Dinuclear Asymmetric Ruthenium Complexes with 5-Cyano-1,10-phenanthroline as a Bridging Ligand
María G. Mellace; Florencia Fagalde; Néstor E. Katz; Irma G. Crivelli; Alvaro Delgadillo; Ana María Leiva; Bárbara Loeb; María Teresa Garland; Ricardo Baggio; Inorganic Chemistry 43 (2004) 1100–1107; doi:10.1021/ic035198d

data_4310583
_publ_section_title
;
 Dinuclear Asymmetric Ruthenium Complexes with 5-Cyano-1,10-phenanthroline
 as a Bridging Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1100
_journal_page_last               1107
_journal_paper_doi               10.1021/ic035198d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C33 H38 N12 Ru2, 4(P F6)'
_chemical_formula_sum            'C33 H38 F24 N12 P4 Ru2'
_chemical_formula_weight         1384.77
_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                117.538(2)
_cell_angle_beta                 97.221(3)
_cell_angle_gamma                92.838(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7270(15)
_cell_length_b                   18.188(3)
_cell_length_c                   18.924(3)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.45
_cell_volume                     2622.5(8)
_computing_cell_refinement       'Bruker SMART-NT'
_computing_data_collection       'Bruker SMART-NT'
_computing_data_reduction        'Bruker SAINT-NT'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.085
_diffrn_reflns_av_sigmaI/netI    0.127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21438
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         11112
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1728P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                5390
_reflns_number_total             11112
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            ic035198dsi20031020_100004.cif
_cod_data_source_block           Ru
_cod_database_code               4310583