Oxidative quenching within photosensitizer-acceptor dyads based on bis(bidentate) phosphine-connected osmium(II) bipyridyl light absorbers and reactive metal sites
Sylvia Eller; Barbara Trettenbrein; Dennis Oberhuber; Christof Strabler; Rene Gutmann; Wytze E. van der Veer; Markus Ruetz; Holger Kopacka; Dagmar Obendorf; Peter Bruggeller; Inorganic Chemistry Communications 23 (2012) 41–45; doi:10.1016/j.inoche.2012.06.001

data_4345985
_publ_section_title
;
 Oxidative quenching within photosensitizer-acceptor dyads based on
 bis(bidentate) phosphine-connected osmium(II) bipyridyl light absorbers
 and reactive metal sites
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              41
_journal_page_last               45
_journal_paper_doi               10.1016/j.inoche.2012.06.001
_journal_volume                  23
_journal_year                    2012
_chemical_formula_moiety         'C72 H60 N4 O2 Os P4, 2(F6 P)'
_chemical_formula_sum            'C72 H60 F12 N4 O2 Os P6'
_chemical_formula_weight         1617.29
_chemical_name_systematic        '[Os(bpy)2(dppcbO2)](PF6)2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.937(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4008(4)
_cell_length_b                   20.3568(6)
_cell_length_c                   26.6117(7)
_cell_measurement_reflns_used    350379
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      0.998
_cell_volume                     7190.1(4)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20469
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0650P)^2^+3.0893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                10926
_reflns_number_total             13690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Inor-Chem-Comm-2012-23-41-45-3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4345985
_diffrn_measured_fraction        0.980