#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201863.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_2201863_Fobs loop_ _publ_author_name 'Delgado, Esther' 'Alcalde, M. Isabel' 'Donnadieu, Bruno' 'Hernandez, Elisa' 'Sanchez-Nieves, Javier' _publ_section_title ; Hexacarbonyldicobalt addition across the C[tripleC bond of the alkynethiolate ligand in the cluster [Ru~3~(\m~3~,\h^2^-C[tripleCSiMe~3~)(\m-SC[tripleCSiMe~3~)(CO)~9~] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m207 _journal_page_last m209 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.882 _cell_angle_beta 87.813 _cell_angle_gamma 69.403 _cell_length_a 9.2407 _cell_length_b 12.0579 _cell_length_c 18.8415 _exptl_crystal_F_000 1036.00 _reflns_d_resolution_high 0.8041 _cod_data_source_file cf6246Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RUCO' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.54 _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 -5 1 0 5394.75 5284.41 99.33 o -4 1 0 6203.51 6802.10 78.12 o -3 1 0 160.29 123.17 19.73 o -2 1 0 812.42 556.68 22.07 o -1 1 0 4.51 132.42 25.07 o 2 1 0 3604.22 2758.89 191.64 o -7 2 0 2188.59 1672.16 694.88 o -6 2 0 12.37 14.74 22.25 o -5 2 0 2481.00 2726.29 78.92 o -4 2 0 12400.10 12744.93 245.35 o -3 2 0 17923.62 19315.22 526.05 o -1 2 0 9599.77 9226.48 133.64 o 1 2 0 3560.09 4834.56 85.23 o 2 2 0 177.74 83.79 21.84 o 3 2 0 237.80 332.21 23.90 o 4 2 0 8442.99 7717.06 321.15 o -7 3 0 2716.48 2874.44 46.30 o -6 3 0 2042.26 2057.50 30.11 o -5 3 0 403.47 371.22 16.39 o -4 3 0 3482.06 3451.82 70.12 o -3 3 0 4041.58 4017.49 52.71 o -2 3 0 1883.31 1764.91 36.65 o -1 3 0 11296.69 11578.44 151.24 o 1 3 0 1865.84 1774.18 21.71 o 2 3 0 16688.80 17948.48 312.98 o 5 3 0 11847.01 12317.45 200.19 o 6 3 0 3898.60 4203.39 141.06 o -8 4 0 423.53 432.18 28.19 o -7 4 0 89.39 103.08 15.75 o -6 4 0 703.27 739.37 18.70 o -5 4 0 7846.62 8346.90 180.01 o -4 4 0 1.56 1.09 13.34 o -3 4 0 18119.98 18468.70 151.09 o -2 4 0 15821.39 15178.74 341.05 o -1 4 0 3499.54 3530.79 54.49 o 0 4 0 226.01 160.47 16.65 o 1 4 0 1173.48 1227.41 19.49 o 2 4 0 10531.32 10431.93 49.13 o 3 4 0 19283.48 18046.54 123.29 o 4 4 0 13589.08 13096.60 226.04 o 5 4 0 6605.37 6636.72 118.26 o 6 4 0 1031.73 1026.45 22.02 o 7 4 0 205.69 203.15 20.84 o -8 5 0 521.48 430.18 29.39 o -7 5 0 329.82 323.98 16.57 o -6 5 0 6679.66 6668.65 160.20 o -5 5 0 1743.19 1838.22 33.29 o -4 5 0 3922.16 4084.49 65.92 o -3 5 0 155.06 163.65 12.67 o -2 5 0 3366.63 3474.59 39.21 o -1 5 0 321.14 305.57 14.13 o 0 5 0 35588.69 34690.60 420.16 o 1 5 0 1477.43 1487.66 19.67 o 2 5 0 1980.96 1948.06 21.91 o 3 5 0 7745.86 7844.44 44.91 o 4 5 0 11250.52 11237.65 100.51 o 5 5 0 8154.36 8213.28 151.62 o 6 5 0 2327.68 2309.92 48.08 o 7 5 0 55.85 64.58 15.87 o 8 5 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23.84 o 8 7 0 158.99 154.36 13.15 o 9 7 0 1575.85 1755.54 28.31 o 10 7 0 69.64 74.27 24.63 o -6 8 0 178.34 206.65 19.93 o -5 8 0 59.86 71.08 11.64 o -4 8 0 2.06 6.08 9.47 o -3 8 0 332.98 320.77 12.02 o -2 8 0 7035.60 7400.13 169.60 o -1 8 0 5363.44 5754.30 59.97 o 0 8 0 193.69 185.64 12.12 o 1 8 0 7046.73 7274.92 100.39 o 2 8 0 25.67 30.85 10.74 o 3 8 0 52.13 107.56 41.72 o 4 8 0 10070.32 10260.63 38.41 o 5 8 0 460.28 463.96 13.35 o 6 8 0 8051.32 8166.77 166.33 o 7 8 0 57.87 56.83 10.84 o 8 8 0 163.83 156.18 12.93 o 9 8 0 935.78 990.24 21.29 o 10 8 0 243.72 240.68 18.00 o -5 9 0 562.21 525.17 16.12 o -4 9 0 134.56 164.59 12.10 o -3 9 0 4640.72 4854.89 216.12 