Insight into the Electronic Structure, Optical Properties, And Redox Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental and Density Functional Theory Approaches
Jared R. Sabin; Oleg A. Varzatskii; Yan Z. Voloshin; Zoya A. Starikova; Valentin V. Novikov; Victor N. Nemykin; Inorganic Chemistry 51 (2012) 8362–8372; doi:10.1021/ic3008798

data_4329890
_publ_section_title
;
 Insight into the Electronic Structure, Optical Properties, And Redox
 Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental
 and Density Functional Theory Approaches
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8362
_journal_page_last               8372
_journal_paper_doi               10.1021/ic3008798
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H49 B Fe N14 O6 Zr, 3(C6 H6)'
_chemical_formula_sum            'C72 H67 B Fe N14 O6 Zr'
_chemical_formula_weight         1382.28
_chemical_name_systematic
; 
 ? 
;
_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                 107.766(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.570(3)
_cell_length_b                   12.2475(19)
_cell_length_c                   26.966(3)
_cell_measurement_reflns_used    845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     6469.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1087
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56777
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       needle
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0675
_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^)+(0.0010P)^2^+21.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                8804
_reflns_number_total             12572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3008798_si_001.cif
_cod_data_source_block           fi
_cod_original_cell_volume        6469.5(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329890