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_4071557
_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                 105.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5073(15)
_cell_length_b                   13.1943(18)
_cell_length_c                   14.060(2)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.537
_cell_measurement_theta_min      2.154
_cell_volume                     1879.3(5)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9426
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3145
_reflns_number_total             3505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800230y-file005.cif
_cod_data_source_block           d:\hayashi\kan\ccdc\5kan
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071557