Novel Double Insertion of Carbon Disulfide into Two Ru-H Bonds of [(dppm)2Ru(H)2] (dppm = Ph2PCH2PPh2): Synthesis and Crystal Structure of a Methanedithiolate Complex
Thirumanavelan Gandhi; Munirathinam Nethaji; Balaji R. Jagirdar; Inorganic Chemistry 42 (2003) 667–669; doi:10.1021/ic0260320

data_4313065
_publ_section_title
;
 Novel Double Insertion of Carbon Disulfide into Two Ru-H Bonds of
 [(dppm)2Ru(H)2] (dppm = Ph2PCH2PPh2): Synthesis and Crystal Structure of
 a Methanedithiolate Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              667
_journal_page_last               669
_journal_paper_doi               10.1021/ic0260320
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C58 H54 P4 Ru S2'
_chemical_formula_sum            'C58 H54 P4 Ru S2'
_chemical_formula_weight         1040.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                85.2780(10)
_cell_angle_beta                 78.8770(10)
_cell_angle_gamma                61.7960(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7210(9)
_cell_length_b                   14.2316(9)
_cell_length_c                   14.9978(10)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      2.38
_cell_volume                     2532.3(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'phi-Omega scan'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26880
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                6903
_reflns_number_total             10158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260320-2_s1.cif
_cod_data_source_block           C58H54P4RuS2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4313065