Binuclear Ruthenium Complexes of a Neutral Radical Bridging Ligand. A New "Spin" on Mixed Valency
Stephen D. J. McKinnon; Brian O. Patrick; A. B. P. Lever; Robin G. Hicks; Inorganic Chemistry 52 (2013) 8053–8066; doi:10.1021/ic400704j

data_4335467
_publ_section_title
;
 Binuclear Ruthenium Complexes of a Neutral Radical Bridging Ligand. A New
 "Spin" on Mixed Valency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8053
_journal_page_last               8066
_journal_paper_doi               10.1021/ic400704j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H54.5 F6 N6 O9.75 P Ru2'
_chemical_formula_weight         1074.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 114.362(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0376(5)
_cell_length_b                   22.8405(11)
_cell_length_c                   15.5075(7)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.66
_cell_volume                     4529.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72750
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8328
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+16.0605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5954
_reflns_number_total             8328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400704j_si_004.cif
_cod_data_source_block           rh056
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H54.50 F6 N6 O9.75 P Ru2'
_cod_database_code               4335467