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_1577112
_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'
_chemical_formula_sum            'C144 H162 Au25 S18'
_chemical_formula_weight         7393.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 111.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3927(6)
_cell_length_b                   27.6592(9)
_cell_length_c                   18.4466(7)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      27.318
_cell_measurement_theta_min      2.360
_cell_volume                     8258.3(5)
_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 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            110450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.151
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.373
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.4622.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_description       block
_exptl_crystal_F_000             6578
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         18916
_refine_ls_number_restraints     821
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0211P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14483
_reflns_number_total             18916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nr01067a2.cif
_cod_data_source_block           mo_20250224_zhwz_1_0m
_cod_depositor_comments
'Adding full bibliography for 1577111--1577113.cif.'
_cod_database_code               1577112
_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
2. Restrained distances
 C67A-C66A
 1.4 with sigma of 0.02
 C17A-C18A = C17-C18
 1.5 with sigma of 0.02
 C59A-C58A = C58A-C57A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S3 \\sim S8 \\sim S9 \\sim C17 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim
C63 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
S9 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S3 \\sim C17 \\sim C17A \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20
\\sim C20A \\sim C21 \\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A \\sim
C24 \\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
S5 \\sim C33 \\sim C33A \\sim C34 \\sim C34A \\sim C35 \\sim C35A \\sim C36
\\sim C36A \\sim C37 \\sim C37A \\sim C38 \\sim C38A \\sim C39 \\sim C39A \\sim
C40 \\sim C40A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
S9 \\sim C65 \\sim C65A \\sim C66 \\sim C66A \\sim C67 \\sim C68 \\sim C69
\\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
S9 \\sim C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A
\\sim C72A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S8 \\sim C57 \\sim C57A \\sim C58 \\sim C58A \\sim C59 \\sim C59A \\sim C60
\\sim C60A \\sim C61 \\sim C61A \\sim C62 \\sim C62A \\sim C63 \\sim C63A \\sim
C64 \\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(C20)=
 Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=FVAR(1)
 Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(C40)=
 Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=Sof(C37)=Sof(H37)=Sof(C36)=
 Sof(H36)=FVAR(2)
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=
 Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=
 Sof(H63A)=Sof(C64A)=Sof(H64A)=1-FVAR(3)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(C60)=
 Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=
 Sof(H64)=FVAR(3)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C70A)=Sof(H70A)=Sof(C69A)=
 Sof(H69A)=Sof(C68A)=Sof(H68A)=1-FVAR(4)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(C68)=
 Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C17A(H17C,H17D), C18(H18A,H18B), C18A(H18C,H18D), C25(H25A,H25B), C26(H26A,
 H26B), C33(H33A,H33B), C33A(H33C,H33D), C34(H34A,H34B), C34A(H34C,H34D),
 C41(H41A,H41B), C42(H42A,H42B), C49(H49A,H49B), C50(H50A,H50B), C57(H57A,H57B),
  C57A(H57C,H57D), C58(H58A,H58B), C58A(H58C,H58D), C65(H65A,H65B), C65A(H65C,
 H65D), C66(H66A,H66B), C66A(H66C,H66D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19A(H19A), C20(H20), C21(H21), C21A(H21A), C22(H22),
 C22A(H22A), C23(H23), C23A(H23A), C24(H24), C24A(H24A), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C40(H40), C39(H39), C38(H38), C37(H37), C36(H36),
  C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C44(H44),
 C45(H45), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C60A(H60A),
 C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A), C71A(H71A), C72A(H72A),
 C70A(H70A), C69A(H69A), C68A(H68A), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72)
5.c Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36), C59(C60,C61,C62,C63,C64), C59A(C60A,C61A,C62A,C63A,
 C64A), C67A(C71A,C72A,C70A,C69A,C68A)
;
_shelx_res_checksum              94777
_olex2_submission_special_instructions 'No special instructions were received'