Oxovanadium(iv)-catalysed oxidation of dibenzothiophene and 4,6-dimethyldibenzothiophene.
Ogunlaja, Adeniyi S.; Chidawanyika, Wadzanai; Antunes, Edith; Fernandes, Manuel A.; Nyokong, Tebello; Torto, Nelson; Tshentu, Zenixole R.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13908–13918; doi:10.1039/c2dt31433a

data_7020394
_publ_section_title
;
 Oxovanadium(iv)-catalysed oxidation of dibenzothiophene and
 4,6-dimethyldibenzothiophene.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13908
_journal_page_last               13918
_journal_paper_doi               10.1039/c2dt31433a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C20 H14 N2 O4.5 V'
_chemical_formula_weight         405.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 108.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8921(5)
_cell_length_b                   6.8805(2)
_cell_length_c                   27.6507(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3589.06(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33940
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.585
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                5392
_reflns_number_total             8648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31433a.txt
_cod_data_source_block           12m_seni1_0a
_cod_original_formula_sum        'C20 H14 N2 O4.50 V'
_cod_database_code               7020394