Structures and Redox Characteristics of Electron-Deficient Vanadyl Phthalocyanines
Łukasz Łapok; Martin Lener; Olga Tsaryova; Stefanie Nagel; Christopher Keil; Robert Gerdes; Derck Schlettwein; Sergiu M. Gorun; Inorganic Chemistry 50 (2011) 4086–4091; doi:10.1021/ic2000365

data_4324976
_publ_section_title
;
 Structures and Redox Characteristics of Electron-Deficient Vanadyl
 Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4086
_journal_page_last               4091
_journal_paper_doi               10.1021/ic2000365
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C73 H22 F64 N8 O6 V'
_chemical_formula_weight         2373.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            8
_cell_length_a                   40.8442(12)
_cell_length_b                   60.1041(18)
_cell_length_c                   6.9411(2)
_cell_measurement_temperature    100(2)
_cell_volume                     17039.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            60559
_diffrn_reflns_theta_full        68.04
_diffrn_reflns_theta_max         68.04
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             9304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.080
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.139(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     525
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1615P)^2^+154.7814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                7205
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000365_si_001_2.cif
_cod_data_source_block           F64PcVO_2
_cod_database_code               4324976