Exploring the origin of chirality in Ag<sub>8</sub> clusters based on modular disassembly.
Hao, Jingbin; Wu, Shenao; Cao, Jiayun; Li, Qinzhen; Chai, Jinsong; Gao, Guiqi; Xiong, Lin; Yang, Sha; Zhu, Manzhou; Chemical communications (Cambridge, England) 62 (2026) 2572–2575; doi:10.1039/d5cc06965c

data_7135483
_publ_section_title
;
 Exploring the origin of chirality in Ag<sub>8</sub> clusters based on
 modular disassembly.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2572
_journal_page_last               2575
_journal_paper_doi               10.1039/d5cc06965c
_journal_volume                  62
_journal_year                    2026
_chemical_absolute_configuration rm
_chemical_formula_moiety         '2(C40 H68 Ag4 S4)'
_chemical_formula_sum            'C80 H136 Ag8 S8'
_chemical_formula_weight         2217.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9196(2)
_cell_length_b                   12.7575(2)
_cell_length_c                   20.1848(3)
_cell_measurement_reflns_used    26900
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      76.4580
_cell_measurement_theta_min      3.3510
_cell_volume                     4355.82(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -82.00 -42.00   0.50    0.05    --  -48.07 -19.00 -30.00   80
  2  \w    -93.00 -41.00   0.50    0.05    --  -48.07 -38.00 -30.00  104
  3  \w   -109.00 -80.00   0.50    0.05    --  -48.07 -14.00  64.00   58
  4  \w    -66.00 -41.00   0.50    0.05    --  -48.07 -14.00  64.00   50
  5  \w    -73.00 -47.00   0.50    0.09    -- -103.74  77.00  60.00   52
  6  \w     -6.00  20.00   0.50    0.05    --  -48.07  14.00-124.00   52
  7  \w     30.00 101.00   0.50    0.05    --   48.07  77.00   0.00  142
  8  \w     56.00  83.00   0.50    0.05    --   48.07  77.00  30.00   54
  9  \w     29.00  54.00   0.50    0.05    --   48.07  77.00 -30.00   50
 10  \w     38.00 100.00   0.50    0.05    --   48.07  57.00   0.00  124
 11  \w     37.00  97.00   0.50    0.05    --   48.07  57.00 -60.00  120
 12  \w     29.00  60.00   0.50    0.05    --   48.07  77.00 -60.00   62
 13  \w     28.00  74.00   0.50    0.05    --   48.07  77.00 -90.00   92
 14  \w     67.00 115.00   0.50    0.05    --   48.07  14.00-124.00   96
 15  \w    101.00 137.00   0.50    0.09    --  103.74  14.00-124.00   72
 16  \w    151.00 176.00   0.50    0.09    --  103.74  77.00 -90.00   50
 17  \w     86.00 171.00   0.50    0.09    --  103.74  77.00   0.00  170
 18  \w     84.00 109.00   0.50    0.09    --  103.74  77.00 -30.00   50
 19  \w     85.00 112.00   0.50    0.09    --  103.74  77.00 -60.00   54
 20  \w     91.00 117.00   0.50    0.09    --  103.74  57.00 -60.00   52
 21  \w     83.00 110.00   0.50    0.09    --  103.74  77.00 -90.00   54
 22  \w     95.00 173.00   0.50    0.09    --  103.74  57.00 -90.00  156
 23  \w     99.00 124.00   0.50    0.09    --  103.74  57.00  30.00   50
 24  \w     20.00  70.00   0.50    0.05    --   48.07-125.00-180.00  100
 25  \w     35.00 105.00   0.50    0.09    --  103.74 -99.00 -90.00  140
 26  \w     34.00  71.00   0.50    0.09    --  103.74 -99.00 -60.00   74
 27  \w     74.00 104.00   0.50    0.09    --  103.74 -99.00 -60.00   60
 28  \w     64.00 103.00   0.50    0.09    --  103.74-125.00  30.00   78
 29  \w     19.00  92.00   0.50    0.05    --   48.07-125.00 -30.00  146
 30  \w     63.00  89.00   0.50    0.09    --  103.74 -99.00-180.00   52
 31  \w     37.00  62.00   0.50    0.09    --  103.74 -99.00-180.00   50
 32  \w     34.00 106.00   0.50    0.09    --  103.74 -99.00-150.00  144
 33  \w     33.00  68.00   0.50    0.09    --  103.74 -57.00 -60.00   70
 34  \w     40.00  67.00   0.50    0.09    --  103.74 -57.00 -90.00   54
 35  \w    -22.00  26.00   0.50    0.05    --   48.07 -14.00  64.00   96
 36  \w   -109.00 -82.00   0.50    0.09    -- -103.74 -79.00  28.21   54
 37  \w   -109.00 -84.00   0.50    0.09    -- -103.74 -77.00  30.00   50
 38  \w   -118.00 -84.00   0.50    0.09    -- -103.74 -77.00  22.17   68
 39  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -77.00   0.00   50
 40  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -77.00  60.00   50
 41  \w   -173.00-147.00   0.50    0.09    -- -103.74 -77.00  60.00   52
 42  \w   -172.00-146.00   0.50    0.09    -- -103.74 -77.00   0.00   52
