Heterodimetallic Palladium(II) Complexes with Bidentate (N,S) or Terdentate (C,N,S)-Ferrocenyl Ligands. The Effect of the Ligand Donor Atoms on the Regioselectivity of the Allylic Alkylation of Cinnamyl Acetate
López, Concepción; Pérez, Sonia; Solans, Xavier; Font-Bardía, Mercè; Roig, Anna; Molins, Elies; van Leeuwen, Piet W. N. M.; van Strijdonck, Gino P. F.; Organometallics 26 (2007) 571–; doi:10.1021/om060647d

data_4072470
_publ_section_title
;
 Heterodimetallic Palladium(II) Complexes with Bidentate (N,S) or
 Terdentate (C,N,S)-Ferrocenyl Ligands. The Effect of the Ligand Donor
 Atoms on the Regioselectivity of the Allylic Alkylation of Cinnamyl
 Acetate
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              571
_journal_paper_doi               10.1021/om060647d
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C27 H26 Fe N Pd S, F6 P, H2 O'
_chemical_formula_sum            'C27 H28 F6 Fe N O P Pd S'
_chemical_formula_weight         721.81
_chemical_name_systematic        ?
_space_group_IT_number           2
_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                84.67(3)
_cell_angle_beta                 79.20(5)
_cell_angle_gamma                83.55(4)
_cell_formula_units_Z            4
_cell_length_a                   10.075(10)
_cell_length_b                   15.148(4)
_cell_length_c                   19.533(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     2902(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-nonius CAD4'
_diffrn_measurement_method       \w--2\q'
_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  0.0028
_diffrn_reflns_av_sigmaI/netI    0.2689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16857
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         16857
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.550
_refine_ls_R_factor_all          0.2259
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1675
_reflns_number_gt                5122
_reflns_number_total             16857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060647dsi20060718_110601.cif
_cod_data_source_block           chjc5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072470