Suzuki-Miyaura Coupling of Aryl Iodides, Bromides, and Chlorides Catalyzed by Bis(thiazole) Pincer Palladium Complexes
Qun-Li Luo; Jian-Ping Tan; Zhi-Fu Li; Wen-Hui Nan; Dong-Rong Xiao; Journal of Organic Chemistry 77 (2012) 8332–8337; doi:10.1021/jo3011733

data_4027506
_publ_section_title
;
 Suzuki-Miyaura Coupling of Aryl Iodides, Bromides, and Chlorides
 Catalyzed by Bis(thiazole) Pincer Palladium Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8332
_journal_page_last               8337
_journal_paper_doi               10.1021/jo3011733
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C16 H17 N2 O3.5 Pd S2'
_chemical_formula_weight         463.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 118.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.163(5)
_cell_length_b                   6.9651(14)
_cell_length_c                   23.617(5)
_cell_measurement_reflns_used    22952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.03
_cell_volume                     3359.5(15)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.2021
_diffrn_reflns_av_sigmaI/netI    0.3098
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22952
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.8863
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0116(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.2588
_refine_ls_R_factor_gt           0.0796
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                2521
_reflns_number_total             7945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo3011733_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        3359.6(12)
_cod_database_code               4027506