Modulating the crystalline assembly of paramagnetic Au25 nanoclusters by external magnetic field
Chen, Zhipeng; Xu, Xinran; Guan, Yajie; Xia, Nan; Nanoscale  (2026) –; doi:10.1039/D6NR01067A

data_1577111
_publ_section_title
;
 Modulating the crystalline assembly of paramagnetic Au<sub>25</sub>
 nanoclusters using an external magnetic field.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11292
_journal_page_last               11297
_journal_paper_doi               10.1039/d6nr01067a
_journal_volume                  18
_journal_year                    2026
_chemical_formula_moiety         'C144 H162 Au25 S18, 2(C7 H8)'
_chemical_formula_sum            'C158 H178 Au25 S18'
_chemical_formula_weight         7578.24
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-03-17 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                64.902(2)
_cell_angle_beta                 64.499(2)
_cell_angle_gamma                81.122(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1923(8)
_cell_length_b                   17.8281(10)
_cell_length_c                   18.1066(10)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      27.372
_cell_measurement_theta_min      2.257
_cell_volume                     4269.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      213.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            82750
_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         26.000
_diffrn_reflns_theta_min         2.196
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    21.641
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1333 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.6058.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_description       block
_exptl_crystal_F_000             3389
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.979
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         16750
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13328
_reflns_number_total             16750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nr01067a2.cif
_cod_data_source_block           mo_250222wqangz_au4_0m
_cod_depositor_comments
'Adding full bibliography for 1577111--1577113.cif.'
_cod_database_code               1577111
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C43 \\sim C42 \\sim C44 \\sim C48 \\sim C45 \\sim C46 \\sim C47 \\sim C42A
\\sim C43A \\sim C48A \\sim C47A \\sim C44A \\sim C46A \\sim C45A \\sim C41:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C74 \\sim C73: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(C48A)=
 Sof(H48A)=Sof(C47A)=Sof(H47A)=Sof(C44A)=Sof(H44A)=Sof(C46A)=Sof(H46A)=
 Sof(C45A)=Sof(H45A)=1-FVAR(1)
 Sof(H41A)=Sof(H41B)=Sof(C43)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C44)=Sof(H44)=
 Sof(C48)=Sof(H48)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C65(H65A,H65B), C18(H18A,H18B), C17(H17A,H17B), C50(H50A,
 H50B), C25(H25A,H25B), C41(H41A,H41B), C41(H41C,H41D), C33(H33A,H33B),
 C26(H26A,H26B), C64(H64A,H64B), C66(H66A,H66B), C9(H9A,H9B), C57(H57A,H57B),
 C10(H10A,H10B), C34(H34A,H34B), C2(H2A,H2B), C1(H1A,H1B), C42(H42A,H42B),
 C42A(H42C,H42D)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C59(H59), C61(H61), C31(H31), C52(H52), C32(H32),
 C79(H79), C63(H63), C24(H24), C68(H68), C62(H62), C30(H30), C29(H29), C60(H60),
  C36(H36), C38(H38), C39(H39), C53(H53), C12(H12), C69(H69), C21(H21),
 C70(H70), C40(H40), C71(H71), C16(H16), C22(H22), C37(H37), C54(H54), C23(H23),
  C72(H72), C75(H75), C76(H76), C77(H77), C78(H78), C56(H56), C4(H4), C7(H7),
 C6(H6), C8(H8), C55(H55), C15(H15), C13(H13), C5(H5), C14(H14), C44(H44),
 C48(H48), C45(H45), C46(H46), C47(H47), C48A(H48A), C47A(H47A), C44A(H44A),
 C46A(H46A), C45A(H45A)
4.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C)
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_shelx_res_checksum              1481
_olex2_submission_special_instructions 'No special instructions were received'