Thiazole-based non-symmetric NNC–palladium pincer complexes as catalytic precursors for the Suzuki–Miyaura C–C coupling
Camacho-Espinoza, Martín; Reyes-Deloso, Alberto; Toscano, R. Alfredo; Penieres-Carrillo, J. Guillermo; López-Cortés, José G.; Ortega-Alfaro, M. Carmen; Ortega-Jiménez, Fernando; New Journal of Chemistry 43 (2019) 12967–; doi:10.1039/C9NJ02977J

data_7058597
_publ_section_title
;
 Thiazole-based non-symmetric NNC--palladium pincer complexes as catalytic
 precursors for the Suzuki--Miyaura C--C coupling
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12967
_journal_paper_doi               10.1039/C9NJ02977J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C17 H15 N3 S'
_chemical_formula_sum            'C17 H15 N3 S'
_chemical_formula_weight         293.38
_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'
_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-2018/3
_audit_update_record
;
2018-08-23 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1601(7)
_cell_length_b                   11.5158(6)
_cell_length_c                   12.7909(6)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.46
_cell_volume                     1536.37(15)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (H\"ubschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture \k geometry diffractometer 208039-1'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.635
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0466P)^2^+0.2483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1980
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02977j2.cif
_cod_data_source_block           Compound_1a
_cod_depositor_comments          'Adding full bibliography for 7058597.cif.'
_cod_database_code               7058597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              91862