Carbonylation of styrenes catalyzed by bioxazoline Pd(ii) complexes: mechanism of enantioselectivity.
Carfagna, Carla; Gatti, Giuseppe; Mosca, Luca; Natanti, Paolo; Paoli, Paola; Rossi, Patrizia; Gabriele, Bartolo; Salerno, Giuseppe; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6792–6801; doi:10.1039/c1dt10101c

data_7016057
_publ_section_title
;
 Carbonylation of styrenes catalyzed by bioxazoline Pd(ii) complexes:
 mechanism of enantioselectivity.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6792
_journal_page_last               6801
_journal_paper_doi               10.1039/c1dt10101c
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C55 H45 B F24 N2 O3 Pd'
_chemical_formula_weight         1355.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.314(3)
_cell_angle_beta                 78.093(3)
_cell_angle_gamma                81.707(3)
_cell_formula_units_Z            1
_cell_length_a                   10.193(1)
_cell_length_b                   11.051(1)
_cell_length_c                   13.743(1)
_cell_measurement_temperature    200
_cell_volume                     1437.6(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Siemens/SMART CCD'
_diffrn_radiation_monochromator  'Gobel mirrors'
_diffrn_radiation_source         'Siemens Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6533
_diffrn_reflns_theta_full        57.24
_diffrn_reflns_theta_max         57.24
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, SHELDRICK'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1894P)^2^+0.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                4571
_reflns_number_total             4821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10101c.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7016057