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_1574000
_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_sum            'C45 H58 Ag6 F9 N4 O7 S3'
_chemical_formula_weight         1681.35
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.337(5)
_cell_length_b                   24.666(5)
_cell_length_c                   19.661(4)
_cell_measurement_reflns_used    11276
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.2
_cell_volume                     11549(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Huber Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92731
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.905
_diffrn_reflns_theta_min         1.171
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    2.101
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_description       block
_exptl_crystal_F_000             6584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         17230
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+37.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15457
_reflns_number_total             17230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08408j2.cif
_cod_data_source_block           Ag12-bpa
_cod_depositor_comments
'Adding full bibliography for 1573999--1574002.cif.'
_cod_original_cell_volume        11549(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574000
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              48877