Linker driven site-specific catalysis in atomically precise silver cluster assemblies.
Chandrashekar, Priyanka; Karmakar, Arun; Aparna, Ravari Kandy; Singh, Laddi; Mondal, Pradip Kumar; Kundu, Subrata; Bhattacharyya, Kalishankar; Mandal, Sukhendu; Chemical science 16 (2025) 5726–5734; doi:10.1039/d4sc08408j

data_1573999
_publ_section_title
;
 Linker driven site-specific catalysis in atomically precise silver
 cluster assemblies.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              5726
_journal_page_last               5734
_journal_paper_doi               10.1039/d4sc08408j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C10 H13 Ag2 F3 N O2 S, 1.25[H2O]'
_chemical_formula_sum            'C10 H15.5 Ag2 F3 N O3.25 S'
_chemical_formula_weight         506.53
_space_group_crystal_system      cubic
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-08
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   20.9199(3)
_cell_length_b                   20.9199(3)
_cell_length_c                   20.9199(3)
_cell_measurement_reflns_used    62054
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.964
_cell_measurement_theta_min      5.806
_cell_volume                     9155.4(2)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C14'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62054
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.754
_exptl_absorpt_coefficient_mu    2.741
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_description       block
_exptl_crystal_F_000             5892
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.535
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0226P)^2^+44.1180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3264
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08408j2.cif
_cod_data_source_block           128_a
_cod_depositor_comments
'Adding full bibliography for 1573999--1574002.cif.'
_cod_original_cell_volume        9155.4(4)
_cod_original_sg_symbol_H-M      'P n -3'
_cod_original_formula_sum        'C10 H15.50 Ag2 F3 N O3.25 S'
_cod_database_code               1573999
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 298 electrons were 
found in a volume of 1048\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
7.5[H2O] per formula unit 
which account for 75 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5040
_shelx_fab_checksum              24896
_olex2_submission_special_instructions 'No special instructions were received'