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_1576827
_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'
_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             2025-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-06 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3714(5)
_cell_length_b                   23.3899(9)
_cell_length_c                   26.9799(9)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      68.124
_cell_measurement_theta_min      3.283
_cell_volume                     8420.5(5)
_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 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            78873
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         3.283
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    27.369
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.4303.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       block
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.409
_refine_diff_density_min         -2.890
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         15103
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0461P)^2^+225.5231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13574
_reflns_number_total             15103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           cu_ryz_75a_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576827
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Uiso/Uaniso restraints and constraints
C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim C12: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C15 \\sim C20 \\sim C19 \\sim C17 \\sim C18 \\sim C16: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
B7 \\sim B1 \\sim C33 \\sim B9 \\sim B8 \\sim B5 \\sim B6: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
B4 \\sim B8 \\sim B3 \\sim C40 \\sim B5 \\sim C39: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
B16 \\sim B11 \\sim B20 \\sim C13 \\sim B15 \\sim B14: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C15 \\sim C20 \\sim C19 \\sim C18 \\sim C17: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C41: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
B17 \\sim B18 \\sim B19 \\sim B16: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C30 \\sim C31 \\sim C32 \\sim C28 \\sim C27 \\sim C29: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C23 \\sim C22 \\sim C21 \\sim C26 \\sim C25 \\sim C24: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C14 \\sim B17 \\sim B15 \\sim B14 \\sim B13 \\sim B19: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C48(H48), C9(H9), C36(H36), C8(H8), C16(H16), C28(H28), C49(H49),
 C52(H52), C50(H50), C17(H17), C18(H18), C35(H35), C22(H22), C34(H34), C43(H43),
  C51(H51), C31(H31), C19(H19), C26(H26), C42(H42), C12(H12), C20(H20),
 C11(H11), C4(H4a), C38(H38), C25(H25), C32(H32), C23(H23), C5(H5), C46(H46),
 C24(H24), C37(H37), C3(H3), C30(H30), C29(H29), C1(H1), C44(H44), C6(H6),
 C45(H45)
3.b Boron cage BH refined with riding coordinates:
 B4(H4), B15(H15), B2(H2), B14(H14), B5(H5a), B3(H3a), B6(H6a), B12(H12a),
 B1(H1a), B16(H16a), B13(H13), B10(H10a), B8(H8a), B17(H17a), B9(H9a),
 B20(H20a), B18(H18a), B7(H7), B11(H11a), B19(H19a)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              11833
_shelx_fab_checksum              53575
_olex2_submission_special_instructions 'No special instructions were received'