Crystal structure and electronic properties of a thiolate-protected Au24 nanocluster.
Das, Anindita; Li, Tao; Li, Gao; Nobusada, Katsuyuki; Zeng, Chenjie; Rosi, Nathaniel L.; Jin, Rongchao; Nanoscale 6 (2014) 6458–6462; doi:10.1039/c4nr01350f

data_1516035
_publ_section_title
;
 Crystal structure and electronic properties of a thiolate-protected Au24
 nanocluster.
;
_journal_issue                   12
_journal_name_full               Nanoscale
_journal_page_first              6458
_journal_page_last               6462
_journal_paper_doi               10.1039/c4nr01350f
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C220 H300 Au24 S20'
_chemical_formula_weight         8313.00
_chemical_name_common            Au24(SR)20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.888(3)
_cell_angle_beta                 74.051(3)
_cell_angle_gamma                73.462(3)
_cell_formula_units_Z            1
_cell_length_a                   15.9929(8)
_cell_length_b                   21.5942(12)
_cell_length_c                   21.8042(11)
_cell_measurement_reflns_used    9411
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.61
_cell_measurement_theta_min      2.27
_cell_volume                     6524.8(6)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56832
_diffrn_reflns_theta_full        54.53
_diffrn_reflns_theta_max         54.53
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.437
_exptl_absorpt_correction_T_max  0.5043
_exptl_absorpt_correction_T_min  0.0873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3836
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         15678
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+36.1312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                10328
_reflns_number_total             15678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nr01350f2.cif
_cod_data_source_block           au24dia_0m
_cod_depositor_comments          'Adding full bibliography for 1516035.cif.'
_cod_database_code               1516035