Crystal Structure of the Gold Nanoparticle [N(C8H17)4][Au25(SCH2CH2Ph)18]
Michael W. Heaven; Amala Dass; Peter S. White; Kennedy M. Holt; Royce W. Murray; Journal of the American Chemical Society 130 (2008) 3754–3755; doi:10.1021/ja800561b

data_4107605
_publ_contact_author_address
;Kenan Laboratories of Chemistry
University of North Carolina
Chapel Hill, NC 27599-3290 USA
;
_publ_contact_author_email       rwm@chem.unc.edu
_publ_contact_author_fax         '1(919) 9622388'
_publ_contact_author_name        'Royce W. Murray'
_publ_contact_author_phone       1(919)9626296
_publ_section_title
;
 Crystal Structure of the Gold Nanoparticle [N(C8H17)4][Au25(SCH2CH2Ph)18]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3754
_journal_page_last               3755
_journal_paper_doi               10.1021/ja800561b
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C176 H230 Au25 N S18'
_chemical_formula_weight         7860.85
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.269(2)
_cell_angle_beta                 105.494(2)
_cell_angle_gamma                90.959(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1114(5)
_cell_length_b                   17.3313(6)
_cell_length_c                   18.5810(6)
_cell_measurement_temperature    99(2)
_cell_volume                     4776.1(3)
_computing_data_collection       'Bruker-AXS APEX 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63810
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    19.352
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.1129
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX2 numerical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_description       needles
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.285
_refine_diff_density_min         -3.158
_refine_diff_density_rms         0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         16836
_refine_ls_number_restraints     48050
_refine_ls_restrained_S_all      0.545
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.536
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+7.2409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                12546
_reflns_number_total             16836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800561b-file003.cif
_cod_data_source_block           c:\xraydata\c08204
_cod_database_code               4107605