An X-ray Study of the Effect of the Bite Angle of Chelating Ligands on the Geometry of Palladium(allyl) Complexes: Implications for the Regioselectivity in the Allylic Alkylation
Richard J. van Haaren; Kees Goubitz; Jan Fraanje; Gino P. F. van Strijdonck; Henk Oevering; Betty Coussens; Joost N. H. Reek; Paul C. J. Kamer; Piet W. N. M. van Leeuwen; Inorganic Chemistry 40 (2001) 3363–3372; doi:10.1021/ic0009167

data_4319899
_publ_section_title
;
 An X-ray Study of the Effect of the Bite Angle of Chelating Ligands on
 the Geometry of Palladium(allyl) Complexes: Implications for the
 Regioselectivity in the Allylic Alkylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3363
_journal_page_last               3372
_journal_paper_doi               10.1021/ic0009167
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[C39 H37 P2 Fe Pd]^+1^.[B F4]^-1^'
_chemical_formula_sum            'C39 H37 B F4 Fe P2 Pd'
_chemical_formula_weight         816.7
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_date             00-07-31
_audit_creation_method           Xtal3.7
_cell_angle_alpha                90.00000
_cell_angle_beta                 108.010(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.827(3)
_cell_length_b                   13.067(2)
_cell_length_c                   18.267(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.60
_cell_measurement_theta_min      40.05
_cell_volume                     3592.7(11)
_computing_data_reduction        'xtal ADDREF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enrtaf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         74.76
_diffrn_reflns_theta_min         4.48
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    '85.2 cm^-1^'
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.999
_refine_diff_density_min         -2.057
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .00000
_refine_ls_extinction_coef       3239(166)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   1.203
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          .07
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .044
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .082
_refine_ls_wR_factor_ref         .08
_reflns_d_resolution_high        .799
_reflns_d_resolution_low         9.867
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3694
_reflns_number_total             3694
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0009167_3.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'PSI-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     c_-2yc
_cod_original_formula_sum        'C39 H37 P2 Fe Pd B F4'
_cod_database_code               4319899