Gold-Thiolate Ring as a Protecting Motif in the Au20(SR)16 Nanocluster and Implications.
Zeng, Chenjie; Liu, Chong; Chen, Yuxiang; Rosi, Nathaniel L.; Jin, Rongchao; Journal of the American Chemical Society 136 (2014) 11922–; doi:10.1021/ja506802n

data_4122425
_publ_section_title
;
 Gold-Thiolate Ring as a Protecting Motif in the Au20(SR)16 Nanocluster
 and Implications.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11922
_journal_paper_doi               10.1021/ja506802n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C160 H208 Au20 S16'
_chemical_formula_weight         6583.55
_chemical_name_common            Au20(SPhBu-t)16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_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                   27.6200(9)
_cell_length_b                   29.0891(8)
_cell_length_c                   27.3169(8)
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.058
_cell_measurement_theta_min      2.206
_cell_volume                     21947.5(11)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'APEX II CCD'
_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  0.2197
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            138466
_diffrn_reflns_theta_full        44.18
_diffrn_reflns_theta_max         44.18
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    26.099
_exptl_absorpt_correction_T_max  0.6234
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12016
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         16991
_refine_ls_number_restraints     1066
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+650.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                9638
_reflns_number_total             16991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja506802n_si_002.cif
_cod_data_source_block           lcau20_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122425.cif.
;
_cod_original_sg_symbol_H-M      P222(1)
_cod_database_code               4122425