A Five-Center Redox System: Molecular Coupling of Two Noninnocent Imino-o-benzoquinonato-Ruthenium Functions through a π Acceptor Bridge
Atanu Kumar Das; Biprajit Sarkar; Jan Fiedler; Stanislav Zális; Ingo Hartenbach; Sabine Strobel; Goutam Kumar Lahiri; Wolfgang Kaim; Journal of the American Chemical Society 131 (2009) 8895–8902; doi:10.1021/ja901746x

data_4104597
_publ_section_title
;
 A Five-Center Redox System: Molecular Coupling of Two Noninnocent
 Imino-o-benzoquinonato-Ruthenium Functions through a \p Acceptor Bridge
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8895
_journal_page_last               8902
_journal_paper_doi               10.1021/ja901746x
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C78 H82 Cl2 F12 N8 O2 P2 Ru2'
_chemical_formula_weight         1726.50
_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                81.382(5)
_cell_angle_beta                 62.819(6)
_cell_angle_gamma                76.633(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6603(11)
_cell_length_b                   13.2237(11)
_cell_length_c                   12.9492(9)
_cell_measurement_reflns_used    11152
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      0.41
_cell_volume                     1873.8(3)
_computing_cell_refinement       'DENZO (W. Minor & Z. Otwinowski)'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'DENZO & SCALEPACK (Minor & Otwinowski)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd detector'
_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  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8434
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SCALEPACK (W. Minor & Z. Otwinowski)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       platelet
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0656
_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^)+(0.0336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2700
_reflns_number_total             4509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901746x_si_001.cif
_cod_data_source_block           c:\crystal\x-red32\adapr08a
_cod_database_code               4104597