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_4334209
_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         'C24 H21 N3 O7 Re 1+, S O3 C F3 1-)'
_chemical_formula_sum            'C25 H21 F3 N3 O10 Re S'
_chemical_formula_weight         798.71
_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                80.300(11)
_cell_angle_beta                 80.564(12)
_cell_angle_gamma                79.363(9)
_cell_formula_units_Z            4
_cell_length_a                   10.710(2)
_cell_length_b                   15.457(2)
_cell_length_c                   18.150(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2883.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37394
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    4.366
_exptl_absorpt_correction_T_max  0.2279
_exptl_absorpt_correction_T_min  0.1768
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         15035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                9292
_reflns_number_total             15035
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302663c_si_002_2.cif
_cod_data_source_block           7
_cod_database_code               4334209