Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium Radical Cations Featuring Diethynylaromatic Bridging Ligands
Mark A. Fox; Boris Le Guennic; Rachel L. Roberts; Daniel A. Brue; Dmitry S. Yufit; Judith A. K. Howard; Gabriele Manca; Jean-François Halet; František Hartl; Paul J. Low; Journal of the American Chemical Society 133 (2011) 18433–18446; doi:10.1021/ja207827m

data_4107095
_publ_contact_author_address
;
Department of Chemistry
Durham University,
South Rd.,
Durham
DH1 3LE
UK
;
_publ_contact_author_fax         '0191 384 4737'
_publ_contact_author_name
;
Yufit, Dmitry S. 
;
_publ_contact_author_phone       '0191 334 2004'
_publ_section_title
;
 Simultaneous Bridge-Localized and Mixed-Valence Character in Diruthenium
 Radical Cations Featuring Diethynylaromatic Bridging Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18433
_journal_page_last               18446
_journal_paper_doi               10.1021/ja207827m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C90 H86 P4 Ru2, 5(C6 H6)'
_chemical_formula_sum            'C120 H116 P4 Ru2'
_chemical_formula_weight         1884.15
_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                98.876(3)
_cell_angle_beta                 101.348(3)
_cell_angle_gamma                114.727(4)
_cell_formula_units_Z            1
_cell_length_a                   11.9292(12)
_cell_length_b                   13.7023(13)
_cell_length_c                   17.4694(17)
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.597
_cell_volume                     2451.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 Diffractometer'
_diffrn_measurement_method       \w-scan
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1875
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20000
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs spherical absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.611
_refine_diff_density_min         -2.257
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                6381
_reflns_number_total             13127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207827m_si_002_1.cif
_cod_data_source_block           5_srv271
_cod_database_code               4107095