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_4110656
_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 P2 Ru2'
_chemical_formula_weight         1262.95
_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                 96.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5217(14)
_cell_length_b                   14.1894(11)
_cell_length_c                   18.7241(15)
_cell_measurement_temperature    173(2)
_cell_volume                     4625.7(6)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28909
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.472
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_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          0.1953
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                9444
_reflns_number_total             10893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060470esi20060131_050358.cif
_cod_data_source_block           mey01
_cod_database_code               4110656