Vanadium Thiolate Complexes for Efficient and Selective Sulfoxidation Catalysis: A Mechanistic Investigation
Nikita Hall; Maylis Orio; Adeline Jorge-Robin; Béatrice Gennaro; Caroline Marchi-Delapierre; Carole Duboc; Inorganic Chemistry 52 (2013) 13424–13431; doi:10.1021/ic4017504

data_4336813
_publ_section_title
;
 Vanadium Thiolate Complexes for Efficient and Selective Sulfoxidation
 Catalysis: A Mechanistic Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13424
_journal_page_last               13431
_journal_paper_doi               10.1021/ic4017504
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C40 H47 N2 O3 S2 V'
_chemical_formula_weight         718.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.140(10)
_cell_angle_beta                 105.14(2)
_cell_angle_gamma                108.55(2)
_cell_formula_units_Z            2
_cell_length_a                   10.791(2)
_cell_length_b                   13.505(3)
_cell_length_c                   14.913(2)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     1896.1(7)
_computing_cell_refinement       Dinax
_computing_data_collection       'Bruker-AXS-enraf-nonius Kappa CCD'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Sir 92'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius Kappa CCD'
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35023
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       Plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0667P)^2^+0.7063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                5125
_reflns_number_total             7475
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic4017504_si_002.cif
_cod_data_source_block           nh2c
_cod_original_cell_volume        1896.1(6)
_cod_database_code               4336813