Directing Structural Transformation in Gold(I)-Carborane Nanoclusters to Unlock Ultrafast Hypergolic Ignition
Xie, Hao-Hui; Yang, Wen-Jing; Li, Zejian; Ren, Ying-Zheng; Si, Nian; Liu, Peng-Fei; Tang, Yongxing; Zhang, Wenchao; Cui, Peng-Fei; Chemical Science  (2026) –; doi:10.1039/D6SC01070A

data_1576829
_publ_section_title
;
 Directing structural transformation in gold(i)-carborane nanoclusters to
 unlock ultrafast hypergolic ignition.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              8795
_journal_page_last               8802
_journal_paper_doi               10.1039/d6sc01070a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C52 H60 Au8 B20 P4 S4, [+ solvents]'
_chemical_formula_sum            'C52 H60 Au8 B20 P4 S4'
_chemical_formula_weight         2729.05
_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     iterative
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.510(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.314(5)
_cell_length_b                   23.337(10)
_cell_length_c                   26.678(10)
_cell_measurement_reflns_used    635
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      14.078
_cell_measurement_theta_min      2.416
_cell_volume                     8274(6)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2694
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36877
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        14.526
_diffrn_reflns_theta_max         14.526
_diffrn_reflns_theta_min         1.884
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    14.337
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.3304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1835 before and 0.1269 after correction.
The Ratio of minimum to maximum transmission is 0.4442.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       block
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.647
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0807
_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^)+(0.1208P)^2^+1336.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2241
_reflns_number_total             3030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           mo_97_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576829
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.598
_shelx_estimated_absorpt_t_min   0.434
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Restrained distances
 H035-H03P
 2.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P00M \\sim C02O \\sim C03X \\sim C03S \\sim C03O \\sim C03V \\sim C045: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
P00U \\sim C14 \\sim C1 \\sim C6 \\sim C39 \\sim C13 \\sim C16: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C66 \\sim C37 \\sim C035 \\sim C046 \\sim C3 \\sim C45 \\sim P00N \\sim C018
\\sim C03E \\sim C01A \\sim C01G \\sim C03P \\sim C02A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C3 \\sim C45 \\sim C046 \\sim C035 \\sim C37 \\sim C66: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C035 \\sim C046 \\sim C45 \\sim C3 \\sim C66 \\sim C37: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C03J(H03J), C021(H021), C69(H69), C044(H044), C014(H014),
 C03Y(H03Y), C27(H27), C03L(H03L), C039(H039), C6(H6), C39(H39), C13(H13),
 C16(H16), C1(H1), C03P(H03P), C02A(H02A), C01G(H01G), C01A(H01A), C03E(H03E),
 C01C(H01C), C01N(H01N), C01F(H01F), C026(H026), C038(H038), C01Z(H01Z),
 C03M(H03M), C03Q(H03Q), C02D(H02D), C02K(H02K), C03X(H03X), C03S(H03S),
 C03O(H03O), C03V(H03V), C045(H045), C37(H37), C035(H035), C45(H45), C3(H3),
 C66(H66)
4.b Fitted hexagon refined as free rotating group:
 C00Z(C25,C03J,C021,C69,C044), C014(C03Y,C27,C03L,C039,C02G), C6(C39,C13,C16,
 C14,C1), C018(C03P,C02A,C01G,C01A,C03E), C01C(C01N,C01F,C01T,C026,C038),
 C01Z(C03M,C03Q,C70,C02D,C02K), C02O(C03X,C03S,C03O,C03V,C045), C37(C035,C046,
 C45,C3,C66)
4.c Boron cage BH refined with riding coordinates:
 B5(H5), B027(H027), B02P(H02P), B037(H037), B1(H1a), B03A(H03A), B03B(H03B),
 B7(H7), B03H(H03H), B03I(H03I), B03R(H03R), B15(H15), B18(H18), B21(H21),
 B26(H26), B28(H28), B44(H44), B49(H49), B94(H94), B22(H22)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              77294
_shelx_fab_checksum              77435
_olex2_submission_special_instructions 'No special instructions were received'