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_1574034
_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         'C192 H216 Au36 S24'
_chemical_formula_sum            'C192 H216 Au36 S24'
_chemical_formula_weight         10383.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 90.0540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.4037(3)
_cell_length_b                   32.0462(5)
_cell_length_c                   19.7066(2)
_cell_measurement_reflns_used    136164
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      69.0830
_cell_measurement_theta_min      4.1770
_cell_volume                     12253.9(3)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 5.2137
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            169983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.676
_diffrn_reflns_theta_min         3.483
_exptl_absorpt_coefficient_mu    41.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00393
_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    2.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.979
_refine_diff_density_min         -3.037
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details
;
 Flack x determined using 19416 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.364(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2317
_refine_ls_number_reflns         45154
_refine_ls_number_restraints     1027
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+13.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                44044
_reflns_number_total             45154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr00203f2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 1574029--1574035.cif.'
_cod_database_code               1574034
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
S6 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim
C68: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S16 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim
C167 \\sim C168: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S12 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim
C127 \\sim C128: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S14 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146 \\sim
C147 \\sim C148: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S22 \\sim C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226 \\sim
C227 \\sim C228: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S4 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S7 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim
C78: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S8 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S10 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim
C107 \\sim C108: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S15 \\sim C151 \\sim C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156 \\sim
C157 \\sim C158: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S24 \\sim C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245 \\sim C246 \\sim
C247 \\sim C248: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S2 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S23 \\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim
C237 \\sim C238: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S3 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C38: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
S19 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195 \\sim C196 \\sim
C197 \\sim C198: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C217 \\sim C213 \\sim C214 \\sim C215 \\sim C218 \\sim C216 \\sim C211 \\sim
C212 \\sim S21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C134 \\sim C135 \\sim C137 \\sim C133 \\sim C138 \\sim C132 \\sim C131 \\sim
C136 \\sim S13: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C184 \\sim C188 \\sim C183 \\sim C182 \\sim C185 \\sim C186 \\sim C181 \\sim
C187 \\sim S18: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C95 \\sim C98 \\sim C94 \\sim C93 \\sim C97 \\sim C92 \\sim C91 \\sim C96 \\sim
S9: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C16(H16), C22(H22), C24(H24), C26(H26), C32(H32),
 C34(H34), C36(H36), C42(H42), C44(H44), C46(H46), C52(H52), C54(H54), C56(H56),
  C62(H62), C64(H64), C66(H66), C72(H72), C74(H74), C76(H76), C82(H82),
 C84(H84), C86(H86), C92(H92), C94(H94), C96(H96), C102(H102), C104(H104),
 C106(H106), C112(H112), C114(H114), C116(H116), C122(H122), C124(H124),
 C126(H126), C132(H132), C134(H134), C136(H136), C142(H142), C144(H144),
 C146(H146), C152(H152), C154(H154), C156(H156), C162(H162), C164(H164),
 C166(H166), C172(H172), C174(H174), C176(H176), C182(H182), C184(H184),
 C186(H186), C192(H192), C194(H194), C196(H196), C202(H202), C204(H204),
 C206(H206), C212(H212), C214(H214), C216(H216), C222(H222), C224(H224),
 C226(H226), C232(H232), C234(H234), C236(H236), C242(H242), C244(H244),
 C246(H246)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C107(H10A,H10B,H10C), C108(H10D,H10E,H10F), C117(H11A,H11B,H11C), C118(H11D,
 H11E,H11F), C127(H12A,H12B,H12C), C128(H12D,H12E,H12F), C137(H13A,H13B,H13C),
 C138(H13D,H13E,H13F), C147(H14A,H14B,H14C), C148(H14D,H14E,H14F), C157(H15A,
 H15B,H15C), C158(H15D,H15E,H15F), C167(H16A,H16B,H16C), C168(H16D,H16E,H16F),
 C177(H17D,H17E,H17F), C178(H17G,H17H,H17I), C187(H18D,H18E,H18F), C188(H18G,
 H18H,H18I), C197(H19A,H19B,H19C), C198(H19D,H19E,H19F), C207(H20A,H20B,H20C),
 C208(H20D,H20E,H20F), C217(H21A,H21B,H21C), C218(H21D,H21E,H21F), C227(H22A,
 H22B,H22C), C228(H22D,H22E,H22F), C237(H23A,H23B,H23C), C238(H23D,H23E,H23F),
 C247(H24A,H24B,H24C), C248(H24D,H24E,H24F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              78553
_shelx_hkl_checksum              66721
_shelx_fab_checksum              89976
_olex2_submission_special_instructions 'No special instructions were received'