Correlating the Crystal Structure of A Thiol-Protected Au25 Cluster and Optical Properties
Manzhou Zhu; Christine M. Aikens; Frederick J. Hollander; George C. Schatz; Rongchao Jin; Journal of the American Chemical Society 130 (2008) 5883–5885; doi:10.1021/ja801173r

data_4107751
_publ_section_title
;
 Correlating the Crystal Structure of A Thiol-Protected Au25 Cluster and
 Optical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5883
_journal_page_last               5885
_journal_paper_doi               10.1021/ja801173r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C144 H162 Au25 S18 , C32 H68 N1'
_chemical_formula_sum            'C176 H230 Au25 N S18'
_chemical_formula_weight         7860.85
_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                106.359(3)
_cell_angle_beta                 105.492(2)
_cell_angle_gamma                90.897(3)
_cell_formula_units_Z            1
_cell_length_a                   16.156(3)
_cell_length_b                   17.388(3)
_cell_length_c                   18.641(3)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.3
_cell_volume                     4818.6(15)
_computing_cell_refinement       'SAINT v 7.07'
_computing_data_collection       'Bruker SMART v 5.631'
_computing_data_reduction        'SAINT v 7.07'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX'
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54920
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.181
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.709
_exptl_crystal_description       blade
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         18193
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                13635
_reflns_number_total             18193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801173r-file005.cif
_cod_data_source_block           au25minus
_cod_original_cell_volume        4818.6(14)
_cod_database_code               4107751