CO-Induced Formation of an Interpenetrating Bicuboctahedral Au2Pd18 Kernel in Nanosized Au2Pd28(CO)26(PEt3)10: Formal Replacement of an Interior (μ12-Pd)2 Fragment in the Corresponding Known Isostructural Homopalladium Pd30(CO)26(PEt3)10 with Nonisovalent (μ12-Au)2 and Resulting Experimental/Theoretical Implications
Evgueni G. Mednikov; Sergei A. Ivanov; Lawrence F. Dahl; Inorganic Chemistry 50 (2011) 11795–11806; doi:10.1021/ic201923y

data_4326928
_publ_section_title
;
 CO-Induced Formation of an Interpenetrating Bicuboctahedral Au2Pd18
 Kernel in Nanosized Au2Pd28(CO)26(PEt3)10: Formal Replacement of an
 Interior (\m12-Pd)2 Fragment in the Corresponding Known Isostructural
 Homopalladium Pd30(CO)26(PEt3)10 with Nonisovalent (\m12-Au)2 and
 Resulting Experimental/Theoretical Implications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11795
_journal_page_last               11806
_journal_paper_doi               10.1021/ic201923y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C86 H150 Au2 O26 P10 Pd28.15'
_chemical_formula_weight         5298.32
_chemical_name_common            'Gold/Palladium Carbonyl Phosphine Cluster'
_chemical_name_systematic
; 
 ? 
;
_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                 94.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.9815(10)
_cell_length_b                   17.2569(9)
_cell_length_c                   19.6744(10)
_cell_measurement_temperature    100(2)
_cell_volume                     6421.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59091
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    6.283
_exptl_absorpt_correction_T_max  0.5194
_exptl_absorpt_correction_T_min  0.1562
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             4953
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         15760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+23.8164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                14473
_reflns_number_total             15760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201923y_si_002.cif
_cod_data_source_block           dahl314
_cod_database_code               4326928