Reactivity Studies of Cationic Palladium(II) Phosphine Carboxylate Complexes with Lewis Bases: Substitution versus Cyclometalation
Thirupathi, Natesan; Amoroso, Dino; Bell, Andrew; Protasiewicz, John D.; Organometallics 26 (2007) 3157–; doi:10.1021/om070069g

data_4073098
_publ_section_title
;
 Reactivity Studies of Cationic Palladium(II) Phosphine Carboxylate
 Complexes with Lewis Bases:&#x00A0; Substitution versus Cyclometalation
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3157
_journal_paper_doi               10.1021/om070069g
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C67 H78 B F20 N O2 P2 Pd'
_chemical_formula_weight         1488.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.124(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.382(4)
_cell_length_b                   14.982(3)
_cell_length_c                   23.225(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6813(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12707
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.418
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         10686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+3.7892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                5884
_reflns_number_total             10686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070069g-file001.cif
_cod_data_source_block           ntpiv1
_cod_database_code               4073098