Oxidation-Induced Transformation of Eight-Electron Gold Nanoclusters: [Au23(SR)16](-) to [Au28(SR)20](0).
Higaki, Tatsuya; Liu, Chong; Chen, Yuxiang; Zhao, Shuo; Zeng, Chenjie; Jin, Renxi; Wang, Shuxin; Rosi, Nathaniel L.; Jin, Rongchao; The journal of physical chemistry letters 8 (2017) 866–870; doi:10.1021/acs.jpclett.6b03061

data_8000236
_publ_section_title
;
 Oxidation-Induced Transformation of Eight-Electron Gold Nanoclusters:
 [Au23(SR)16](-) to [Au28(SR)20](0).
;
_journal_issue                   4
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              866
_journal_page_last               870
_journal_paper_doi               10.1021/acs.jpclett.6b03061
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C120 H220 Au28 S20'
_chemical_formula_weight         7819.22
_chemical_name_common            Au28(SR)20
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4855(12)
_cell_length_b                   34.211(2)
_cell_length_c                   21.8681(10)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      51.16
_cell_measurement_theta_min      2.92
_cell_volume                     19814.6(17)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.2520
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44821
_diffrn_reflns_theta_full        51.30
_diffrn_reflns_theta_max         51.30
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    40.042
_exptl_absorpt_correction_T_max  0.6041
_exptl_absorpt_correction_T_min  0.0272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             13888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.01
_refine_diff_density_max         15.723
_refine_diff_density_min         -6.149
_refine_diff_density_rms         0.947
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.529
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2558
_refine_ls_R_factor_gt           0.1684
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4629
_reflns_number_gt                2957
_reflns_number_total             5362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz6b03061_si_002.cif
_cod_data_source_block           lcau1008_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Ccca
_cod_database_code               8000236