Unravelling the reactions between a hydride-protected Ag18 nanocluster and thiol by the crystallization of intermediates
Duary, Subrata; Mondal, Samapti; Manna, Souvik; CHOWDHURY, SOHAM; Pathak, Biswarup; Pradeep, T.; Nanoscale  (2026) –; doi:10.1039/D5NR04872A

data_1576818
_publ_section_title
;
 Unravelling the reactions between a hydride-protected Ag<sub>18</sub>
 nanocluster and thiol by the crystallization of intermediates.
;
_journal_issue                   15
_journal_name_full               Nanoscale
_journal_page_first              8361
_journal_page_last               8367
_journal_paper_doi               10.1039/d5nr04872a
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C61 H45 Ag F7 P3 S'
_chemical_formula_sum            'C61 H45 Ag F7 P3 S'
_chemical_formula_weight         1143.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-24 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.211(3)
_cell_angle_beta                 85.428(3)
_cell_angle_gamma                82.345(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5786(9)
_cell_length_b                   12.8514(10)
_cell_length_c                   16.1604(14)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.91
_cell_volume                     2578.9(4)
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9059
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0379P)^2^+4.5204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8271
_reflns_number_total             9059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr04872a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1576818--1576819.cif.'
_cod_database_code               1576818
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              735