Total Structure Determination of Thiolate-Protected Au38 Nanoparticles
Huifeng Qian; William T. Eckenhoff; Yan Zhu; Tomislav Pintauer; Rongchao Jin; Journal of the American Chemical Society 132 (2010) 8280–8281; doi:10.1021/ja103592z

data_4102578
_publ_section_title
;
 Total Structure Determination of Thiolate-Protected Au38 Nanoparticles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8280
_journal_page_last               8281
_journal_paper_doi               10.1021/ja103592z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C196 H216 Au38 S24'
_chemical_formula_sum            'C196 H216 Au38 S24'
_chemical_formula_weight         10825.86
_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                98.529(11)
_cell_angle_beta                 96.193(12)
_cell_angle_gamma                114.274(8)
_cell_formula_units_Z            2
_cell_length_a                   19.107(2)
_cell_length_b                   22.610(3)
_cell_length_c                   28.544(6)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.606
_cell_measurement_theta_min      2.361
_cell_volume                     10920(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and \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  0.2201
_diffrn_reflns_av_sigmaI/netI    0.2665
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            139320
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         0.73
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         46375
_exptl_absorpt_coefficient_mu    25.680
_exptl_absorpt_correction_T_max  0.6277
_exptl_absorpt_correction_T_min  0.0794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.726
_refine_diff_density_min         -5.936
_refine_diff_density_rms         0.995
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         46375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2424
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          1.374
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                17661
_reflns_number_total             46375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103592z_si_002.cif
_cod_data_source_block           test
_cod_database_code               4102578