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_4346007
_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         'C30 H32 N4 O2 Pd2 '
_chemical_formula_sum            'C30 H32 N4 O2 Pd2'
_chemical_formula_weight         693.40
_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                69.250(9)
_cell_angle_beta                 74.329(9)
_cell_angle_gamma                70.879(9)
_cell_formula_units_Z            2
_cell_length_a                   8.5016(16)
_cell_length_b                   11.609(2)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1320.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_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  0.040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10613
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.731
_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    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.21
_refine_ls_extinction_coef       3.1(7)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5772
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                3874
_reflns_number_total             5772
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060595ksi20060408_025730.cif
_cod_data_source_block           syn-[Pd2(IEPH-2)2]
_cod_original_cell_volume        1320.3(4)
_cod_original_formula_sum        'C30 H32 N4 O2 Pd2 '
_cod_database_code               4346007