Directional charge transfer and highly reducing and oxidizing excited states of new dirhodium(ii,ii) complexes: potential applications in solar energy conversion
Li, Zhanyong; Leed, Nicholas A.; Dickson-Karn, Nicole M.; Dunbar, Kim R.; Turro, Claudia; Chemical Science 5 (2014) 727–; doi:10.1039/c3sc52366g

data_1513631
_publ_section_title
;
 Directional charge transfer and highly reducing and oxidizing excited
 states of new dirhodium(ii,ii) complexes: potential applications in solar
 energy conversion
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              727
_journal_paper_doi               10.1039/c3sc52366g
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C66 H44 B2 F12 N14 Rh2'
_chemical_formula_weight         1488.59
_space_group_IT_number           2
_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                73.63(3)
_cell_angle_beta                 86.21(3)
_cell_angle_gamma                66.42(3)
_cell_formula_units_Z            2
_cell_length_a                   13.104(3)
_cell_length_b                   13.114(3)
_cell_length_c                   22.820(5)
_cell_measurement_temperature    110(2)
_cell_volume                     3443.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22410
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9205
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         11489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0560
_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^)+(0.1094P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                8562
_reflns_number_total             11489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52366g.txt
_cod_data_source_block           d:\xray\yong06~1\work\2
_cod_original_cell_volume        3443.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513631