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_7135484
_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   geom
_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                 91.3310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.90380(10)
_cell_length_b                   12.78060(10)
_cell_length_c                   20.16090(10)
_cell_measurement_reflns_used    35589
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      76.6810
_cell_measurement_theta_min      3.3610
_cell_volume                     4354.40(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_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 2017/1 (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 1.000
_diffrn_measured_fraction_theta_max 0.977
_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   -106.00 -36.00   0.50    0.05    -- -103.74 125.00-150.00  140
  2  \w    -62.00 -37.00   0.50    0.05    -- -103.74  57.00-120.00   50
  3  \w    -62.00 -33.00   0.50    0.05    -- -103.74  57.00 120.00   58
  4  \w    -12.00  13.00   0.50    0.05    --  -48.32   9.00  38.00   50
  5  \w     29.00  65.00   0.50    0.05    --   48.32  77.00 150.00   72
  6  \w     30.00  58.00   0.50    0.05    --   48.32  77.00 120.00   56
  7  \w     38.00  64.00   0.50    0.05    --   48.32  57.00 120.00   52
  8  \w     41.00 115.00   0.50    0.05    --   48.32  38.00 150.00  148
  9  \w     28.00  75.00   0.50    0.05    --   48.32  77.00  90.00   94
 10  \w     39.00  89.00   0.50    0.05    --   48.32  57.00  60.00  100
 11  \w     44.00  72.00   0.50    0.05    --   48.32  38.00 120.00   56
 12  \w     47.00  94.00   0.50    0.05    --   48.32  19.00 120.00   94
 13  \w     62.00  88.00   0.50    0.05    --   48.32   9.00  38.00   52
 14  \w     28.00  78.00   0.50    0.05    --   48.32  77.00-150.00  100
 15  \w     31.00  98.00   0.50    0.05    --   48.32  77.00-180.00  134
 16  \w     83.00 110.00   0.50    0.05    --  103.74  77.00  60.00   54
 17  \w     83.00 109.00   0.50    0.05    --  103.74  77.00  90.00   52
 18  \w     83.00 109.00   0.50    0.05    --  103.74  77.00 120.00   52
 19  \w     92.00 119.00   0.50    0.05    --  103.74  57.00  60.00   54
 20  \w     83.00 110.00   0.50    0.05    --  103.74  77.00  30.00   54
 21  \w    136.00 161.00   0.50    0.05    --  103.74   9.00  38.00   50
 22  \w     91.00 117.00   0.50    0.05    --  103.74  57.00-150.00   52
 23  \w     83.00 110.00   0.50    0.05    --  103.74  77.00-150.00   54
 24  \w     83.00 109.00   0.50    0.05    --  103.74  77.00-180.00   52
 25  \w    -21.00  18.00   0.50    0.05    --   48.32  -9.00-135.00   78
 26  \w     35.00  69.00   0.50    0.05    --  103.74 -57.00-180.00   68
 27  \w     34.00 106.00   0.50    0.05    --  103.74 -99.00 120.00  144
 28  \w     77.00 103.00   0.50    0.05    --  103.74 -99.00 150.00   52
 29  \w     34.00  70.00   0.50    0.05    --  103.74 -99.00 150.00   72
 30  \w     19.00  91.00   0.50    0.05    --   48.32-125.00 150.00  144
 31  \w     45.00  70.00   0.50    0.05    --  103.74 -99.00 -60.00   50
 32  \w     35.00 105.00   0.50    0.05    --  103.74 -99.00-180.00  140
 33  \w    -86.00 -59.00   0.50    0.05    --  -48.32  -9.00-135.00   54
 34  \w   -109.00 -82.00   0.50    0.05    -- -103.74 -80.00-167.77   54
 35  \w   -108.00 -83.00   0.50    0.05    -- -103.74 -79.00-129.91   50
 36  \w   -173.00-130.00   0.50    0.05    -- -103.74 -79.00-129.91   86
 37  \w   -172.00-146.00   0.50    0.05    -- -103.74 -80.00-167.77   52
 38  \w   -107.00 -82.00   0.50    0.05    -- -103.74 -79.00  68.65   50
 39  \w   -107.00 -82.00   0.50    0.05    -- -103.74 -79.00 113.29   50
 40  \w   -108.00 -83.00   0.50    0.05    -- -103.74 -78.00 173.49   50
 41  \w   -107.00 -82.00   0.50    0.05    -- -103.74 -80.00 164.34   50
 42  \w   -108.00 -83.00   0.50    0.05    -- -103.74 -78.00 158.25   50
 43  \w   -108.00 -83.00   0.50    0.05    -- -103.74 -77.00  90.00   50
 44  \w   -109.00 -84.00   0.50    0.05    -- -103.74 -77.00 150.00   50
 45  \w   -174.00-116.00   0.50    0.05    -- -103.74 -77.00  90.00  116
 46  \w   -171.00-123.00   0.50    0.05    -- -103.74 -77.00-120.00   96
 47  \w   -109.00 -83.00   0.50    0.05    -- -103.74 -77.00-180.00   52
