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_7027983
_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]
;
_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            'C16 H6 O11 Os3 Ru'
_chemical_formula_weight         1045.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.718(2)
_cell_length_b                   14.026(3)
_cell_length_c                   33.224(7)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     4062.6(15)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  Shelxl-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3mV'
_diffrn_measurement_method       omega
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            6292
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.492
_exptl_absorpt_correction_T_max  0.047
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   Semiempirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.420
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.142
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.368
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.032
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+166.4709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1503
_refine_ls_wR_factor_obs         0.1261
_reflns_number_observed          4498
_reflns_number_total             5329
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d708714sup1.cif
_cod_data_source_block           cam15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+166.4709P] 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^)+(0.0700P)^2^+166.4709P] 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)2(1)2(1)
_cod_database_code               7027983