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_1513634
_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            'C80 H63 B Cl F4 N15 Rh2'
_chemical_formula_weight         1562.53
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                97.18(3)
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                102.62(3)
_cell_formula_units_Z            2
_cell_length_a                   10.056(2)
_cell_length_b                   19.244(4)
_cell_length_c                   19.431(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3621.8(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.870
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            95222
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         20.243
_diffrn_reflns_theta_min         0.617
_exptl_absorpt_coefficient_mu    0.630
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.211
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         30986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1677
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_reflns_number_gt                21988
_reflns_number_total             30986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3sc52366g.txt
_cod_data_source_block           2
_cod_original_cell_volume        3622.0(13)
_cod_database_code               1513634
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-3