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_4319900
_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         '[C41 H37 O P2 Pd]^+^.[B F4]^-^'
_chemical_formula_sum            'C41 H37 B F4 O P2 Pd'
_chemical_formula_weight         800.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.840(10)
_cell_angle_beta                 78.010(10)
_cell_angle_gamma                67.568(8)
_cell_formula_units_Z            2
_cell_length_a                   11.8220(10)
_cell_length_b                   12.519(2)
_cell_length_c                   14.435(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    253
_cell_measurement_theta_max      40.97
_cell_measurement_theta_min      40.03
_cell_volume                     1930.7(5)
_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  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         64.83
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    '50.8 cm^-1^'
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.759
_refine_diff_density_min         -.898
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .00000
_refine_ls_extinction_coef       168(40)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .853
_refine_ls_goodness_of_fit_ref   .854
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          .07
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          .468
_refine_ls_shift/su_mean         .018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .067
_refine_ls_wR_factor_ref         .061
_reflns_d_resolution_high        .852
_reflns_d_resolution_low         14.113
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6490
_reflns_number_total             6490
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic0009167_4.cif
_cod_data_source_block           p4haar
_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     -p_1
_cod_original_formula_sum        'C41 H37 O P2 Pd B F4'
_cod_database_code               4319900