Synthesis and Characterization of Single Thiolato-Bridged Heterodinuclear Complexes: Irreversible Isomerization of Cp(CO)2W(μ-SPh)(μ-Cl)Ru(CO)(Cl)(PPh3) to Cp(CO)(Cl)W(μ-SPh)(μ-Cl)Ru(CO)2(PPh3) via Chloride and Carbonyl Ligand Migration
Hossain, Md. Munkir; Lin, Hsiu-Mei; Wang, Chih-Min; Shyu, Shin-Guang; Organometallics 28 (2009) 264–; doi:10.1021/om800789m

data_4068382
_publ_section_title
;
 Synthesis and Characterization of Single Thiolato-Bridged Heterodinuclear
 Complexes: Irreversible Isomerization of
 Cp(CO)2W(\m-SPh)(\m-Cl)Ru(CO)(Cl)(PPh3) to
 Cp(CO)(Cl)W(\m-SPh)(\m-Cl)Ru(CO)2(PPh3) via Chloride and Carbonyl Ligand
 Migration
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              264
_journal_paper_doi               10.1021/om800789m
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C128 H100 Cl10 O12 P4 Ru2 S4 W2'
_chemical_formula_sum            'C129 H100 Cl10 O12 P4 Ru4 S4 W4'
_chemical_formula_weight         3588.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-01-24T20:13:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.8290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.1341(7)
_cell_length_b                   14.8948(4)
_cell_length_c                   18.7904(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     6287.1(3)
_computing_cell_refinement       "'Bruker SMART"
_computing_data_collection       "'Bruker SMART"
_computing_data_reduction        "'Bruker SAINT"
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.057
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41281
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    4.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.34
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+4.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                8361
_reflns_number_total             11098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800789m_si_003.cif
_cod_data_source_block           i6893
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068382