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_4309979
_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         'C72 H130 Cl2 Pd S4 Si12, 2(C H2 Cl2)'
_chemical_formula_sum            'C74 H134 Cl6 Pd S4 Si12'
_chemical_formula_weight         1808.23
_chemical_name_common            S4PdCl2
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-09-04
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.273(3)
_cell_length_b                   12.8906(6)
_cell_length_c                   19.3198(11)
_cell_measurement_reflns_used    11533
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.91
_cell_volume                     9892.8(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.8135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0670P)^2^+70.3745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8238
_reflns_number_total             8658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050944vsi20050610_115507_4.cif
_cod_data_source_block           pdcl2
_cod_original_cell_volume        9892.9(10)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4309979