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_4066379
_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         'C28 H42 Cl Fe P2 Ru, F6 P'
_chemical_formula_sum            'C28 H42 Cl F6 Fe P3 Ru'
_chemical_formula_weight         777.90
_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                68.224(10)
_cell_angle_beta                 77.690(10)
_cell_angle_gamma                72.681(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8697(11)
_cell_length_b                   11.5712(13)
_cell_length_c                   15.490(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4.5
_cell_volume                     1557.7(3)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'Siemens Diffractometer Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9580
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7889
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+2.5237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                7213
_reflns_number_total             9088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1004258_si_002.cif
_cod_data_source_block           ru3
_cod_database_code               4066379