Toward Exceeding the Shockley-Queisser Limit: Photoinduced Interfacial Charge Transfer Processes that Store Energy in Excess of the Equilibrated Excited State
Paul G. Hoertz; Aaron Staniszewski; Andras Marton; Gerard T. Higgins; Christopher D. Incarvito; Arnold L. Rheingold; Gerald J. Meyer; Journal of the American Chemical Society 128 (2006) 8234–8245; doi:10.1021/ja060470e

data_4110655
_publ_section_title
;
 Toward Exceeding the Shockley-Queisser Limit: Photoinduced Interfacial
 Charge Transfer Processes that Store Energy in Excess of the Equilibrated
 Excited State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8234
_journal_page_last               8245
_journal_paper_doi               10.1021/ja060470e
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C47 H42 F12 N6 O5 Os P2'
_chemical_formula_weight         1251.01
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0259(11)
_cell_length_b                   13.9453(8)
_cell_length_c                   19.2470(12)
_cell_measurement_temperature    173(2)
_cell_volume                     4704.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29656
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                9921
_reflns_number_total             11066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060470esi20060131_050323.cif
_cod_data_source_block           mey02
_cod_database_code               4110655