Mechanistic Insights in the Exchange of Arylthiolate Groups in Aryl(arylthiolato)palladium Complexes Supported by a Dippe Ligand
Munjanja, Lloyd; Brennessel, William W.; Jones, William D.; Organometallics 34 (2015) 4574–; doi:10.1021/acs.organomet.5b00662

data_4086267
_publ_section_title
;
 Mechanistic Insights in the Exchange of Arylthiolate Groups in
 Aryl(arylthiolato)palladium Complexes Supported by a Dippe Ligand
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4574
_journal_paper_doi               10.1021/acs.organomet.5b00662
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C28 H46 P2 Pd S'
_chemical_formula_sum            'C28 H46 P2 Pd S'
_chemical_formula_weight         583.05
_chemical_name_common            jonlm25
_chemical_name_systematic        Pd(dippe)(Stolyl)(tolyl)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                99.492(3)
_cell_angle_beta                 90.559(2)
_cell_angle_gamma                99.741(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5527(10)
_cell_length_b                   11.7572(14)
_cell_length_c                   14.5984(17)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.42
_cell_volume                     1425.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_laue_measured_fraction_full 0.987
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22896
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        31.506
_diffrn_reflns_theta_max         31.526
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         9397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5888
_reflns_number_total             9397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00662_si_002.cif
_cod_data_source_block           3d
_cod_database_code               4086267
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              45956
_shelx_hkl_checksum              59149