Efficient synthesis of Au<sub>36</sub>(SR)<sub>24</sub> nanoclusters <i>via</i> the cluster-from-cluster approach.
Lin, Yan-Yan; Nan, Zi-Ang; Lei, Zhen; Wang, Quan-Ming; Nanoscale 17 (2025) 8724–8730; doi:10.1039/d5nr00203f

data_1574030
_publ_section_title
;
 Efficient synthesis of Au<sub>36</sub>(SR)<sub>24</sub> nanoclusters
 <i>via</i> the cluster-from-cluster approach.
;
_journal_issue                   14
_journal_name_full               Nanoscale
_journal_page_first              8724
_journal_page_last               8730
_journal_paper_doi               10.1039/d5nr00203f
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C168 H168 Au36 O24 S24'
_chemical_formula_sum            'C168 H168 Au36 O24 S24'
_chemical_formula_weight         10431.25
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-01-15 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.2346(2)
_cell_length_b                   25.2346(2)
_cell_length_c                   17.8151(2)
_cell_measurement_reflns_used    24481
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      65.4060
_cell_measurement_theta_min      4.6210
_cell_volume                     11344.39(18)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 5.2137
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34294
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        65.403
_diffrn_reflns_theta_max         65.403
_diffrn_reflns_theta_min         3.503
_exptl_absorpt_coefficient_mu    44.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.054
_exptl_crystal_description       block
_exptl_crystal_F_000             9192
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.270
_refine_ls_abs_structure_details
;
 Flack x determined using 4382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9621
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0870P)^2^+148.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                9512
_reflns_number_total             9621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00203f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1574029--1574035.cif.'
_cod_original_cell_volume        11344.4(3)
_cod_database_code               1574030
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 O1-C0BA \\sim O1CA-C58 \\sim O3CA-C6CA \\sim O3BA-C4BA \\sim O5CA-C35 \\sim
O2-C1BA
 with sigma of 0.01
 O2-C1AA \\sim O5CA-C9BA \\sim O3CA-C2CA \\sim O3BA-C7 \\sim O1-C0AA \\sim
O1CA-C18
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
S6 \\sim C6BA \\sim C7BA \\sim C8BA \\sim C9BA \\sim C4CA \\sim C5BA \\sim O5CA
\\sim C35: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S3 \\sim C6AA \\sim C8AA \\sim C4 \\sim C7 \\sim C9AA \\sim C7AA \\sim O3BA
\\sim C4BA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S1 \\sim C6 \\sim C2BA \\sim C5AA \\sim C2CA \\sim C20 \\sim C3AA \\sim O3CA
\\sim C6CA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S5 \\sim C4AA \\sim C12 \\sim C16 \\sim C18 \\sim C0CA \\sim C8 \\sim O1CA
\\sim C58: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S0A \\sim C10 \\sim C5 \\sim C15 \\sim C0AA \\sim C19 \\sim C17 \\sim O1 \\sim
C0BA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S4 \\sim C3 \\sim C9 \\sim C13 \\sim C1AA \\sim C2AA \\sim C14 \\sim O2 \\sim
C1BA: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C13(H13), C14(H14), C15(H15), C17(H17), C2AA(H2AA), C19(H19),
 C3AA(H3AA), C20(H20), C7AA(H7AA), C8AA(H8AA), C16(H16), C12(H12), C8(H8),
 C0CA(H0CA), C5AA(H5AA), C9AA(H9AA), C4(H4), C5BA(H5BA), C4CA(H4CA), C8BA(H8BA),
  C7BA(H7BA), C2BA(H2BA)
3.b Fitted hexagon refined as free rotating group:
 C16(C12,C4AA,C8,C0CA,C18), C6BA(C5BA,C4CA,C9BA,C8BA,C7BA)
3.c Idealised Me refined as rotating group:
 C0BA(H0BA,H0BB,H0BC), C1BA(H1BA,H1BB,H1BC), C4BA(H4BA,H4BB,H4BC), C6CA(H6CA,
 H6CB,H6CC), C35(H35A,H35B,H35C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              32872
_shelx_hkl_checksum              38313
_shelx_fab_checksum              99263
_olex2_submission_special_instructions 'No special instructions were received'