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_4309424
_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         'C23 H21 Cl N4 O3 Pd '
_chemical_formula_sum            'C23 H21 Cl N4 O3 Pd'
_chemical_formula_weight         543.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.143(10)
_cell_length_b                   14.237(10)
_cell_length_c                   17.331(9)
_cell_measurement_reflns_used    15846
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     5150(5)
_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 0.9865
_diffrn_measured_fraction_theta_max 0.9865
_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  0.184
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18822
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.00
_refine_diff_density_min         -2.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5844
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.0032
_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         0.2057
_reflns_number_gt                2632
_reflns_number_total             5844
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0504801si20050401_123449.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_formula_sum        'C23 H21 Cl N4 O3 Pd '
_cod_database_code               4309424