Structural and Photophysical Characterization of Multichromophoric Pyridylporphyrin-Rhenium(I) Conjugates
Massimo Casanova; Ennio Zangrando; Elisabetta Iengo; Enzo Alessio; Maria Teresa Indelli; Franco Scandola; Michele Orlandi; Inorganic Chemistry 47 (2008) 10407–10418; doi:10.1021/ic800971e

data_4306054
_publ_section_title
;
Structural and Photophysical Characterization of Multichromophoric
Pyridylporphyrin-Rhenium(I) Conjugates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10407
_journal_page_last               10418
_journal_paper_doi               10.1021/ic800971e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C56 H37 N7 O3 Re 1+, S O3 C F3 1-'
_chemical_formula_sum            'C57 H37 F3 N7 O6 Re S'
_chemical_formula_weight         1191.20
_chemical_name_systematic
;
 fac-tricarbonyl-(2,2'bipyridine)-(5-(3'pyridyl)-
 -10-15-20-triphenylporphyrine)-rhenium(I)  triflate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.461(4)
_cell_length_b                   13.716(3)
_cell_length_c                   17.318(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5597(2)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33997
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.2575
_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            purple
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.732
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3430
_reflns_number_total             7689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800971e_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306054