2-Phenylimidazole−PdCl2and 2-Phenylimidazoline−PdCl2Complexes: Single-Crystal and Powder X-ray Diffractometry,1H NMR Spectra, and Comparison of Catalytic Activities in Coupling Reactions†
Kawamura, Kenjiro; Haneda, Satoshi; Gan, Zhibin; Eda, Kazuo; Hayashi, Masahiko; Organometallics 27 (2008) 3748–; doi:10.1021/om800230y

data_4071556
_publ_section_title
;
 2-Phenylimidazole&#x2212;PdCl2and
 2-Phenylimidazoline&#x2212;PdCl2Complexes: Single-Crystal and Powder
 X-ray Diffractometry,1H NMR Spectra, and Comparison of Catalytic
 Activities in Coupling Reactions&#x2020;
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3748
_journal_paper_doi               10.1021/om800230y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C18 H20 Cl2 N4 Pd'
_chemical_formula_sum            'C18 H20 Cl2 N4 Pd'
_chemical_formula_weight         469.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.353(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.745(3)
_cell_length_b                   12.647(4)
_cell_length_c                   11.215(3)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.131
_cell_measurement_theta_min      2.650
_cell_volume                     947.9(6)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SAINT'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5139
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.8038
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0392P)^2^+0.4503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                1663
_reflns_number_total             1917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800230y-file004.cif
_cod_data_source_block           8kan
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071556