Heterobimetallic, Cubane-like Mo3S4M' Cluster Cores Containing the Noble Metals M' = Ru, Os, Rh, Ir. Unprecedented Tri(μ-carbonyl) Bridge Between Ruthenium Atoms in [{(η5-Cp')3Mo3S4Ru}2(μ-CO)3]2+
Konrad Herbst; Magda Monari; Michael Brorson; Inorganic Chemistry 40 (2001) 2979–2985; doi:10.1021/ic001129c

data_4319823
_publ_section_title
;
 Heterobimetallic, Cubane-like Mo3S4M' Cluster Cores Containing the Noble
 Metals M' = Ru, Os, Rh, Ir. Unprecedented Tri(\m-carbonyl) Bridge Between
 Ruthenium Atoms in [{(\h5-Cp')3Mo3S4Ru}2(\m-CO)3]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2979
_journal_page_last               2985
_journal_paper_doi               10.1021/ic001129c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C53 H56 Mo6 O9 Ru2 S10'
_chemical_formula_weight         1935.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.067(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9090(10)
_cell_length_b                   17.4970(10)
_cell_length_c                   15.8540(10)
_cell_measurement_temperature    293(2)
_cell_volume                     6631.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1819
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35029
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0975P)^2^+51.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                2836
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001129c_2.cif
_cod_data_source_block           moru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319823