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_7034820
_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         'C15 H12 Br2 N8 Pd'
_chemical_formula_sum            'C15 H12 Br2 N8 Pd'
_chemical_formula_weight         570.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_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            16
_cell_length_a                   23.9130(3)
_cell_length_b                   23.9130(3)
_cell_length_c                   13.699(3)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.166
_cell_measurement_theta_min      4.088
_cell_volume                     7833.5(17)
_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
'SHELXLE-97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            72663
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  0.4019
_exptl_absorpt_correction_T_min  0.3653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.128(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0365P)^2^+26.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3204
_reflns_number_total             3514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01067e2.cif
_cod_data_source_block           compound_3e
_cod_depositor_comments
'Adding full bibliography for 7034817--7034820.cif.'
_cod_original_cell_volume        7833.5(16)
_cod_original_sg_symbol_H-M      I41cd
_cod_database_code               7034820