o -2 9 0 4096.72 4245.67 54.92 o -1 9 0 1008.42 1016.73 19.45 o 0 9 0 52.81 40.44 10.96 o 1 9 0 263.22 285.77 12.31 o 2 9 0 401.19 401.98 13.49 o 3 9 0 4453.87 4586.64 48.43 o 4 9 0 7541.72 7645.72 98.77 o 5 9 0 1170.47 1203.18 46.12 o 6 9 0 17.56 26.68 10.47 o 7 9 0 1577.90 1666.96 52.22 o 8 9 0 258.45 207.80 14.27 o 9 9 0 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5936.29 209.93 o 2 12 0 2233.09 2401.37 98.88 o 3 12 0 100.43 107.69 16.17 o 4 12 0 1.66 0.67 10.18 o 5 12 0 118.92 139.40 12.17 o 6 12 0 16.23 16.75 12.15 o 7 12 0 3280.77 3419.39 176.93 o 8 12 0 1629.59 1621.13 165.51 o 9 12 0 161.35 129.60 17.40 o -1 13 0 904.25 779.54 22.53 o 0 13 0 715.18 738.51 79.01 o 1 13 0 376.02 349.47 13.51 o 2 13 0 2.78 23.30 11.20 o 3 13 0 23.73 35.50 11.57 o 4 13 0 975.29 896.59 58.77 o 5 13 0 331.20 317.02 10.97 o 6 13 0 3237.36 2929.28 76.50 o 7 13 0 1168.93 1068.61 35.62 o 8 13 0 1.30 0.80 10.75 o 2 14 0 195.18 124.27 17.98 o 3 14 0 1457.28 1224.45 114.95 o 4 14 0 142.77 105.59 11.12 o 5 14 0 3084.19 2485.83 81.92 o 6 14 0 120.81 99.27 14.27 o -6 -14 1 58.85 82.55 40.02 o -5 -14 1 1204.33 985.90 52.39 o -4 -14 1 2602.37 2189.55 144.71 o -3 -14 1 41.85 26.36 10.94 o -2 -14 1 1589.98 1215.16 19.48 o -7 -13 1 3030.53 2788.46 317.87 o -6 -13 1 63.12 75.80 12.14 o -5 -13 1 75.26 75.12 11.73 o -4 -13 1 3141.59 3086.07 163.67 o -3 -13 1 1782.36 1826.76 111.36 o -2 -13 1 537.14 550.02 66.75 o -1 -13 1 193.63 182.61 18.53 o 0 -13 1 709.87 658.29 71.77 o -9 -12 1 185.74 142.33 20.32 o -8 -12 1 151.18 171.27 12.49 o -7 -12 1 758.38 850.31 63.70 o -6 -12 1 4659.70 5060.85 83.05 o -5 -12 1 661.74 722.58 23.50 o -4 -12 1 699.16 792.24 14.73 o -3 -12 1 153.21 156.87 12.45 o -2 -12 1 1472.33 1662.44 17.56 o -1 -12 1 1121.42 1130.73 18.54 o 0 -12 1 2365.77 2411.28 106.04 o 1 -12 1 178.93 161.83 22.09 o 2 -12 1 372.52 274.66 46.88 o -9 -11 1 4143.42 3979.42 344.63 o -8 -11 1 147.94 161.49 13.26 o -7 -11 1 5254.33 5429.62 182.22 o -6 -11 1 764.46 826.73 21.47 o -5 -11 1 41.17 48.20 10.11 o -4 -11 1 3195.47 3317.30 109.79 o -3 -11 1 352.89 363.46 11.51 o -2 -11 1 1539.76 1548.52 65.76 o -1 -11 1 0.50 1.62 8.50 o 0 -11 1 24.37 25.58 13.95 o 1 -11 1 732.17 799.15 14.98 o 2 -11 1 4803.25 4690.08 57.18 o 3 -11 1 56.41 33.08 11.26 o -10 -10 1 39.91 14.14 14.12 o -9 -10 1 1178.80 1121.69 87.06 o -8 -10 1 2158.95 2214.23 44.15 o -7 -10 1 15.49 15.43 10.13 o -6 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229.85 19.62 o -5 3 1 2053.32 2109.43 33.71 o -4 3 1 198.13 166.42 14.86 o -3 3 1 2624.22 2390.26 27.55 o -2 3 1 18063.16 18352.01 231.86 o -1 3 1 162.73 126.58 15.11 o 0 3 1 2873.19 3402.47 30.57 o 1 3 1 13183.64 14593.19 110.85 o 2 3 1 2963.10 3013.16 28.27 o 4 3 1 437.40 312.11 22.19 o 5 3 1 134.94 118.62 18.22 o -8 4 1 48.26 43.04 23.16 o -7 4 1 1110.94 959.84 27.35 o -6 4 1 46.78 58.99 13.23 o -5 4 1 2089.09 2263.00 68.12 o -4 4 1 47.41 41.63 12.80 o -3 4 1 14812.44 15500.44 207.25 o -2 4 1 2604.51 2468.23 21.55 o -1 4 1 2211.07 2028.69 20.00 o 0 4 1 74.43 56.61 14.02 o 1 4 1 4529.62 4530.54 34.17 o 2 4 1 15187.01 15862.38 111.99 o 3 4 1 14515.08 14762.35 65.16 o 4 4 1 2778.59 2522.26 53.97 o 5 4 1 1986.85 1967.45 24.21 o 6 4 1 6161.88 6694.61 59.68 o 7 4 1 259.29 248.56 29.15 o -8 5 1 130.89 116.87 21.80 o -7 5 1 142.29 140.47 15.39 o -6 5 1 101.04 102.93 13.36 o -5 5 1 5955.14 6260.18 124.87 o -4 5 1 6692.32 6967.02 37.82 o -3 5 1 1032.83 1131.69 17.18 o -2 5 1 227.79 249.28 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