Influence of Pyridine-Imidazoline Ligands on the Reactivity of Palladium-Methyl Complexes with Carbon Monoxide
Bastero, Amaia; Ruiz, Aurora; Claver, Carmen; Milani, Barbara; Zangrando, Ennio; Organometallics 21 (2002) 5820–; doi:10.1021/om020568b

data_4077082
_publ_section_title
;
 Influence of Pyridine-Imidazoline Ligands on the Reactivity of
 Palladium-Methyl Complexes with Carbon Monoxide
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5820
_journal_paper_doi               10.1021/om020568b
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         '(C27 H23 Cl2 N3 Pd) (C H Cl3)'
_chemical_formula_sum            'C28 H24 Cl5 N3 Pd'
_chemical_formula_weight         686.15
_chemical_name_systematic
;
 dichloro-(1-benzyl-2-(2-pyridyl)-4,5-diphenyl-imidazoline,N,N')
 -palladium(II) chloroform solvate
;
_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                 105.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.186(3)
_cell_length_b                   12.405(3)
_cell_length_c                   17.813(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2814.3(13)
_computing_cell_refinement       'Mosflm (J. Appl. Cryst., 1993, 21, 67)'
_computing_data_collection       'Nonius xpress'
_computing_data_reduction        'Mosflm (J. Appl. Cryst., 1993, 21, 67)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.03 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0436P)^2^+1.4448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                4790
_reflns_number_total             6978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020568b.cif
_cod_data_source_block           2b'
_cod_original_cell_volume        2814.3(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4077082