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_4306053
_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-)'
_chemical_formula_sum            'C96 H58 F12 N16 O24 Re4 S4'
_chemical_formula_weight         2920.62
_chemical_name_systematic
;
 tetra[(fac-tricarbonyl-(2,2'bipyridine)-rhenium(I)]-
 -(5-10-15-20-tetra(4'pyridyl)porphyrine)
 tetratriflate 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.546(4)
_cell_length_b                   19.760(5)
_cell_length_c                   39.363(6)
_cell_measurement_temperature    173(2)
_cell_volume                     12870(5)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius, Supergui'
_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      173(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  Kappa-CCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            92363
_diffrn_reflns_theta_full        63.37
_diffrn_reflns_theta_max         63.37
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    8.497
_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_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5640
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       0.00023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         17392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2641
_reflns_number_gt                9959
_reflns_number_total             17392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800971e_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4306053