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_4112664
_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         'C32 H31 Cl N3 O Pd '
_chemical_formula_sum            'C32 H31 Cl N3 O Pd'
_chemical_formula_weight         615.47
_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                 96.9551(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.777(2)
_cell_length_b                   8.450(2)
_cell_length_c                   30.106(6)
_cell_measurement_reflns_used    8416
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2974.0(10)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_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 28.57
_diffrn_measured_fraction_theta_full 0.9643
_diffrn_measured_fraction_theta_max 0.9643
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23270
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       needle
_exptl_crystal_F_000             1260.0
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.59
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6566
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4400
_reflns_number_total             6566
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja031587vsi20040405_085248_4.cif
_cod_data_source_block           '[Pd(tbumiepp)Cl](3)'
_cod_original_cell_volume        2974(1)
_cod_original_formula_sum        'C32 H31 Cl N3 O Pd '
_cod_database_code               4112664