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_4309423
_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         'C24 H24 Cl N3 O2 Pd '
_chemical_formula_sum            'C24 H24 Cl N3 O2 Pd'
_chemical_formula_weight         528.33
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.613(5)
_cell_length_b                   5.311(1)
_cell_length_c                   18.137(5)
_cell_measurement_reflns_used    18930
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     2178.2(9)
_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    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_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  0.049
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20852
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.58
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst, A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         19528
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0037
_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         0.1152
_reflns_number_gt                17220
_reflns_number_total             2562
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0504801si20050401_122756.cif
_cod_data_source_block           SHIMAZAKI
_cod_original_cell_volume        2178.1(9)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C24 H24 Cl N3 O2 Pd '
_cod_database_code               4309423
_refine_ls_number_friedel-pair   8959