Unlocking spontaneous chiral resolution in silver clusters through steric and anionic control.
Liu, Jin; Nan, Zi-Ang; Li, Qing; Shen, Chuan-Qi; Wang, Zuo-Bei; Lin, Fu-Lin; Chen, Ting; Liu, Lu-Yao; Xie, Zhuo-Zhou; Zhuo, Zhu; Wang, Wei; Huang, You-Gui; Chemical science 17 (2026) 4948–4954; doi:10.1039/d5sc08561f

data_1576523
_publ_section_title
;
 Unlocking spontaneous chiral resolution in silver clusters through steric
 and anionic control.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4948
_journal_page_last               4954
_journal_paper_doi               10.1039/d5sc08561f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C72 H54 Ag3 N14, 3(H2 O), 3(C H3 O3 S)'
_chemical_formula_sum            'C75 H69 Ag3 N14 O12 S3'
_chemical_formula_weight         1778.23
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.7824(5)
_cell_length_b                   17.7824(5)
_cell_length_c                   46.121(2)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.29
_cell_volume                     12630.2(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            33332
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.574
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4197
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0811 after correction.
The Ratio of minimum to maximum transmission is 0.5629.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             5412
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+46.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5067
_reflns_number_total             6442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08561f2.cif
_cod_data_source_block           xaxa
_cod_depositor_comments
'Adding full bibliography for 1576523--1576527.cif.'
_cod_original_cell_volume        12630.3(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1576523
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C2-S6
 1.82 with sigma of 0.02
 C1-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C2-O7
 2.58 with sigma of 0.02
 C1-O2
 2.56 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 O7-O9
 2.426 with sigma of 0.02
 O1-O3
 2.426 with sigma of 0.02
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C1-O1 \\sim C1-O2 \\sim C1-O3
 with sigma of 0.04
 C2-O7 \\sim C2-O8 \\sim C2-O9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1 \\sim C1 \\sim O2 \\sim O1 \\sim O3: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
O7 \\sim C2 \\sim S6 \\sim O8 \\sim O9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(S1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) S6(0.5) O7(0.5) O8(0.5) O9(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) S1(0.5) O1(0.5) O2(0.5) O3(0.5)
5.a Free rotating group:
 O00C(H00E,H00F)
5.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00I(H00C,H00D)
5.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), C00J(H00J), C00K(H00K), C00N(H00N), C00O(H00O),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Z(H00Z)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24414
_shelx_fab_checksum              66840
_olex2_submission_special_instructions 'No special instructions were received'