A palladium thiolate-SNS complex-catalyst for Mizoroki-Heck cross-coupling.
Ataie, Saeed; Khanzadeh, Atousa; Tom Baker, R.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8050–8054; doi:10.1039/d5dt01008j

data_7718582
_publ_section_title
;
 A palladium thiolate-SNS complex-catalyst for Mizoroki-Heck
 cross-coupling.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8050
_journal_page_last               8054
_journal_paper_doi               10.1039/d5dt01008j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C14 H12 I N Pd S2'
_chemical_formula_sum            'C14 H12 I N Pd S2'
_chemical_formula_weight         491.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2023-09-02 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4163(6)
_cell_length_b                   12.5682(7)
_cell_length_c                   21.6954(13)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.42
_cell_volume                     3092.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    3.452
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4105
_reflns_number_total             5453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01008j2.cif
_cod_data_source_block           S1143
_cod_depositor_comments
'Adding full bibliography for 7718582--7718584.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718582
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91849
_shelx_hkl_checksum              41755