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_4112661
_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         '2(C23 H22 Cl N3 O Pd), 3(C2 H3 N) '
_chemical_formula_sum            'C52 H53 Cl2 N9 O2 Pd2'
_chemical_formula_weight         1119.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.069(9)
_cell_angle_beta                 69.391(8)
_cell_angle_gamma                86.72(1)
_cell_formula_units_Z            2
_cell_length_a                   12.252(2)
_cell_length_b                   14.313(2)
_cell_length_c                   15.292(2)
_cell_measurement_reflns_used    10238
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2435.1(6)
_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    SIR88
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9754
_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  0.036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21652
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1140.0
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.74
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10870
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                9117
_reflns_number_total             10870
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja031587vsi20040405_085248_1.cif
_cod_data_source_block           '[Pd(piepp)Cl](4)'
_cod_original_cell_volume        2435.0(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H53 Cl2 N9 O2 Pd2 '
_cod_database_code               4112661