Cyclopalladation of the Indole Ring in Palladium(II) Complexes of 2N1O-Donor Ligands and Its Dependence on the O-Donor Properties
Yuichi Shimazaki; Minoru Tashiro; Takeshi Motoyama; Satoshi Iwatsuki; Tatsuo Yajima; Yasuo Nakabayashi; Yoshinori Naruta; Osamu Yamauchi; Inorganic Chemistry 44 (2005) 6044–6051; doi:10.1021/ic0504801

data_4309425
_publ_section_title
;
Cyclopalladation of the Indole Ring in Palladium(II) Complexes of
2N1O-Donor Ligands and Its Dependence on the O-Donor Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6044
_journal_page_last               6051
_journal_paper_doi               10.1021/ic0504801
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C18 H18 Cl N3 O2 Pd '
_chemical_formula_sum            'C18 H18 Cl N3 O2 Pd'
_chemical_formula_weight         450.21
_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                87.206(9)
_cell_angle_beta                 77.22(1)
_cell_angle_gamma                113.437(9)
_cell_formula_units_Z            2
_cell_length_a                   8.611(1)
_cell_length_b                   7.983(1)
_cell_length_c                   13.890(3)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     844.3(2)
_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    SIR88
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9784
_diffrn_measured_fraction_theta_max 0.9784
_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  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8164
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3764
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.0019
_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         0.0894
_reflns_number_gt                3509
_reflns_number_total             3764
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0504801si20050401_123509.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_cell_volume        844.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H18 Cl N3 O2 Pd '
_cod_database_code               4309425