Palladium(ii) complexes with electron-poor, 4,5-disubstituted diimidazol-2-ylidene ligands: synthesis, characterization and catalytic activity.
Pinter, Piermaria; Biffis, Andrea; Tubaro, Cristina; Tenne, Mario; Kaliner, Maria; Strassner, Thomas; Dalton transactions (Cambridge, England : 2003) 44 (2015) 9391–9399; doi:10.1039/c5dt01067e

data_7034819
_publ_section_title
;
 Palladium(ii) complexes with electron-poor, 4,5-disubstituted
 diimidazol-2-ylidene ligands: synthesis, characterization and catalytic
 activity.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9391
_journal_page_last               9399
_journal_paper_doi               10.1039/c5dt01067e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C16 H14 Br2 Cl4 N4 Pd'
_chemical_formula_sum            'C16 H14 Br2 Cl4 N4 Pd'
_chemical_formula_weight         670.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-16 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.430(3)
_cell_length_b                   18.758(2)
_cell_length_c                   8.310(6)
_cell_measurement_reflns_used    867
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      23.854
_cell_measurement_theta_min      4.081
_cell_volume                     2093.5(16)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            43521
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.225
_exptl_absorpt_correction_T_max  0.3621
_exptl_absorpt_correction_T_min  0.1672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0281P)^2^+3.7009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                1773
_reflns_number_total             2215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01067e2.cif
_cod_data_source_block           compound_3c
_cod_depositor_comments
'Adding full bibliography for 7034817--7034820.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7034819