Use of the monocationic fragment [Ru(η5-C5H5)(MeCN)3]+ as a capping reagent in the synthesis of mixed-metal clusters: synthesis and structural characterisation of [Os3RuH(CO)11(η5-C5H5)] and [Os3Ru2(CO)9(μ3-CO)2(η5-C5H5)2]
Buntem, Radchada; Lewis, Jack; Morewood, Catherine A.; Raithby, Paul R.; Ramirez de Arellano, M. Carmen; Shields, Gregory P.; Journal of the Chemical Society, Dalton Transactions  (1998) 1091–; doi:10.1039/a708714d

data_7027984
_publ_section_title
;
 Use of the monocationic fragment [Ru(\h5-C5H5)(MeCN)3]+ as a capping
 reagent in the synthesis of mixed-metal clusters: synthesis and
 structural characterisation of [Os3RuH(CO)11(\h5-C5H5)] and
 [Os3Ru2(CO)9(\m3-CO)2(\h5-C5H5)2]
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1091
_journal_paper_doi               10.1039/a708714d
_journal_year                    1998
_chemical_formula_sum            'C21 H10 O11 Os3 Ru2'
_chemical_formula_weight         1211.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.678(3)
_cell_length_b                   12.117(5)
_cell_length_c                   10.497(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1228.6(7)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measurement_device       'Siemens R3mV'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1788
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.716
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_diffrn    3.274
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.143
_refine_diff_density_min         -2.751
_refine_diff_density_rms         0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'riding on C atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_obs          0.0680
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1991
_refine_ls_wR_factor_obs         0.1865
_reflns_number_observed          1391
_reflns_number_total             1619
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d708714sup1.cif
_cod_data_source_block           dar10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1673P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7027984