Pyridylporphyrin Metallacycles with a Slipped Cofacial Geometry: Spectroscopic, X-ray, and Photophysical Characterization
Elisabetta Iengo; Ennio Zangrando; Marco Bellini; Enzo Alessio; Anna Prodi; Claudio Chiorboli; Franco Scandola; Inorganic Chemistry 44 (2005) 9752–9762; doi:10.1021/ic051210l

data_4310236
_publ_contact_author_address
;
Dipartimento di Scienze Chimiche
Universit\`a di Trieste
Trieste 34127
Italy
;
_publ_contact_author_email       zangrando@univ.trieste.it
_publ_contact_author_name        'Prof Ennio Zangrando'
_publ_section_title
;
Pyridylporphyrin Metallacycles with a Slipped Cofacial Geometry:
Spectroscopic, X-ray, and Photophysical Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9752
_journal_page_last               9762
_journal_paper_doi               10.1021/ic051210l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C88 H56 Cl4 N12 O4 Ru2, 1.5(C6 H14), 2(C H Cl3)'
_chemical_formula_sum            'C99 H79 Cl10 N12 O4 Ru2'
_chemical_formula_weight         2057.38
_chemical_name_systematic
;
 bis[trans,cis,cis-dichloro-dicarbonyl-
 bis(5,10-bis(3'-pyridyl)-15,20-diphenyl-porphyrin)-
 -ruthenium(II)] n-hexane chloroform 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                 107.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.220(5)
_cell_length_b                   17.341(5)
_cell_length_c                   15.145(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4808(2)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD MarResearch'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18728
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2094
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1348P)^2^+21.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                3994
_reflns_number_total             4351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051210lsi20050721_042745_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310236