Dipalladium Complexes with Bridging Monoalkyl or Monophenyl Silyl Ligands in the Solid State and in Solution
Tanabe, Makoto; Takahashi, Atsushi; Yamada, Tetsuyuki; Osakada, Kohtaro; Organometallics 32 (2013) 1815–; doi:10.1021/om3012486

data_4080432
_publ_section_title
;
 Dipalladium Complexes with Bridging Monoalkyl or Monophenyl Silyl Ligands
 in the Solid State and in Solution
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1815
_journal_paper_doi               10.1021/om3012486
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C48 H96 P2 Pd2 Si2'
_chemical_formula_sum            'C48 H96 P2 Pd2 Si2'
_chemical_formula_weight         1004.20
_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
_cell_angle_alpha                101.664(4)
_cell_angle_beta                 108.563(4)
_cell_angle_gamma                93.8120(13)
_cell_formula_units_Z            1
_cell_length_a                   8.750(3)
_cell_length_b                   12.045(3)
_cell_length_c                   13.198(4)
_cell_measurement_reflns_used    4001
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     1278.5(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10272
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         5.180
_refine_diff_density_min         -1.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0990P)^2^+1.6102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                4320
_reflns_number_total             5606
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om3012486_si_002.cif
_cod_data_source_block           1-anti
_cod_original_cell_volume        1278.5(6)
_cod_database_code               4080432