Synthesis and Structure of a Distorted Octahedral Palladium(II) Complex Coordinated with a Tetrathioether Ligand Tethered with Bulky Substituents
Nobuhiro Takeda; Daisuke Shimizu; Norihiro Tokitoh; Inorganic Chemistry 44 (2005) 8561–8568; doi:10.1021/ic050944v

data_4309978
_publ_section_title
;
Synthesis and Structure of a Distorted Octahedral Palladium(II) Complex
Coordinated with a Tetrathioether Ligand Tethered with Bulky Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8561
_journal_page_last               8568
_journal_paper_doi               10.1021/ic050944v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C30 H22 S4 '
_chemical_formula_sum            'C30 H22 S4'
_chemical_formula_weight         510.72
_chemical_name_common            Phligand
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-09-16
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.513(6)
_cell_angle_beta                 78.037(5)
_cell_angle_gamma                71.784(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5404(10)
_cell_length_b                   10.4513(16)
_cell_length_c                   16.759(3)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.4
_cell_volume                     1226.2(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.8139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                4373
_reflns_number_total             4661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050944vsi20050610_115507_3.cif
_cod_data_source_block           phligand
_cod_database_code               4309978