Palladium Complexes with Tetrahydropyrimidin-2-ylidene Ligands: Catalytic Activity for the Direct Arylation of Furan, Thiophene, and Thiazole Derivatives
Karaca, Emine Özge; Gürbüz, Nevin; Özdemir, İsmail; Doucet, Henri; Şahin, Onur; Büyükgüngör, Orhan; Çetinkaya, Bekir; Organometallics 34 (2015) 2487–; doi:10.1021/om501201r

data_4085703
_publ_section_title
;
 Palladium Complexes with Tetrahydropyrimidin-2-ylidene Ligands: Catalytic
 Activity for the Direct Arylation of Furan, Thiophene, and Thiazole
 Derivatives
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2487
_journal_paper_doi               10.1021/om501201r
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 Cl2 N4 Pd'
_chemical_formula_sum            'C40 H48 Cl2 N4 Pd'
_chemical_formula_weight         762.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                86.744(3)
_cell_angle_beta                 74.771(4)
_cell_angle_gamma                71.997(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5964(4)
_cell_length_b                   11.8227(4)
_cell_length_c                   14.6421(5)
_cell_measurement_reflns_used    32950
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.44
_cell_volume                     1841.47(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w scan rotation'
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0156
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32950
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8238
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.5391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                6737
_reflns_number_total             7635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om501201r_si_002.cif
_cod_data_source_block           onur20
_cod_depositor_comments          'Adding full bibliography for 4085703.cif.'
_cod_original_cell_volume        1841.47(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085703