Imidazole containing palladium(II) complexes as efficient pre-catalyst systems for Heck and Suzuki coupling reaction: Synthesis, structural characterization and catalytic properties
Manoj Trivedi; Gurmeet Singh; R. Nagarajan; Nigam P. Rath; Inorganica Chimica Acta 393 (2012) 107–116; doi:

data_1512695
_publ_section_title
;
 Imidazole containing palladium(II) complexes as efficient pre-catalyst
 systems for Heck and Suzuki coupling reaction: Synthesis, structural
 characterization and catalytic properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              107
_journal_page_last               116
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C18 H16 Cl2 N4 Pd'
_chemical_formula_weight         465.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                106.659(3)
_cell_angle_beta                 99.131(3)
_cell_angle_gamma                115.376(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0872(4)
_cell_length_b                   7.8015(5)
_cell_length_c                   9.4730(6)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      3.10
_cell_volume                     428.72(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44067
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         45.34
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs v2008/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0190P)^2^+0.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                6703
_reflns_number_total             6840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-107-116-1.cif
_cod_data_source_block           Complex-1
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512695