Ambi-Valence Taken Literally: Ruthenium vs Iron Oxidation in (1,1′-Diphosphinoferrocene)ruthenium(II) Hydride and Chloride Complexes as Deduced from Spectroelectrochemistry of the Heterodimetallic “Mixed-Valent” Intermediates†
Sixt, Torsten; Sieger, Monika; Krafft, Michael J.; Bubrin, Denis; Fiedler, Jan; Kaim, Wolfgang; Organometallics 29 (2010) 5511–; doi:10.1021/om1004258

data_4066381
_publ_section_title
;
 Ambi-Valence Taken Literally: Ruthenium vs Iron Oxidation in
 (1,1&#x2032;-Diphosphinoferrocene)ruthenium(II) Hydride and Chloride
 Complexes as Deduced from Spectroelectrochemistry of the Heterodimetallic
 &#x201C;Mixed-Valent&#x201D; Intermediates&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5511
_journal_paper_doi               10.1021/om1004258
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H52 Fe P2 Ru'
_chemical_formula_sum            'C32 H52 Fe P2 Ru'
_chemical_formula_weight         655.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.286(2)
_cell_length_b                   17.747(4)
_cell_length_c                   15.738(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3137.9(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.1238
_diffrn_reflns_av_sigmaI/netI    0.2503
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17146
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.15
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.619
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.616
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2360
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1004258_si_004.cif
_cod_data_source_block           ruh
_cod_original_cell_volume        3138.0(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4066381