Nanosized (μ12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x ~ 7) Containing Pt-Centered Four-Shell 165-Atom Pd-Pt Core with Unprecedented Intershell Bridging Carbonyl Ligands: Comparative Analysis of Icosahedral Shell-Growth Patterns with Geometrically Related Pd145(CO)x(PEt3)30 (x ~ 60) Containing Capped Three-Shell Pd145 Core
Evgueni G. Mednikov; Matthew C. Jewell; Lawrence F. Dahl; Journal of the American Chemical Society 129 (2007) 11619–11630; doi:10.1021/ja073945q

data_4109943
_publ_section_title
;
 Nanosized (\m12-Pt)Pd164-xPtx(CO)72(PPh3)20 (x ~ 7) Containing
 Pt-Centered Four-Shell 165-Atom Pd-Pt Core with Unprecedented Intershell
 Bridging Carbonyl Ligands: Comparative Analysis of Icosahedral
 Shell-Growth Patterns with Geometrically Related Pd145(CO)x(PEt3)30 (x ~
 60) Containing Capped Three-Shell Pd145 Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11619
_journal_page_last               11630
_journal_paper_doi               10.1021/ja073945q
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C450 H336 O78 P20 Pd157.2 Pt7.8'
_chemical_formula_weight         25858.37
_chemical_name_common
;
 Platinum/Palladium Carbonyl Phosphine cluster  
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.8615(8)
_cell_length_b                   32.8615(8)
_cell_length_c                   32.8615(8)
_cell_measurement_temperature    100(2)
_cell_volume                     35486.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'SMART CCD 1000 area detector difractometer'
_diffrn_measurement_method       'w 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39960
_diffrn_reflns_theta_full        21.42
_diffrn_reflns_theta_max         21.42
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    5.484
_exptl_absorpt_correction_T_max  0.1916
_exptl_absorpt_correction_T_min  0.1431
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             23599
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.45
_refine_diff_density_max         9.190
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.632
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.1112
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3553
_reflns_number_gt                1972
_reflns_number_total             3200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073945qsi20070613_060859.cif
_cod_data_source_block           dahl323
_cod_original_formula_sum        'C450 H336 O78 P20 Pd157.20 Pt7.80'
_cod_database_code               4109943