Reactivity of the Indole Ring in Palladium(II) Complexes of 2N1O-Donor Ligands: Cyclopalladation and π-Cation Radical Formation
Takeshi Motoyama; Yuichi Shimazaki; Tatsuo Yajima; Yasuo Nakabayashi; Yoshinori Naruta; Osamu Yamauchi; Journal of the American Chemical Society 126 (2004) 7378–7385; doi:10.1021/ja031587v

data_4112663
_publ_contact_author_email       ' osamuy@ipcku.kansai-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6330-3770 '
_publ_contact_author_name        ' Osamu Yamauchi '
_publ_contact_author_phone       ' +81-6-6368-0844 '
_publ_section_title
;
 Reactivity of the Indole Ring in Palladium(II) Complexes of 2N1O-Donor
 Ligands: Cyclopalladation and \p-Cation Radical Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7378
_journal_page_last               7385
_journal_paper_doi               10.1021/ja031587v
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C31 H38 Cl N3 O Pd '
_chemical_formula_sum            'C31 H38 Cl N3 O Pd'
_chemical_formula_weight         610.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 87.961(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5354(6)
_cell_length_b                   15.3198(9)
_cell_length_c                   21.615(2)
_cell_measurement_reflns_used    18198
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2824.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26676
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264.0
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6438
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.0043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                5298
_reflns_number_total             6438
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja031587vsi20040405_085248_3.cif
_cod_data_source_block           '[Pd(tbuiepp)Cl](1b)'
_cod_original_formula_sum        'C31 H38 Cl N3 O Pd '
_cod_database_code               4112663