Redox-Asymmetric Bisruthenium Complex Bridged by a Pyridin-4-yl Moiety: Synthesis, Characterization, and Electronic Coupling Studies
Yang, Wen-Wen; Yao, Jiannian; Zhong, Yu-Wu; Organometallics 31 (2012) 8577–; doi:10.1021/om3009662

data_4079701
_publ_section_title
;
 Redox-Asymmetric Bisruthenium Complex Bridged by a Pyridin-4-yl Moiety:
 Synthesis, Characterization, and Electronic Coupling Studies
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8577
_journal_paper_doi               10.1021/om3009662
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C42 H42 N12 Ru, 2(F6 P)'
_chemical_formula_sum            'C42 H42 F12 N12 P2 Ru'
_chemical_formula_weight         1105.89
_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                78.240(12)
_cell_angle_beta                 78.940(10)
_cell_angle_gamma                84.630(13)
_cell_formula_units_Z            2
_cell_length_a                   11.887(3)
_cell_length_b                   14.052(3)
_cell_length_c                   14.801(3)
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.48
_cell_volume                     2371.6(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16714
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.8788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1771P)^2^+6.2250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.3381
_reflns_number_gt                5613
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009662_si_001.cif
_cod_data_source_block           sa1345
_cod_original_cell_volume        2371.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079701