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_1576760
_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         'C60 H76 Ag12 F18 N6 O12 S8, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H82 Ag12 F18 N8 O12 S8'
_chemical_formula_weight         3048.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2025-09-30 deposited with the CCDC.	2026-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7360(2)
_cell_length_b                   19.2691(2)
_cell_length_c                   21.2711(2)
_cell_measurement_reflns_used    14126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9720
_cell_measurement_theta_min      4.5900
_cell_volume                     9292.37(15)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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     -6.00  42.00   0.50    1.29    --   38.20  77.00  60.00   96
  2  \w     35.00  62.00   0.50    1.29    --   38.20  57.00 -30.00   54
  3  \w    -51.00  66.00   0.50    1.29    --   38.20 -57.00 150.00  234
  4  \w     45.00 127.00   0.50    1.29    --   38.20  77.00  60.00  164
  5  \w     -1.00  31.00   0.50    1.29    --   38.20  57.00 -30.00   64
  6  \w      3.00 128.00   0.50    5.17    --   92.60 -63.00 -30.00  250
  7  \w      3.00 121.00   0.50    5.17    --   92.60 -82.00 -30.00  236
  8  \w     95.00 120.00   0.50    5.17    --   92.60 -25.00-150.00   50
  9  \w     54.00 127.00   0.50    5.17    --   92.60 -63.00 120.00  146
 10  \w     42.00 137.00   0.50    5.17    --   92.60 -77.00 120.00  190
 11  \w      3.00  29.00   0.50    5.17    --   92.60 -77.00 120.00   52
 12  \w     65.00 133.00   0.50    5.17    --   92.60  82.00 -90.00  136
 13  \w      9.00  37.00   0.50    5.17    --   92.60 -63.00 120.00   56
 14  \w     50.00  81.00   0.50    5.17    --   92.60 -25.00-150.00   62
 15  \w     92.00 117.00   0.50    5.17    --   92.60  63.00   0.00   50
 16  \w     18.00  44.00   0.50    5.17    --   92.60 -25.00-150.00   52
;
_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      -0.0237958000
_diffrn_orient_matrix_UB_12      0.0734228000
_diffrn_orient_matrix_UB_13      0.0112135000
_diffrn_orient_matrix_UB_21      0.0537999000
_diffrn_orient_matrix_UB_22      0.0149032000
_diffrn_orient_matrix_UB_23      0.0465144000
_diffrn_orient_matrix_UB_31      0.0341090000
_diffrn_orient_matrix_UB_32      0.0278259000
_diffrn_orient_matrix_UB_33      -0.0546128000
_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  0.1121
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18692
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.207
_diffrn_reflns_theta_max         65.207
_diffrn_reflns_theta_min         4.589
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.296
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.026
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.953
_refine_diff_density_min         -2.619
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7784
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.1019
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7053
_reflns_number_total             7784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04708k2.cif
_cod_data_source_block           Ag12-Py2S
_cod_database_code               1576760
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ag12C62F18N10O12S8
_cell_oxdiff_angle_alpha         89.967(2)
_cell_oxdiff_angle_beta          94.332(2)
_cell_oxdiff_angle_gamma         90.042(2)
_cell_oxdiff_length_a            22.7197(6)
_cell_oxdiff_length_b            19.2762(5)
_cell_oxdiff_length_c            21.2786(6)
_cell_oxdiff_measurement_reflns_used 14123
_cell_oxdiff_volume              9292.4(4)
_shelx_estimated_absorpt_t_max   0.135
_shelx_estimated_absorpt_t_min   0.065
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C10(H10), C15(H15), C18(H18), C19(H19), C22(H22)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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 2.592
_oxdiff_exptl_absorpt_empirical_full_min 0.230