High Stereocontrol and Efficiency in CO/Styrene Polyketone Synthesis Promoted by Azabis(oxazoline)−Palladium Complexes
Schätz, Alexander; Scarel, Alessandro; Zangrando, Ennio; Mosca, Luca; Carfagna, Carla; Gissibl, Anja; Milani, Barbara; Reiser, Oliver; Organometallics 25 (2006) 4065–; doi:10.1021/om060424n

data_4074125
_publ_section_title
;
 High Stereocontrol and Efficiency in CO/Styrene Polyketone Synthesis
 Promoted by Azabis(oxazoline)&#x2212;Palladium Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4065
_journal_paper_doi               10.1021/om060424n
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H29 Cl N2 O2 Pd'
_chemical_formula_sum            'C16 H29 Cl N2 O2 Pd'
_chemical_formula_weight         423.26
_chemical_name_systematic
;
chloro-methyl-(2,2-bis[(4S)-(4,5-dihydro)-4-(1-methylethyl)--1,3-
oxazol-2yl]propane,N,N')-palladium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.197(3)
_cell_length_b                   9.923(4)
_cell_length_c                   20.785(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1896.9(10)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo and Scalepack (Otwinowski&Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21076
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.4018
_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_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3422
_reflns_number_total             4886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060424nsi20060516_122930.cif
_cod_data_source_block           1a
_cod_database_code               4074125