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_1513630
_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            'C58 H40 B2 F12 N14 Rh2'
_chemical_formula_weight         1388.48
_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                83.78(3)
_cell_angle_beta                 72.12(3)
_cell_angle_gamma                66.51(3)
_cell_formula_units_Z            2
_cell_length_a                   12.764(3)
_cell_length_b                   13.196(3)
_cell_length_c                   20.352(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2991.7(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32441
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, V2.3, Bruker(2003)'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                9312
_reflns_number_total             12655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52366g.txt
_cod_data_source_block           d:\xray\yong029\1
_cod_original_cell_volume        2991.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513630