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_4077083
_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_sum            'C22 H19 Cl F3 N3 O2 Pd S'
_chemical_formula_weight         588.31
_chemical_name_systematic
;
 chloro-methyl-(1-trifluoromethylsulfonyl-2-(2-pyridyl)-4,5-diphenyl-
  -imidazoline,N,N')-palladium(II)
;
_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                 99.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.698(3)
_cell_length_b                   10.368(4)
_cell_length_c                   21.206(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2317.5(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11040
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  1.0206
_exptl_absorpt_correction_T_min  0.3770
_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    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0748P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3296
_reflns_number_total             5719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020568b.cif
_cod_data_source_block           2d
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4077083