Alloying dichalcogenolate-protected Ag<sub>21</sub> eight-electron nanoclusters: a DFT investigation.
Gam, Franck; Chantrenne, Isaac; Kahlal, Samia; Chiu, Tzu-Hao; Liao, Jian-Hong; Liu, C. W.; Saillard, Jean-Yves; Nanoscale 14 (2021) 196–203; doi:10.1039/d1nr06019h

data_1565779
_publ_section_title
;
 Alloying dichalcogenolate-protected Ag<sub>21</sub> eight-electron
 nanoclusters: a DFT investigation.
;
_journal_issue                   1
_journal_name_full               Nanoscale
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1039/d1nr06019h
_journal_volume                  14
_journal_year                    2021
_chemical_formula_sum            'C81 H186 Ag20 O27 P12 Pt S24'
_chemical_formula_weight         5085.86
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-23 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_volume                     12341.1(14)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0660
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_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_min       -28
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_exptl_absorpt_correction_T_min  0.6136
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.020(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0604P)^2^+227.5328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1231
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_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                8763
_reflns_number_total             9188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr06019h3.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 1565779.cif.'
_cod_original_cell_volume        12341.2(19)
_cod_database_code               1565779
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.630
_shelx_res_checksum              64306
_shelx_fab_checksum              31247