Heavily doped Au25-xAgx(SC6H11)18(-) nanoclusters: silver goes from the core to the surface.
Li, Qi; Wang, Shuxin; Kirschbaum, Kristin; Lambright, Kelly J.; Das, Anindita; Jin, Rongchao; Chemical communications (Cambridge, England) 52 (2016) 5194–5197; doi:10.1039/c6cc01243d

data_7118873
_publ_section_title
;
 Heavily doped Au25-xAgx(SC6H11)18(-) nanoclusters: silver goes from the
 core to the surface.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5194
_journal_page_last               5197
_journal_paper_doi               10.1039/c6cc01243d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'Ag19.40 Au5.60 S18 C108 H198; N C32 H68'
_chemical_formula_sum            'C140 H266 Ag19.4 Au5.6 N S18'
_chemical_formula_weight         5736.29
_chemical_name_systematic        Au25-xAgx(SC6H11)18-
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_audit_update_record
;
2016-02-10 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.911(4)
_cell_angle_beta                 89.317(4)
_cell_angle_gamma                86.562(4)
_cell_formula_units_Z            4
_cell_length_a                   17.0545(11)
_cell_length_b                   29.3289(19)
_cell_length_c                   35.668(2)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      2.8
_cell_volume                     17762.8(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1261
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_number            53704
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         2.816
_exptl_absorpt_coefficient_mu    27.431
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       'parallel pipet'
_exptl_crystal_F_000             11021
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.072
_platon_squeeze_details
;
;
_refine_diff_density_max         11.401
_refine_diff_density_min         -4.571
_refine_diff_density_rms         0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1850
_refine_ls_number_reflns         53704
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1946P)^2^+296.9710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34471
_reflns_number_total             53704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc01243d2.cif
_cod_data_source_block           B_0m-sr
_cod_depositor_comments
;Adding full bibliography for 7118873.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        17763(2)
_cod_original_formula_sum        'C140 H266 Ag19.40 Au5.60 N S18'
_cod_database_code               7118873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.05
_shelx_estimated_absorpt_t_max   0.22