New Ruthenium Carbonyl Clusters Containing Unusual μ5-Sulfido-, μ4-Benzyne-, and Thianthrene-Derived Ligands: Insertion of Ruthenium into the Thianthrene Ring by C−S Activation
Hassan, Mohammad R.; Kabir, Shariff E.; Nicholson, Brian K.; Nordlander, Ebbe; Uddin, Md. Nazim; Organometallics 26 (2007) 4627–; doi:10.1021/om7004707

data_4073568
_publ_section_title
;
 New Ruthenium Carbonyl Clusters Containing Unusual \m5-Sulfido-,
 \m4-Benzyne-, and Thianthrene-Derived Ligands:&#x00A0; Insertion of
 Ruthenium into the Thianthrene Ring by C&#x2212;S Activation
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4627
_journal_paper_doi               10.1021/om7004707
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C32 H15 N O12 Ru5 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C32.5 H16 Cl N O12 Ru5 S2'
_chemical_formula_weight         1217.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.452(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2731(2)
_cell_length_b                   11.7362(2)
_cell_length_c                   17.7859(3)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3618.21(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21239
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.292
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+4.1417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                6249
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7004707.cif
_cod_data_source_block           mn79c
_cod_original_cell_volume        3618.2(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C32.50 H16 Cl N O12 Ru5 S2'
_cod_database_code               4073568