Aerial Oxidation of a V(IV)-Iminopyridine Hydroquinonate Complex: A Trap for the V(IV)-Semiquinonate Radical Intermediate.
Stylianou, Marios; Drouza, Chryssoula; Giapintzakis, John; Athanasopoulos, Georgios I.; Keramidas, Anastasios D.; Inorganic chemistry 54 (2015) 7218–7229; doi:10.1021/acs.inorgchem.5b00571

data_4343986
_publ_section_title
;
 Aerial Oxidation of a V(IV)-Iminopyridine Hydroquinonate Complex: A Trap
 for the V(IV)-Semiquinonate Radical Intermediate.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7218
_journal_page_last               7229
_journal_paper_doi               10.1021/acs.inorgchem.5b00571
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H32 N6 O2'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_gamma                80.203(4)
_cell_formula_units_Z            1
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_cell_length_b                   8.8638(4)
_cell_length_c                   9.6279(5)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0684
_cell_measurement_theta_min      3.1271
_cell_volume                     694.37(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'KM4 XCALIBUR2'
_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  0.0302
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15235
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         31.16
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_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.996
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_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.1693
_exptl_crystal_size_mid          0.1160
_exptl_crystal_size_min          0.0713
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3982
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_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^)+(0.0606P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2805
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00571_si_003.cif
_cod_data_source_block           L1-H2bbpymah
_cod_depositor_comments
'Adding full bibliography for 4343981--4343988.cif.'
_cod_original_cell_volume        694.37(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343986