 35.72 o 5 11 0 33.26 32.59 4.61 o 6 11 0 3357.35 3806.38 8.67 o 7 11 0 1111.14 0.32 1.66 o 8 11 0 83.72 12.90 9.41 o 9 11 0 179.02 118.28 71.93 o -10 12 0 251.71 267.42 5.68 o -9 12 0 10.02 8.10 7.62 o -8 12 0 1475.02 1349.63 62.66 o -7 12 0 362.48 332.34 13.55 o -6 12 0 2570.78 2453.04 20.47 o -5 12 0 1152.02 1182.27 11.07 o -4 12 0 44.51 48.32 5.69 o -3 12 0 52.89 82.15 7.45 o -2 12 0 2023.15 2112.72 11.46 o -1 12 0 1868.72 1839.23 39.27 o 0 12 0 182.89 179.38 8.66 o 1 12 0 200.40 206.86 29.03 o 2 12 0 1239.45 1192.68 51.12 o 3 12 0 2248.49 2344.75 65.62 o 4 12 0 851.13 884.34 47.31 o 5 12 0 4047.65 3756.58 673.22 o 6 12 0 520.60 2.22 1.43 o 7 12 0 120.33 2.76 1.50 o 8 12 0 22.67 13.98 11.80 o -9 13 0 195.18 179.87 13.12 o -8 13 0 704.81 647.06 30.21 o -7 13 0 1274.85 1210.46 25.40 o -6 13 0 526.78 482.30 6.07 o -5 13 0 76.01 78.12 5.27 o -4 13 0 213.68 252.94 5.33 o -3 13 0 1611.60 1746.29 30.61 o -2 13 0 355.51 369.88 6.52 o -1 13 0 1.29 1.41 4.17 o 0 13 0 50.55 63.45 8.23 o 1 13 0 744.03 726.29 72.82 o 2 13 0 191.74 173.04 29.64 o 3 13 0 989.97 1087.46 8.49 o 4 13 0 1676.24 1699.94 963.97 o 5 13 0 26.46 8.97 9.16 o 6 13 0 19.00 18.68 15.94 o -7 14 0 0.44 5.52 2.87 o -6 14 0 139.97 124.40 13.10 o -5 14 0 189.90 190.35 6.07 o -4 14 0 2415.31 2524.70 10.25 o -3 14 0 869.84 831.72 6.85 o -2 14 0 901.27 946.29 21.68 o -1 14 0 75.99 33.61 23.20 o 0 14 0 738.01 736.57 8.11 o 1 14 0 27.98 45.46 6.84 o 2 14 0 985.10 1028.18 9.18 o 3 14 0 108.54 119.64 6.16 o -5 15 0 3520.07 3572.82 20.81 o -4 15 0 47.88 48.33 6.70 o -3 15 0 1707.40 1778.65 72.86 o -2 15 0 100.55 156.75 5.65 o -1 15 0 308.53 374.33 7.60 o 0 15 0 69.14 71.45 7.61 o 1 15 0 790.96 895.03 9.55 o -2 -15 1 1673.95 1796.89 12.93 o -1 -15 1 13.98 21.44 8.21 o 0 -15 1 1817.58 1910.12 11.96 o 1 -15 1 361.23 390.61 8.74 o 2 -15 1 1000.75 1090.46 11.14 o 3 -15 1 54.10 76.86 7.23 o 4 -15 1 1788.48 1911.22 15.54 o 5 -15 1 18.37 18.64 6.06 o -5 -14 1 47.34 60.43 5.70 o -4 -14 1 353.90 380.45 6.76 o -3 -14 1 844.77 892.61 8.77 o -2 -14 1 22.35 24.18 7.05 o -1 -14 1 2831.14 3021.65 13.98 o 0 -14 1 45.41 50.01 6.95 o 1 -14 1 208.22 233.50 6.88 o 2 -14 1 160.50 154.37 7.16 o 3 -14 1 411.21 458.57 15.07 o 4 -14 1 81.39 64.59 11.56 o 5 -14 1 111.20 117.23 6.97 o 6 -14 1 48.89 50.92 5.24 o 7 -14 1 936.60 910.38 48.33 o -7 -13 1 96.04 115.12 56.36 o -5 -13 1 1038.53 1145.75 611.36 o -4 -13 1 1450.50 1577.41 10.58 o -3 -13 1 1872.49 2015.77 10.88 o -2 -13 1 2413.63 2245.56 281.75 o -1 -13 1 564.63 689.04 7.89 o 0 -13 1 244.65 247.81 6.37 o 1 -13 1 47.16 47.67 8.00 o 2 -13 1 1.24 5.48 4.92 o 3 -13 1 51.49 32.10 6.46 o 4 -13 1 14.32 17.06 4.56 o 5 -13 1 446.20 455.45 15.49 o 6 -13 1 2633.71 2417.46 106.49 o 7 -13 1 0.97 8.84 4.02 o 8 -13 1 2262.18 2133.82 84.78 o 9 -13 1 838.27 775.18 34.35 o -8 -12 1 14.10 21.67 17.87 o -7 -12 1 76.72 56.98 33.98 o -6 -12 1 1803.10 1778.93 992.17 o -5 -12 1 119.40 128.08 10.87 o -4 -12 1 4193.75 4065.08 195.13 o -3 -12 1 2673.42 2903.47 42.95 o -2 -12 1 337.42 320.13 10.49 o -1 -12 1 47.44 55.35 2.08 o 0 -12 1 5.57 -5.31 5.31 o 1 -12 1 188.12 200.83 6.67 o 2 -12 1 502.53 494.57 11.59 o 3 -12 1 0.15 0.66 8.85 o 4 -12 1 338.90 380.47 11.82 o 5 -12 1 2020.23 2017.77 56.08 o 6 -12 1 627.94 601.23 10.43 o 7 -12 1 2145.81 2068.02 59.26 o 8 -12 1 56.45 48.62 6.95 o 9 -12 1 54.75 56.97 6.89 o 10 -12 1 63.96 80.98 9.26 o -9 -11 1 770.83 -0.18 2.53 o -8 -11 1 2.91 0.30 2.15 o -7 -11 1 791.38 49.28 31.12 o -6 -11 1 211.47 218.25 9.98 o -5 -11 1 4340.09 4593.64 157.95 o -4 -11 1 1909.32 1976.20 35.10 o -3 -11 1 35.90 32.71 10.92 o -2 -11 1 199.10 198.14 3.77 o -1 -11 1 230.12 225.93 11.78 o 0 -11 1 3787.32 3858.96 60.93 o 1 -11 1 515.46 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