Isolation and Structural Characterization of a Mackay 55-Metal-Atom Two-Shell Icosahedron of Pseudo-Ih Symmetry, Pd55L12(μ3-CO)20 (L = PR3, R = Isopropyl): Comparative Analysis with Interior Two-Shell Icosahedral Geometries in Capped Three-Shell Pd145, Pt-Centered Four-Shell Pd-Pt M165, and Four-Shell Au133 Nanoclusters.
Erickson, Jeremiah D.; Mednikov, Evgueni G.; Ivanov, Sergei A.; Dahl, Lawrence F.; Journal of the American Chemical Society 138 (2016) 1502–1505; doi:10.1021/jacs.5b13076

data_4130037
_publ_section_title
;
 Isolation and Structural Characterization of a Mackay 55-Metal-Atom
 Two-Shell Icosahedron of Pseudo-Ih Symmetry, Pd55L12(\m3-CO)20 (L = PR3,
 R = Isopropyl): Comparative Analysis with Interior Two-Shell Icosahedral
 Geometries in Capped Three-Shell Pd145, Pt-Centered Four-Shell Pd-Pt
 M165, and Four-Shell Au133 Nanoclusters.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1502
_journal_page_last               1505
_journal_paper_doi               10.1021/jacs.5b13076
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C150 H296 O25.5 P12 Pd55'
_chemical_formula_weight         8731.51
_chemical_name_common            'Palladium Carbonyl Phosphine Cluster'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0979(7)
_cell_length_b                   20.9092(5)
_cell_length_c                   32.2003(7)
_cell_measurement_temperature    100(2)
_cell_volume                     20723.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'w and f 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            171644
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    4.776
_exptl_absorpt_correction_T_max  0.7159
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             16440
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.226
_refine_diff_density_min         -3.011
_refine_diff_density_rms         0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         25748
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+853.2080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                18137
_reflns_number_total             25748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13076_si_003.cif
_cod_data_source_block           dahl451
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C150 H296 O25.50 P12 Pd55'
_cod_database_code               4130037