Indole Rings in Palladium(II) Complexes. Dual Mode of Metal Binding and Aromatic Ring Stacking Causing syn-anti Isomerism
Masako Takani; Takeshi Takeda; Tatsuo Yajima; Osamu Yamauchi; Inorganic Chemistry 45 (2006) 5938–5946; doi:10.1021/ic060595k

data_4346006
_publ_section_title
;
 Indole Rings in Palladium(II) Complexes. Dual Mode of Metal Binding and
 Aromatic Ring Stacking Causing syn-anti Isomerism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5938
_journal_page_last               5946
_journal_paper_doi               10.1021/ic060595k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C31 H33 Cl3 N4 O2 Pd2 '
_chemical_formula_sum            'C31 H33 Cl3 N4 O2 Pd2'
_chemical_formula_weight         812.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                77.928(5)
_cell_angle_beta                 76.406(5)
_cell_angle_gamma                83.020(6)
_cell_formula_units_Z            2
_cell_length_a                   11.4494(18)
_cell_length_b                   11.7552(18)
_cell_length_c                   12.1842(19)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1554.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12675
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       plate
_exptl_crystal_F_000             812.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.82
_refine_diff_density_min         -2.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6839
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                4518
_reflns_number_total             6839
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060595ksi20060408_025730.cif
_cod_data_source_block           anti-[Pd2(IEPH-2)2]
_cod_original_formula_sum        'C31 H33 Cl3 N4 O2 Pd2 '
_cod_database_code               4346006