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_4335470
_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            'C34 H25 F24 N6 O9 Ru2'
_chemical_formula_weight         1319.74
_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                71.983(5)
_cell_angle_beta                 81.323(6)
_cell_angle_gamma                89.108(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0677(15)
_cell_length_b                   12.7539(16)
_cell_length_c                   16.560(2)
_cell_measurement_reflns_used    9499
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.36
_cell_volume                     2394.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51421
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       prism
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11430
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+2.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                9603
_reflns_number_total             11430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400704j_si_007.cif
_cod_data_source_block           rh053
_cod_database_code               4335470