X-Ray crystal structure, and optical and electrochemical properties of the Au15Ag3(SC6H11)14 nanocluster with a core-shell structure.
Xiang, Ji; Li, Peng; Song, Yongbo; Liu, Xia; Chong, Hanbao; Jin, Shan; Pei, Yong; Yuan, Xiaoyou; Zhu, Manzhou; Nanoscale 7 (2015) 18278–18283; doi:10.1039/c5nr05131b

data_1540380
_publ_section_title
;
 X-Ray crystal structure, and optical and electrochemical properties of
 the Au15Ag3(SC6H11)14 nanocluster with a core-shell structure.
;
_journal_issue                   43
_journal_name_full               Nanoscale
_journal_page_first              18278
_journal_page_last               18283
_journal_paper_doi               10.1039/c5nr05131b
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C84 H153 Ag3 Au15 O2 S14'
_chemical_formula_weight         4922.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.4780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.9951(16)
_cell_length_b                   18.5586(12)
_cell_length_c                   51.826(5)
_cell_measurement_temperature    296(2)
_cell_volume                     24040(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            168980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.786
_exptl_absorpt_coefficient_mu    18.980
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.720
_exptl_crystal_description       block
_exptl_crystal_F_000             17784
_platon_squeeze_details
;
;
_refine_diff_density_max         7.685
_refine_diff_density_min         -5.521
_refine_diff_density_rms         0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         21138
_refine_ls_number_restraints     1281
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1948
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+14632.7539P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2715
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14004
_reflns_number_total             21138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nr05131b2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 1540380.cif.'
_cod_database_code               1540380