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_4130038
_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            'C134 H266 O21 P12 Pd55'
_chemical_formula_weight         8437.11
_chemical_name_common
;
palladium carbonylphosphine cluster
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 93.430(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1528(7)
_cell_length_b                   25.4979(9)
_cell_length_c                   19.9070(7)
_cell_measurement_reflns_used    9126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4769
_cell_measurement_theta_min      2.8193
_cell_volume                     9704.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex2 diffractometer'
_diffrn_measurement_method       'w and f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            133044
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        '< 1'
_exptl_absorpt_coefficient_mu    41.243
_exptl_absorpt_correction_T_max  0.0356
_exptl_absorpt_correction_T_min  0.0245
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2011) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.184
_refine_diff_density_min         -3.789
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         18754
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+101.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                16960
_reflns_number_total             18754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13076_si_002.cif
_cod_data_source_block           dahl446
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4130038