Redox and Spectroscopic Orbitals in Ru(II) and Os(II) Phenolate Complexes
Tia E. Keyes; Deirdre Leane; Robert J. Forster; Colin G. Coates; John J. McGarvey; Mark N. Nieuwenhuyzen; Egbert Figgemeier; Johannes G. Vos; Inorganic Chemistry 41 (2002) 5721–5732; doi:10.1021/ic0202561

data_4318761
_publ_section_title
;
 Redox and Spectroscopic Orbitals in Ru(II) and Os(II) Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5721
_journal_page_last               5732
_journal_paper_doi               10.1021/ic0202561
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C35 H27 F6 N6 O2 P Ru'
_chemical_formula_weight         809.67
_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                 92.07
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.959(2)
_cell_length_b                   13.930(2)
_cell_length_c                   26.737(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3334.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6261
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.595
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.275
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+3.5625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                4743
_reflns_number_total             5860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0202561_1.cif
_cod_data_source_block           tia2
_cod_database_code               4318761