Structural isomserism in gold nanoparticles revealed by X-ray crystallography
Shubo Tian; Yi-Zhi Li; Man-Bo Li; Jinyun Yuan; Jinlong Yang; Zhikun Wu; Rongchao Jin; Nature Communications 6 (2015) 8667–; doi:10.1038/ncomms9667

data_1548210
_publ_section_title
;
 Structural isomserism in gold nanoparticles revealed by X-ray
 crystallography
;
_journal_name_full               'Nature Communications'
_journal_page_first              8667
_journal_paper_doi               10.1038/ncomms9667
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C192 H216 Au38 S24'
_chemical_formula_weight         10777.81
_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
_cell_angle_alpha                84.189(2)
_cell_angle_beta                 79.598(3)
_cell_angle_gamma                69.834(3)
_cell_formula_units_Z            2
_cell_length_a                   21.974(3)
_cell_length_b                   22.685(3)
_cell_length_c                   24.846(2)
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.27
_cell_volume                     11425(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 20008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78414
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    24.545
_exptl_absorpt_correction_T_max  0.3206
_exptl_absorpt_correction_T_min  0.0439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9508
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.577
_refine_diff_density_min         -3.790
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1999
_refine_ls_number_reflns         48602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                31578
_reflns_number_total             48602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms9667-s2.cif
_cod_data_source_block           yy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1548210