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_4068383
_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         'C32 H25 Cl2 O3 Ru1 S1 W1'
_chemical_formula_sum            'C32 H25 Cl2 O3 P Ru S W'
_chemical_formula_weight         876.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2008-05-20T16:31:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.722(2)
_cell_angle_beta                 101.160(2)
_cell_angle_gamma                115.6210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3393(4)
_cell_length_b                   10.4859(4)
_cell_length_c                   16.1041(9)
_cell_measurement_reflns_used    6918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.19
_cell_measurement_wavelength     0.71073
_cell_volume                     1522.56(12)
_computing_cell_refinement       'Bruker X8 Apex II'
_computing_data_collection       'Bruker X8 Apex II'
_computing_data_reduction        'Bruker X8 Apex II'
_computing_molecular_graphics    'SHELXL-97 version 5.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22333
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.6
_exptl_absorpt_correction_T_max  0.95641
_exptl_absorpt_correction_T_min  0.66437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                5989
_reflns_number_total             6918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800789m_si_004.cif
_cod_data_source_block           i9815
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068383