First-known high-nuclearity silver‒nickel carbonyl cluster: nanosized [Ag16Ni24(CO)40]4− possessing a new 40-atom cubic Td closed-packed metal-core geometry
Jianming Zhang; Lawrence F. Dahl; J. Chem. Soc., Dalton Trans.  (2002) 1269–1274; doi:10.1039/b106615n

data_7011013
_publ_section_title
;
 First-known high-nuclearity silver--nickel carbonyl cluster: nanosized
 [Ag16Ni24(CO)40]4&#x2212; possessing a new 40-atom cubic Td
 closed-packed metal-core geometry
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1269
_journal_page_last               1274
_journal_paper_doi               10.1039/b106615n
_journal_year                    2002
_chemical_formula_sum            'C127 H95 Ag16 Ni24 O43.5 P4'
_chemical_formula_weight         5575.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_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                 92.933(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0344(6)
_cell_length_b                   26.3787(6)
_cell_length_c                   30.2923(8)
_cell_measurement_temperature    153(2)
_cell_volume                     15987.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.1636
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_T_max  0.6473
_exptl_absorpt_correction_T_min  0.5351
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10756
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2108
_refine_ls_number_reflns         27631
_refine_ls_number_restraints     1478
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.0855
_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^)+(0.1030P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                13922
_reflns_number_total             27631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106615n.txt
_cod_data_source_block           jz11
_cod_original_formula_sum        'C127 H95 Ag16 Ni24 O43.50 P4'
_cod_database_code               7011013