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_4107096
_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         'C84 H86 O2 P4 Ru2'
_chemical_formula_sum            'C84 H86 O2 P4 Ru2'
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_chemical_name_systematic
; 
 ? 
;
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51638
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
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;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            brown
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                10029
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja207827m_si_002_2.cif
_cod_data_source_block           3_s128
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4107096