Supramolecular Metal-Polypyridyl and Ru(II) Porphyrin Complexes: Photophysical, Electron Paramagnetic Resonance, and Electrochemical Studies
Fabrizia Fabrizi de Biani; Emanuela Grigiotti; Franco Laschi; Piero Zanello; Alberto Juris; Luca Prodi; Kelly S. Chichak; Neil R. Branda; Inorganic Chemistry 47 (2008) 5425–5440; doi:10.1021/ic7018428

data_4304358
_publ_contact_author_address
;
Department of Chemistry
University of Siena, Siena
Via A. Moro, 53100, Siena, Italy
;
_publ_contact_author_email       fabrizi@unisi.it
_publ_contact_author_fax         '0039 0577 234233'
_publ_contact_author_name        'Dr Fabrizia Fabrizi de Biani'
_publ_contact_author_phone       '0039 0577 234245'
_publ_section_title
;
Supramolecular Metal-Polypyridyl and Ru(II) Porphyrin Complexes:
Photophysical, Electron Paramagnetic Resonance, and Electrochemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5425
_journal_page_last               5440
_journal_paper_doi               10.1021/ic7018428
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C68 H48 Cu N4, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C68.5 H49 Cl Cu F6 N4 P'
_chemical_formula_weight         1172.08
_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                73.012(3)
_cell_angle_beta                 66.023(3)
_cell_angle_gamma                65.533(3)
_cell_formula_units_Z            2
_cell_length_a                   14.579(2)
_cell_length_b                   15.427(2)
_cell_length_c                   16.578(3)
_cell_measurement_reflns_used    4276
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.23
_cell_volume                     3066.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Bruker P4 diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.2505
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15340
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2881
_refine_ls_wR_factor_ref         0.3456
_reflns_number_gt                4599
_reflns_number_total             12449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic7018428-file002.cif
_cod_data_source_block           nrb9940
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3066.4(8)
_cod_database_code               4304358