Nonsuperatomic [Au23(SC6H11)16]- Nanocluster Featuring Bipyramidal Au15 Kernel and Trimeric Au3(SR)4 Motif
Anindita Das; Tao Li; Katsuyuki Nobusada; Chenjie Zeng; Nathaniel L. Rosi; Rongchao Jin; Journal of the American Chemical Society 135 (2013) 18264–18267; doi:10.1021/ja409177s

data_4121281
_publ_section_title
;
 Nonsuperatomic [Au23(SC6H11)16]- Nanocluster Featuring Bipyramidal Au15
 Kernel and Trimeric Au3(SR)4 Motif
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18264
_journal_page_last               18267
_journal_paper_doi               10.1021/ja409177s
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C128 H244 Au23 N S16'
_chemical_formula_weight         6840.43
_chemical_name_common            Au23(SR)16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.2055(11)
_cell_length_b                   64.785(2)
_cell_length_c                   32.7759(11)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      41.765
_cell_measurement_theta_min      2.696
_cell_volume                     70508(4)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1678
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            335492
_diffrn_reflns_theta_full        50.46
_diffrn_reflns_theta_max         50.46
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    36.990
_exptl_absorpt_correction_T_max  0.7086
_exptl_absorpt_correction_T_min  0.2150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             49472
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.963
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         18453
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+2801.3760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                9571
_reflns_number_total             18453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja409177s_si_002.cif
_cod_data_source_block           aunew_0m
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               4121281