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_4324975
_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            'C65 H20 F64 N8 O5 V'
_chemical_formula_weight         2259.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   29.7419(4)
_cell_length_b                   13.3262(2)
_cell_length_c                   41.2330(5)
_cell_measurement_temperature    100(2)
_cell_volume                     16342.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            85419
_diffrn_reflns_theta_full        67.92
_diffrn_reflns_theta_max         67.92
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  0.6874
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             8840
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0642
_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^)+(0.0655P)^2^+63.2236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                11841
_reflns_number_total             14514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000365_si_001_1.cif
_cod_data_source_block           F64PcVO_1
_cod_database_code               4324975