 48  \w   -110.00 -85.00   0.50    0.05    -- -103.74 -71.00-171.96   50
 49  \w   -108.00 -83.00   0.50    0.05    -- -103.74 -77.00-150.00   50
 50  \w   -109.00 -83.00   0.50    0.05    -- -103.74 -77.00-141.34   52
 51  \w   -111.00 -86.00   0.50    0.05    -- -103.74 -77.00-120.00   50
 52  \w   -112.00 -86.00   0.50    0.05    -- -103.74 -69.00 111.62   52
 53  \w   -112.00 -87.00   0.50    0.05    -- -103.74 -68.00 143.34   50
 54  \w   -112.00 -86.00   0.50    0.05    -- -103.74 -69.00 179.27   52
 55  \w   -114.00 -87.00   0.50    0.05    -- -103.74 -67.00 163.69   54
 56  \w   -147.00-122.00   0.50    0.05    -- -103.74 -69.00 179.27   50
 57  \w   -173.00-147.00   0.50    0.05    -- -103.74 -69.00 111.62   52
 58  \w   -113.00 -88.00   0.50    0.05    -- -103.74 -65.00  87.56   50
 59  \w   -115.00 -88.00   0.50    0.05    -- -103.74 -66.00  80.44   54
 60  \w   -115.00 -89.00   0.50    0.05    -- -103.74 -63.00  79.95   52
 61  \w   -113.00 -88.00   0.50    0.05    -- -103.74 -64.00  90.73   50
 62  \w   -119.00 -92.00   0.50    0.05    -- -103.74 -62.00 152.62   54
 63  \w   -114.00 -89.00   0.50    0.05    -- -103.74 -62.00 122.89   50
 64  \w   -116.00 -89.00   0.50    0.05    -- -103.74 -61.00 116.45   54
 65  \w   -116.00 -87.00   0.50    0.05    -- -103.74 -67.00-166.61   58
 66  \w   -116.00 -88.00   0.50    0.05    -- -103.74 -64.00-175.33   56
 67  \w   -122.00 -90.00   0.50    0.05    -- -103.74 -58.00-166.88   64
 68  \w   -118.00 -91.00   0.50    0.05    -- -103.74 -57.00-150.00   54
 69  \w   -168.00-119.00   0.50    0.05    -- -103.74 -64.00-175.33   98
 70  \w   -116.00 -91.00   0.50    0.05    -- -103.74 -58.00  96.59   50
 71  \w   -118.00 -93.00   0.50    0.05    -- -103.74 -56.00 105.30   50
 72  \w   -164.00 -95.00   0.50    0.05    -- -103.74 -48.00 114.56  138
 73  \w   -171.00 -95.00   0.50    0.05    -- -103.74 -48.00 146.83  152
 74  \w   -173.00 -94.00   0.50    0.05    -- -103.74 -49.00 160.16  158
 75  \w   -173.00 -94.00   0.50    0.05    -- -103.74 -47.00 132.82  158
 76  \w   -124.00 -94.00   0.50    0.05    -- -103.74 -47.00  55.51   60
 77  \w   -137.00 -96.00   0.50    0.05    -- -103.74  -9.00-135.00   82
;
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42035
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.920
_diffrn_reflns_theta_min         3.452
_exptl_absorpt_coefficient_mu    16.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33168
_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          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 3622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0543P)^2^+14.2184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.912
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                8367
_reflns_number_total             8460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06965c2.cif
_cod_data_source_block           r-ag8
_cod_database_code               7135484
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.443
_shelx_estimated_absorpt_t_min   0.034
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C00R) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01A) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C00V) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C017) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C014) \\sim Ueq,
Uanis(C015) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Ternary CH refined with riding coordinates:
 C00B(H00C), C00G(H00K), C00M(H00Z), C00N(H00), C00R(H4), C00V(H7), C00Y(H8),
 C016(H016)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00D,H00E), C00D(H00F,H00G), C00L(H00X,H00Y), C00Q(H2,
 HB), C00Z(H3,HG), C014(H01D,H01E), C015(H01F,H01G), C017(H01H,H01I), C018(H01K,
 H01J), C019(H01L,H01M), C01B(H01Q,H01R)
2.c Idealised Me refined as rotating group:
 C00E(H00H,H00J,H00I), C00H(H00L,H00M,H00N), C00I(H00O,H00P,H00Q), C00J(H00T,
 H00R,H00S), C00K(H00U,H00V,H00W), C00P(H1,H,HA), C00T(H5,HC,HD), C00U(H6,HE,
 HF), C011(H01A,H01B,H01C), C01A(H01N,H01O,H01P), C1(H1A,H1B,H1C), C2(H2C,H2A,
 H2B)
;
_shelx_res_checksum              19616
_shelx_hkl_checksum              14825
_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
;