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_1576823
_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         'C156 H180 Au18 B60 P12 S8, 2(Cl)'
_chemical_formula_sum            'C156 H180 Au18 B60 Cl2 P12 S8'
_chemical_formula_weight         6948.01
_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     iterative
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-28 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.561(6)
_cell_angle_beta                 109.044(6)
_cell_angle_gamma                104.722(6)
_cell_formula_units_Z            1
_cell_length_a                   17.012(5)
_cell_length_b                   18.535(5)
_cell_length_c                   19.375(5)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      21.221
_cell_measurement_theta_min      2.478
_cell_volume                     5310(3)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2264
_diffrn_reflns_av_unetI/netI     0.1486
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82652
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        21.373
_diffrn_reflns_theta_max         21.373
_diffrn_reflns_theta_min         1.899
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    12.614
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.2767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1658 before and 0.1102 after correction.
The Ratio of minimum to maximum transmission is 0.3716.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       blcok
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.056
_refine_diff_density_max         4.479
_refine_diff_density_min         -4.566
_refine_diff_density_rms         0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         11765
_refine_ls_number_restraints     1022
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1129
_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^)+(0.1791P)^2^+272.9688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2631
_refine_ls_wR_factor_ref         0.3393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6951
_reflns_number_total             11765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           mo_xhh25041
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_original_cell_volume        5310(2)
_cod_database_code               1576823
_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. Restrained distances
 P2-C78
 2.7 with sigma of 0.02
 P2-C74
 2.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C55 \\sim C55 \\sim C28 \\sim C27 \\sim C32 \\sim P6 \\sim C31 \\sim C30 \\sim
C29: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P6 \\sim C10 \\sim C20 \\sim C19 \\sim C18 \\sim C17 \\sim C7: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim P6: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim P1: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67 \\sim C72 \\sim P2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C67 \\sim C68 \\sim P2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C45 \\sim C44 \\sim C43 \\sim C42 \\sim C41 \\sim C46 \\sim P4: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C42 \\sim C41 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C37 \\sim C36 \\sim C35 \\sim C34 \\sim C33 \\sim P5 \\sim C38: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C38 \\sim C33 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C8 \\sim C9 \\sim B2 \\sim B10 \\sim B1 \\sim B9 \\sim B6 \\sim B3 \\sim B4
\\sim B5 \\sim B7 \\sim B8: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
B7 \\sim C8 \\sim B8 \\sim B5: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
B29 \\sim B28 \\sim B27 \\sim C65 \\sim B30 \\sim B31 \\sim B32 \\sim C66 \\sim
B33 \\sim B34 \\sim B36 \\sim B35 \\sim P2 \\sim P3: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C59 \\sim P3 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C58 \\sim C53 \\sim C57: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
C16 \\sim C14 \\sim C15 \\sim C11 \\sim C12 \\sim C13 \\sim P1: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C16 \\sim C11 \\sim C15 \\sim C14 \\sim C13 \\sim C12 \\sim P1: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C78 \\sim C77 \\sim C76 \\sim C75 \\sim C74 \\sim C73 \\sim P2: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C75 \\sim C74 \\sim C76 \\sim C77 \\sim C78 \\sim C73 \\sim P2: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
B7 \\sim B3 \\sim C8 \\sim B9 \\sim B6 \\sim B8: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
B7 \\sim C8 \\sim B9 \\sim B1 \\sim P1: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
B21 \\sim B23 \\sim B22 \\sim B19 \\sim B20 \\sim B26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
B24 \\sim B22 \\sim B23 \\sim B25 \\sim B26 \\sim B21 \\sim B19 \\sim B20 \\sim
B18 \\sim C40 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C67 \\sim C68 \\sim C72 \\sim C71 \\sim C70 \\sim C69: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C49 \\sim C48 \\sim C47 \\sim C52 \\sim C51 \\sim C50: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C62 \\sim C63 \\sim C64 \\sim C59 \\sim C60 \\sim C61: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C22(H22A), C26(H26A),
 C25(H25A), C24(H24A), C23(H23A), C7(H7), C17(H17A), C18(H18A), C19(H19A),
 C20(H20A), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C49(H49), C48(H48), C52(H52), C51(H51), C50(H50), C74(H74),
 C78(H78), C77(H77), C76(H76), C75(H75), C2(H2A), C6(H6A), C5(H5A), C4(H4A),
 C3(H3A), C15(H15), C14(H14), C13(H13), C11(H11), C16(H16), C28(H28A),
 C29(H29A), C30(H30A), C31(H31A), C32(H32), C37(H37), C36(H36), C35(H35),
 C34(H34), C38(H38)
4.b Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C41), C22(C21,C26,C25,C24,C23), C7(C17,C18,C19,C20,C10),
 C59(C60,C61,C62,C63,C64), C54(C55,C56,C57,C58,C53), C67(C68,C69,C70,C71,C72),
 C49(C48,C47,C52,C51,C50), C74(C73,C78,C77,C76,C75), C2(C1,C6,C5,C4,C3),
 C15(C14,C13,C12,C11,C16), C28(C29,C30,C31,C32,C27), C37(C36,C35,C34,C33,C38)
4.c Boron cage BH refined with riding coordinates:
 B2(H2), B29(H29), B28(H28), B18(H18), B17(H17), B24(H24), B19(H19), B27(H27),
 B10(H10), B26(H26), B1(H1), B25(H25), B9(H9), B30(H30), B31(H31), B20(H20),
 B22(H22), B21(H21), B6(H6), B3(H3), B4(H4), B23(H23), B5(H5), B32(H32A),
 B33(H33), B34(H34A), B36(H36A), B35(H35A), B7(H7A), B8(H8)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              79210
_shelx_fab_checksum              7110
_olex2_submission_special_instructions 'No special instructions were received'