Palladium-Catalyzed Acetoxylation of Arenes by Novel Sulfinyl N-Heterocyclic Carbene Ligand Complexes
Tato, Francisco; Garc\?ía-Dom\?ínguez, Andrés; Cárdenas, Diego J.; Organometallics 32 (2013) 7487–; doi:10.1021/om400981x

data_4082180
_publ_section_title
;
 Palladium-Catalyzed Acetoxylation of Arenes by Novel Sulfinyl
 N-Heterocyclic Carbene Ligand Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7487
_journal_paper_doi               10.1021/om400981x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C34 H48 Cl4 N4 O6 Pd2 S2'
_chemical_formula_weight         1027.48
_chemical_name_common            tBuPd
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.1650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4303(3)
_cell_length_b                   11.8200(2)
_cell_length_c                   19.4801(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      27.1237
_cell_measurement_theta_min      2.7963
_cell_volume                     4403.70(12)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30939
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+6.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                3274
_reflns_number_total             4018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400981x_si_002.cif
_cod_data_source_block           I
_cod_database_code               4082180