 43  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -77.00 -60.00   50
 44  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -77.00 -37.59   50
 45  \w   -109.00 -84.00   0.50    0.09    -- -103.74 -75.00 -30.24   50
 46  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -68.00 -59.44   50
 47  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -76.00 -71.03   50
 48  \w   -108.00 -83.00   0.50    0.09    -- -103.74 -77.00 -90.00   50
 49  \w   -173.00 -88.00   0.50    0.09    -- -103.74 -67.00 -91.85  170
 50  \w   -163.00-137.00   0.50    0.09    -- -103.74 -68.00 -59.44   52
 51  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -66.00 -20.26   50
 52  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -67.00  -3.17   50
 53  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -67.00   2.26   50
 54  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -68.00  60.10   50
 55  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -66.00  37.79   50
 56  \w   -121.00 -87.00   0.50    0.09    -- -103.74 -66.00  30.14   68
 57  \w   -171.00-129.00   0.50    0.09    -- -103.74 -66.00  30.14   84
 58  \w   -173.00-147.00   0.50    0.09    -- -103.74 -65.00 -27.81   52
 59  \w   -118.00 -89.00   0.50    0.09    -- -103.74 -64.00 -68.31   58
 60  \w   -112.00 -87.00   0.50    0.09    -- -103.74 -66.00 -87.83   50
 61  \w   -119.00 -88.00   0.50    0.09    -- -103.74 -65.00 -27.81   62
 62  \w   -132.00 -89.00   0.50    0.09    -- -103.74 -63.00 -38.66   86
 63  \w   -114.00 -88.00   0.50    0.09    -- -103.74 -64.00  31.32   52
 64  \w   -115.00 -90.00   0.50    0.09    -- -103.74 -63.00  19.02   50
 65  \w   -174.00 -92.00   0.50    0.09    -- -103.74 -60.00 -14.03  164
 66  \w   -171.00-145.00   0.50    0.09    -- -103.74 -63.00 -38.66   52
 67  \w   -150.00-125.00   0.50    0.09    -- -103.74 -61.00 -86.87   50
 68  \w   -115.00 -89.00   0.50    0.09    -- -103.74 -61.00 -86.87   52
 69  \w   -115.00 -90.00   0.50    0.09    -- -103.74 -58.00 -56.35   50
 70  \w   -116.00 -91.00   0.50    0.09    -- -103.74 -57.00 -60.00   50
 71  \w   -130.00 -92.00   0.50    0.09    -- -103.74 -54.00 -70.24   76
 72  \w   -168.00-138.00   0.50    0.09    -- -103.74 -54.00 -70.24   60
 73  \w   -174.00 -93.00   0.50    0.09    -- -103.74 -54.00  12.47  162
 74  \w   -149.00 -93.00   0.50    0.09    -- -103.74 -51.00 -10.38  112
 75  \w   -139.00 -93.00   0.50    0.09    -- -103.74 -51.00  44.58   92
 76  \w   -119.00 -93.00   0.50    0.09    -- -103.74 -51.00  36.00   52
 77  \w   -120.00 -95.00   0.50    0.09    -- -103.74 -47.00  44.89   50
 78  \w   -135.00 -98.00   0.50    0.09    -- -103.74 -14.00  64.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42202
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.700
_diffrn_reflns_theta_min         3.371
_exptl_absorpt_coefficient_mu    16.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.966
_refine_diff_density_min         -1.696
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Flack x determined using 3092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                7773
_reflns_number_total             8370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06965c2.cif
_cod_data_source_block           Ag8-1
_cod_database_code               7135483
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.564
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C019) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00V) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
2.a Riding coordinates:
 C011(H01D,H01E,H01F)
2.b Ternary CH refined with riding coordinates:
 C00C(H00E), C00D(H00F), C00H(H00O), C00I(H00P), C00M(H2), C00X(H6), C00Z(H7),
 C013(H013)
2.c Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00G(H00M,H00N), C00J(H00Q,H00R), C13(H13A,
 H13B), C00Q(H00Y,H), C00R(H00Z,HA), C00W(H5,HJ), C012(H01G,H01H), C014(H01I,
 H01J), C017(H01K,H01L), C019(H01M,H01N)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C00E(H00G,H00H,H00I), C00F(H00J,H00K,H00L), C00L(H00S,H00T,
 H00U), C15(H15A,H15B,H15C), C00P(H00V,H00W,H00X), C00S(H00,HB,HC), C00T(H1,HD,
 HE), C00U(H3,HF,HG), C00V(H4,HH,HI), C010(H01A,H01B,H01C)
;
_shelx_res_checksum              78581
_shelx_hkl_checksum              47433
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;