From chain to framework: atomically precise silver cluster-assembled architectures.
Liu, Xiaolin; Ki, Taeyoung; Yoo, Seungwoo; Deng, Guocheng; Bootharaju, Megalamane S.; Hyeon, Taeghwan; Nanoscale 18 (2026) 4111–4116; doi:10.1039/d5nr04708k

data_1576761
_publ_section_title
;
 From chain to framework: atomically precise silver cluster-assembled
 architectures.
;
_journal_issue                   8
_journal_name_full               Nanoscale
_journal_page_first              4111
_journal_page_last               4116
_journal_paper_doi               10.1039/d5nr04708k
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C75 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C75 H96 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         3102.37
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-09
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.7264(3)
_cell_length_b                   28.7264(3)
_cell_length_c                   22.2243(3)
_cell_measurement_reflns_used    30757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3940
_cell_measurement_theta_min      4.3430
_cell_volume                     15882.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     49.00  86.00   0.50    5.50    --   38.00 -82.00-120.00   74
  2  \w     81.00 113.00   0.50    5.50    --   38.00  82.00 120.00   64
  3  \w    -11.00  68.00   0.50    5.50    --   38.00  82.00-180.00  158
  4  \w      9.00  62.00   0.50    5.50    --   38.00  82.00  30.00  106
  5  \w     49.00 126.00   0.50    5.50    --   38.00 -38.00 -90.00  154
  6  \w    -48.00   8.00   0.50    5.50    --   38.00 -82.00-120.00  112
  7  \w      7.00  75.00   0.50    5.50    --   38.00  82.00 120.00  136
  8  \w     -8.00 112.00   0.50    5.50    --   38.00  82.00-120.00  240
  9  \w     84.00 126.00   0.50    5.50    --   38.00  82.00  30.00   84
 10  \w     -7.00 126.00   0.50    5.50    --   38.00  82.00 -60.00  266
 11  \w      6.00  32.00   0.50    5.50    --   38.00 -57.00  60.00   52
 12  \w      0.00  36.00   0.50    5.50    --   38.00 -38.00 -90.00   72
 13  \w     70.00  96.00   0.50   13.00    --  103.80 -82.00  60.00   52
 14  \w     39.00 100.00   0.50   13.00    --  103.80 -82.00-180.00  122
 15  \w    102.00 137.00   0.50   13.00    --  103.80  12.00 150.00   70
 16  \w     42.00 192.00   0.50   13.00    --  103.80  12.00   0.00  300
 17  \w     98.00 193.00   0.50   13.00    --  103.80  12.00 -90.00  190
 18  \w     14.00  91.00   0.50   13.00    --  103.80  12.00 150.00  154
 19  \w    125.00 151.00   0.50   13.00    --  103.80 -82.00  20.79   52
 20  \w     14.00  87.00   0.50   13.00    --  103.80  12.00 -90.00  146
 21  \w     14.00 142.00   0.50   13.00    --  103.80 -63.00-120.00  256
 22  \w     23.00 153.00   0.50   13.00    --  103.80 -82.00  90.00  260
 23  \w     73.00  99.00   0.50   13.00    --  103.80 -82.00  30.00   52
 24  \w     88.00 114.00   0.50   13.00    --  103.80 -82.00-120.00   52
 25  \w    120.00 146.00   0.50   13.00    --  103.80 -63.00-180.00   52
 26  \w     14.00 137.00   0.50   13.00    --  103.80 -82.00 150.00  246
 27  \w     48.00 149.00   0.50   13.00    --  103.80 -82.00 -90.00  202
 28  \w     22.00 147.00   0.50   13.00    --  103.80 -63.00 -30.00  250
 29  \w    162.00 192.00   0.50   13.00    --  103.80  50.00-180.00   60
 30  \w     79.00 104.00   0.50   13.00    --  103.80 -82.00-150.00   50
 31  \w     53.00  79.00   0.50   13.00    --  103.80  50.00-180.00   52
 32  \w     15.00  70.00   0.50   13.00    --  103.80 -82.00-120.00  110
 33  \w     97.00 123.00   0.50   13.00    --  103.80 -82.00 -30.00   52
 34  \w     20.00 126.00   0.50   13.00    --  103.80 -82.00 120.00  212
 35  \w     73.00 108.00   0.50   13.00    --  103.80 -82.00 -60.00   70
 36  \w     73.00  98.00   0.50   13.00    --  103.80 -82.00   0.00   50
 37  \w     23.00  48.00   0.50   13.00    --  103.80 -82.00 -30.00   50
 38  \w     18.00  47.00   0.50   13.00    --  103.80 -63.00-180.00   58
 39  \w     74.00 100.00   0.50   13.00    --  103.80 -82.00  20.79   52
 40  \w     22.00  49.00   0.50   13.00    --  103.80 -82.00  20.79   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0016258000
_diffrn_orient_matrix_UB_12      0.0056455000
_diffrn_orient_matrix_UB_13      0.0690338000
_diffrn_orient_matrix_UB_21      -0.0221129000
_diffrn_orient_matrix_UB_22      0.0388564000
_diffrn_orient_matrix_UB_23      -0.0051062000
_diffrn_orient_matrix_UB_31      -0.0578315000
_diffrn_orient_matrix_UB_32      -0.0478580000
_diffrn_orient_matrix_UB_33      0.0039874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.754
_diffrn_reflns_theta_min         4.073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.216
_exptl_absorpt_correction_T_max  0.12161
_exptl_absorpt_correction_T_min  0.03393
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.946
_exptl_crystal_description       block
_exptl_crystal_F_000             9036
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.178
_exptl_crystal_size_rad          0.143
_refine_diff_density_max         4.353
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3402
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1234P)^2^+650.2789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3358
_reflns_number_total             3402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04708k2.cif
_cod_data_source_block           Ag12-tmdp
_cod_original_cell_volume        15882.6(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1576761
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C75H96Ag12F18N6O12S6
_shelx_estimated_absorpt_t_max   0.131
_shelx_estimated_absorpt_t_min   0.046
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9784(18)
 0.0216(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Others
 Sof(Ag3)=1-FVAR(1)
 Sof(Ag1)=FVAR(1)
 Fixed Sof: H9A(0.5) H9B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C13(H13), C7(H7), C11(H11)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.832
_oxdiff_exptl_absorpt_empirical_full_min 0.372