Tetrakis(N,N'-dimethylbenzamidinato)diruthenium(III) Compounds Bearing Axial Chloro and Alkynyl Ligands: A New Family of Redox Rich Diruthenium Compounds
Guolin Xu; Charles Campana; Tong Ren; Inorganic Chemistry 41 (2002) 3521–3527; doi:10.1021/ic0200794

data_4318163
_publ_contact_author_address
; Department of Chemistry
    University of Miami
    PO BOX 249118
    Coral Gables, FL 33124-0431
    USA
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
 Tetrakis(N,N'-dimethylbenzamidinato)diruthenium(III) Compounds Bearing
 Axial Chloro and Alkynyl Ligands: A New Family of Redox Rich Diruthenium
 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3521
_journal_page_last               3527
_journal_paper_doi               10.1021/ic0200794
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C46 H62 N8 Ru2 Si2'
_chemical_formula_weight         985.36
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0145(18)
_cell_length_b                   13.9266(15)
_cell_length_c                   21.518(2)
_cell_measurement_reflns_used    5189
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      5.25
_cell_volume                     5098.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  '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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.76
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    SADABS, Absorption corrections using Bruker CCD based on the method of
    Bob Blessing.  Acta Cryst. 1995, A51, 33
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0356P)^2^+3.6927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2886
_reflns_number_total             4432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0200794_2.cif
_cod_data_source_block           um189ss
_cod_original_cell_volume        5098.7(9)
_cod_database_code               4318163