Improving the Efficiency of the Photoinduced Charge-Separation Process in a Rhenium(I)-Zinc Porphyrin Dyad by Simple Chemical Functionalization
Teresa Gatti; Paolo Cavigli; Ennio Zangrando; Elisabetta Iengo; Claudio Chiorboli; Maria Teresa Indelli; Inorganic Chemistry 52 (2013) 3190–3197; doi:10.1021/ic302663c

data_4334208
_publ_section_title
;
 Improving the Efficiency of the Photoinduced Charge-Separation Process in
 a Rhenium(I)-Zinc Porphyrin Dyad by Simple Chemical Functionalization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3190
_journal_page_last               3197
_journal_paper_doi               10.1021/ic302663c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C68 H59 N7 O3 Re Zn 1+, S O3 C F3'
_chemical_formula_sum            'C69 H59 F3 N7 O6 Re S Zn'
_chemical_formula_weight         1422.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                84.227(10)
_cell_angle_beta                 84.429(11)
_cell_angle_gamma                72.995(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7260(8)
_cell_length_b                   9.8370(9)
_cell_length_c                   40.956(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3336.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15172
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  0.3419
_exptl_absorpt_correction_T_min  0.2078
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       plate
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                3766
_reflns_number_total             5036
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302663c_si_002_1.cif
_cod_data_source_block           2
_cod_database_code               4334208