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_4071555
_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 H16 Cl2 N4 Pd, 2(C3 H7 N O)'
_chemical_formula_sum            'C24 H30 Cl2 N6 O2 Pd'
_chemical_formula_weight         611.86
_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                 105.509(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6460(15)
_cell_length_b                   9.0631(13)
_cell_length_c                   14.374(2)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.249
_cell_measurement_theta_min      2.686
_cell_volume                     1336.4(3)
_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 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6639
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0484P)^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         0.0788
_reflns_number_gt                2177
_reflns_number_total             2463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800230y-file003.cif
_cod_data_source_block           d:\hayashi\kan\ccdc\6kann
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4071555