Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster Determined by X-ray Crystallography
Chenjie Zeng; Tao Li; Anindita Das; Nathaniel L. Rosi; Rongchao Jin; Journal of the American Chemical Society 135 (2013) 10011–10013; doi:10.1021/ja404058q

data_4120082
_publ_section_title
;
 Chiral Structure of Thiolate-Protected 28-Gold-Atom Nanocluster
 Determined by X-ray Crystallography
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10011
_journal_page_last               10013
_journal_paper_doi               10.1021/ja404058q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C200 H260 Au28 S20'
_chemical_formula_weight         8820.34
_chemical_name_common            Au28(SR)20
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.701(4)
_cell_angle_beta                 98.249(4)
_cell_angle_gamma                91.642(4)
_cell_formula_units_Z            2
_cell_length_a                   16.9903(14)
_cell_length_b                   24.271(2)
_cell_length_c                   33.979(3)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      49.130
_cell_measurement_theta_min      2.735
_cell_volume                     13316(2)
_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      152(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137283
_diffrn_reflns_theta_full        49.44
_diffrn_reflns_theta_max         49.44
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    29.900
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.0477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             7984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         10.653
_refine_diff_density_min         -6.225
_refine_diff_density_rms         0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         25724
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1482
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1453P)^2^+6231.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3614
_refine_ls_wR_factor_ref         0.3822
_reflns_number_gt                20008
_reflns_number_total             25724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja404058q_si_002.cif
_cod_data_source_block           au28_0m
_cod_database_code               4120082