Ferrocenyl palladacycles derived from unsymmetrical pincer-type ligands: Evidences of Pd(0) nanoparticles generation during Suzuki-Miyaura reaction and applications in direct arylation of thiazole and isoxazole
Maji, Ankur; Singh, Anshu; Mohanty, Aurobinda; Maji, Pradip K.; Ghosh, Kaushik; Dalton Transactions  (2019) –; doi:10.1039/C9DT03465J

data_7701386
_publ_section_title
;
 Ferrocenyl palladacycles derived from unsymmetrical pincer-type ligands:
 Evidences of Pd(0) nanoparticles generation during Suzuki-Miyaura
 reaction and applications in direct arylation of thiazole and isoxazole
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03465J
_journal_year                    2019
_chemical_formula_moiety         'C23 H20 Cl Fe N3 Pd'
_chemical_formula_sum            'C23 H20 Cl Fe N3 Pd'
_chemical_formula_weight         536.12
_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-97
_audit_update_record
;
2019-07-08 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                85.319(4)
_cell_angle_beta                 75.046(4)
_cell_angle_gamma                70.671(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8740(7)
_cell_length_b                   10.5965(8)
_cell_length_c                   11.6557(9)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.43
_cell_volume                     999.21(14)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16002
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       squar
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.8215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                4425
_reflns_number_total             4886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03465j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        999.21(13)
_cod_database_code               7701386