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_4306055
_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
'C92 H58 N16 O12 Re4 4+, 4(C F3 S O3 1-), 6(C3 H6 O)'
_chemical_formula_sum            'C114 H94 F12 N16 O30 Re4 S4'
_chemical_formula_weight         3269.09
_chemical_name_systematic
;
 tetra[(fac-tricarbonyl-(2,2'bipyridine)-rhenium(I)]-
 -(5-10-15-20-tetra(3'pyridyl)porphyrine)
 tetratriflate acetone solvate
;
_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                 108.733(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.479(4)
_cell_length_b                   15.689(3)
_cell_length_c                   22.865(4)
_cell_measurement_temperature    100(2)
_cell_volume                     6957(2)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36421
_diffrn_reflns_theta_full        30.17
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    7.330
_exptl_absorpt_correction_T_max  0.1786
_exptl_absorpt_correction_T_min  0.1033
_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    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3204
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0370P)^2^+8.3560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                5450
_reflns_number_total             6815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800971e_si_002_4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306055