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_1576762
_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         'C66 H78 Ag12 F18 N6 O12 S6'
_chemical_formula_sum            'C66 H78 Ag12 F18 N6 O12 S6'
_chemical_formula_weight         2976.14
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_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            1
_cell_length_a                   16.9722(2)
_cell_length_b                   16.9722(2)
_cell_length_c                   11.2473(2)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.4370
_cell_measurement_theta_min      4.9090
_cell_volume                     2805.79(7)
_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 0.997
_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     29.00  83.00   0.60    1.23    --   45.50  23.00  46.00   90
  2  \w     60.00  99.60   0.60    4.00    --  100.10  23.00  46.00   66
  3  \w     -8.00 102.40   0.60    1.23    --   45.50  38.00 120.00  184
  4  \w      9.00  64.20   0.60    1.23    --   45.50  57.00-150.00   92
  5  \w     76.00 100.60   0.60    1.23    --   45.50  57.00-150.00   41
  6  \w     11.00  86.00   0.60    4.00    --  100.10 -82.00-180.00  125
  7  \w     12.00  39.00   0.60    4.00    --  100.10 -77.00  60.00   45
  8  \w     72.00 135.00   0.60    4.00    --  100.10 -77.00  60.00  105
  9  \w     60.00 188.40   0.60    4.00    --  100.10  61.00   0.00  214
 10  \w    113.00 172.40   0.60    4.00    --  100.10  61.00-180.00   99
 11  \w    102.00 141.00   0.60    4.00    --  100.10 -82.00-180.00   65
 12  \w    114.00 139.20   0.60    4.00    --  100.10 -61.00   0.00   42
 13  \w     43.00  76.60   0.60    4.00    --  100.10 -61.00   0.00   56
;
_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      0.0445862000
_diffrn_orient_matrix_UB_12      -0.0568425000
_diffrn_orient_matrix_UB_13      0.0331422000
_diffrn_orient_matrix_UB_21      -0.0906534000
_diffrn_orient_matrix_UB_22      -0.0880109000
_diffrn_orient_matrix_UB_23      -0.0237797000
_diffrn_orient_matrix_UB_31      0.0278122000
_diffrn_orient_matrix_UB_32      0.0015745000
_diffrn_orient_matrix_UB_33      -0.1308204000
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12663
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.599
_diffrn_reflns_theta_min         3.930
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.100
_exptl_absorpt_correction_T_max  0.679
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.156
_refine_diff_density_max         2.220
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0901P)^2^+0.7984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3548
_reflns_number_total             3629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04708k2.cif
_cod_data_source_block           Ag12-bpy
_cod_original_cell_volume        2805.79(8)
_cod_database_code               1576762
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C66H78Ag12F18N6O12S6
_shelx_estimated_absorpt_t_max   0.165
_shelx_estimated_absorpt_t_min   0.072
_reflns_odcompleteness_completeness 94.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6146(16)
 0.3854(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1-F6 \\sim C1A-F6A
 with sigma of 0.02
 F3-F4 \\sim F3A-F4A
 with sigma of 0.04
 C8-F3 \\sim C8-F3A
 with sigma of 0.04
 C1-F3 \\sim C1A-F3A
 with sigma of 0.02
 C8-F6 \\sim C8-F6A
 with sigma of 0.04
 C8-C1 \\sim C8-C1A
 with sigma of 0.02
 C1-F4 \\sim C1A-F4A
 with sigma of 0.02
 C8-F4 \\sim C8-F4A
 with sigma of 0.04
 F3-F6 \\sim F3A-F6A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C5A-C11A \\sim C5B-C11B
 with sigma of 0.04
 Ag2-N9A \\sim Ag2-N9B
 with sigma of 0.02
 N9A-C5A \\sim N9B-C5B
 with sigma of 0.02
 N9A-C18A \\sim N9B-C18B
 with sigma of 0.04
 C7A-C11A \\sim C7B-C11B
 with sigma of 0.04
 N9A-C11A \\sim N9B-C11B
 with sigma of 0.02
 C5A-C14A \\sim C5B-C14B
 with sigma of 0.02
 N9A-C14A \\sim N9B-C14B
 with sigma of 0.04
 C14A-C7A \\sim C14B-C7B
 with sigma of 0.02
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C7A-C18A \\sim C7B-C18B
 with sigma of 0.02
 C14A-C18A \\sim C14B-C18B
 with sigma of 0.04
 C18A-C11A \\sim C18B-C11B
 with sigma of 0.02
 Ag2-C5A \\sim Ag2-C5B
 with sigma of 0.04
 Ag2-C11A \\sim Ag2-C11B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
N9A \\sim C5A \\sim C14A \\sim C7A \\sim C18A \\sim C11A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim F3 \\sim F4 \\sim F6 \\sim C1A \\sim F3A \\sim F6A \\sim F4A \\sim C8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
N9A \\sim C5A \\sim C14A \\sim C7A \\sim C18A \\sim C11A \\sim C18B \\sim C7B
\\sim C14B \\sim C5B \\sim N9B \\sim C11B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(C1A)=Sof(F3A)=Sof(F6A)=Sof(F4A)=1-FVAR(1)
 Sof(C1)=Sof(F3)=Sof(F4)=Sof(F6)=FVAR(1)
 Sof(N9B)=Sof(C5B)=Sof(H5B)=Sof(C14B)=Sof(C7B)=Sof(H7B)=Sof(C18B)=Sof(H18B)=
 Sof(C11B)=Sof(H11B)=1-FVAR(2)
 Sof(N9A)=Sof(C5A)=Sof(H5A)=Sof(C14A)=Sof(C7A)=Sof(H7A)=Sof(C18A)=Sof(H18A)=
 Sof(C11A)=Sof(H11A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C7A(H7A), C18A(H18A), C11A(H11A), C5B(H5B), C7B(H7B), C18B(H18B),
 C11B(H11B)
6.b Fitted hexagon refined as free rotating group:
 N9A(C5A,C14A,C7A,C18A,C11A), N9B(C5B,C14B,C7B,C18B,C11B)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_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 2.362
_oxdiff_exptl_absorpt_empirical_full_min 0.428