Pd-catalysed methoxycarbonylation of vinylarenes using chiral monodentate phosphetanes and phospholane as ligands. Effect of substrate substituents on enantioselectivity.
Muñoz, Bianca K; Godard, Cyril; Marinetti, Angela; Ruiz, Aurora; Benet-Buchholz, Jordi; Claver, Carmen; Dalton transactions (Cambridge, England : 2003)  (2007) 5524–5530; doi:10.1039/b705230h

data_7005784
_publ_section_title
;
 Pd-catalysed methoxycarbonylation of vinylarenes using chiral
 monodentate phosphetanes and phospholane as ligands. Effect of
 substrate substituents on enantioselectivity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5524
_journal_page_last               5530
_journal_paper_doi               10.1039/b705230h
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_sum            'C34 H66 Cl2 P2 Pd'
_chemical_formula_weight         714.11
_chemical_name_systematic
;

?

;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.3102(7)
_cell_length_b                   13.3102(7)
_cell_length_c                   19.1593(19)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.41
_cell_measurement_theta_min      3.06
_cell_volume                     2939.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57892
_diffrn_reflns_theta_full        39.56
_diffrn_reflns_theta_max         39.56
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.8150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.680
_refine_diff_density_min         -2.387
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         11484
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0745
_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^)+(0.0243P)^2^+6.7716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                10617
_reflns_number_total             11484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705230h.txt
_cod_data_source_block           cygo01_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P3(2)21
_cod_database_code               7005784