Synthesis and properties of the tetranuclear palladium chalcogenolato-acetato complex [Pd(SePh)(OOCCH3)]4 with Pd–Pd bonding: an experimental and theoretical study
Nayek, Hari Pada; Niedermeyer, Heiko; Dehnen, Stefanie; Dalton Transactions  (2009) 4208–4212; doi:10.1039/b901126a

data_7001331
_publ_section_title
;
 Synthesis and properties of the tetranuclear palladium
 chalcogenolato-acetato complex [Pd(SePh)(OOCCH3)]4 with Pd--Pd
 bonding: an experimental and theoretical study
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4208
_journal_page_last               4212
_journal_paper_doi               10.1039/b901126a
_journal_year                    2009
_chemical_formula_moiety         'C32 H32 O8 Pd4 Se4'
_chemical_formula_sum            'C32 H32 O8 Pd4 Se4'
_chemical_formula_weight         1286.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.985(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0459(8)
_cell_length_b                   11.531(2)
_cell_length_c                   19.482(2)
_cell_measurement_reflns_used    3196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.055
_cell_volume                     1794.1(4)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_molecular_graphics    'DIAMOND 3.1d (Crystal Impact 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'IPDS-II (Stoe)'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.2000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5401
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.554
_refine_diff_density_min         -3.372
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2989
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                1429
_reflns_number_total             2989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901126a.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001331