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_1577113
_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, C0.25 H0.5 Cl0.5'
_chemical_formula_sum            'C144.25 H162.5 Au25 Cl0.5 S18'
_chemical_formula_weight         7415.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1121(12)
_cell_length_b                   31.5764(12)
_cell_length_c                   18.6459(8)
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      68.268
_cell_measurement_theta_min      2.799
_cell_volume                     15962.8(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            136324
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_min         2.148
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    44.557
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.2216.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_description       block
_exptl_crystal_F_000             13198
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14588
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0470P)^2^+54.1797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12986
_reflns_number_total             14588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nr01067a2.cif
_cod_data_source_block           cu_250222wqangz_au3_0m
_cod_depositor_comments
'Adding full bibliography for 1577111--1577113.cif.'
_cod_original_formula_sum        'C144.25 H162.50 Au25 Cl0.50 S18'
_cod_database_code               1577113
_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
2. Restrained distances
 C55A-C54A = C54A-C53A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C51A \\sim C52 \\sim C52A \\sim C53 \\sim C53A \\sim C54
\\sim C54A \\sim C55 \\sim C55A \\sim C56 \\sim C56A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=
 Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
 Fixed Sof: Cl1(0.25) C73(0.125) H73A(0.125) H73B(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B), C34(H34A,H34B),
  C41(H41A,H41B), C42(H42A,H42B), C49(H49A,H49B), C50(H50A,H50B), C50(H50C,
 H50D), C57(H57A,H57B), C58(H58A,H58B), C65(H65A,H65B), C66(H66A,H66B),
 C73(H73A,H73B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16), C15(H15), C14(H14),
 C13(H13), C12(H12), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C52(H52),
  C52A(H52A), C53(H53), C53A(H53A), C54(H54), C54A(H54A), C55(H55), C55A(H55A),
 C56(H56), C56A(H56A), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
5.c Fitted hexagon refined as free rotating group:
 C11(C16,C15,C14,C13,C12)
;
_shelx_res_checksum              44832
_olex2_submission_special_instructions 'No special instructions were received'