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_1576524
_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         'C60 H66 Ag3 N14, 2(C H3 O3 S), C F3 O3 S'
_chemical_formula_sum            'C63 H72 Ag3 F3 N14 O9 S3'
_chemical_formula_weight         1646.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.418(3)
_cell_angle_beta                 97.720(3)
_cell_angle_gamma                112.870(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5048(15)
_cell_length_b                   15.8262(17)
_cell_length_c                   20.590(3)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.22
_cell_volume                     3793.1(8)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.144
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7991.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         17531
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1482P)^2^+3.5013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10551
_reflns_number_total             17531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08561f2.cif
_cod_data_source_block           mo_2ch3agna_0m
_cod_depositor_comments
'Adding full bibliography for 1576523--1576527.cif.'
_cod_original_cell_volume        3793.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576524
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.771
_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
2. Restrained distances
 C1-F1
 1.35 with sigma of 0.02
 C1-F5
 1.35 with sigma of 0.02
 C1-F2
 1.35 with sigma of 0.02
 C1-F6
 1.35 with sigma of 0.02
 C1-F3
 1.35 with sigma of 0.02
 C1-F4
 1.35 with sigma of 0.02
 F4-F5
 2.2 with sigma of 0.02
 F5-F6
 2.2 with sigma of 0.02
 F6-F4
 2.2 with sigma of 0.02
 F3-F1
 2.2 with sigma of 0.02
 F1-F2
 2.2 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 S2-O2 \\sim S2-O4 \\sim S2-O5
 with sigma of 0.02
 S2-F1 \\sim S2-F2 \\sim S2-F3 \\sim S2-F4 \\sim S2-F5 \\sim S2-F6
 with sigma of 0.02
 C1-O2 \\sim C1-O4 \\sim C1-O5
 with sigma of 0.02
3. Rigid bond restraints
 C1, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F5 \\sim F2 \\sim F6 \\sim C1 \\sim F4 \\sim F3: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim O5 \\sim O2 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O66 \\sim O67 \\sim S1 \\sim C63 \\sim O69: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,H33B),
 C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N6(H6), N9(H9), N11(H11), C2(H2A), C5(H5A), C12(H12),
 C17(H17), C27(H27), C32(H32), N37(H37), C38(H38), C43(H43), C44(H44), C49(H49),
  C54(H54), C59(H59)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              41752
_shelx_fab_checksum              31368
_olex2_submission_special_instructions 'No special instructions were received'