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_1576828
_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         '2(C78 H90 Au9 B30 P6 S4), 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     dual
_audit_creation_date             2025-05-22
_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                94.188(2)
_cell_angle_beta                 98.263(2)
_cell_angle_gamma                105.822(2)
_cell_formula_units_Z            2
_cell_length_a                   19.8665(8)
_cell_length_b                   21.7317(9)
_cell_length_c                   27.7325(12)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.156
_cell_measurement_theta_min      4.258
_cell_volume                     11320.4(8)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            151725
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.227
_diffrn_reflns_theta_min         2.128
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    23.314
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.7296.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             6360
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.028
_refine_diff_density_max         3.847
_refine_diff_density_min         -5.796
_refine_diff_density_rms         0.467
_refine_ls_extinction_coef       0.000030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2294
_refine_ls_number_reflns         44694
_refine_ls_number_restraints     1812
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1305P)^2^+529.6751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32681
_reflns_number_total             44694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           cu_xhh_25091_0m
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576828
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.561
_shelx_estimated_absorpt_t_min   0.350
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C15: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C113 \\sim C114: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C110 \\sim C111 \\sim C112 \\sim C107 \\sim C108 \\sim C109: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C70 \\sim C69 \\sim C71 \\sim C72 \\sim C67 \\sim C68: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C56 \\sim C60 \\sim C59 \\sim C58 \\sim C57: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C61 \\sim C62 \\sim C66 \\sim C64 \\sim C65 \\sim C63: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
B35 \\sim B37 \\sim B38 \\sim B29: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
B29 \\sim B30 \\sim B36 \\sim B35 \\sim B37 \\sim B38 \\sim B31 \\sim B33 \\sim
B34: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B5 \\sim B40 \\sim B8 \\sim B6 \\sim B4 \\sim B7 \\sim B3 \\sim B9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B17 \\sim B11 \\sim B10 \\sim B18 \\sim B16: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63 \\sim C64: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C50 \\sim C51 \\sim C52 \\sim C47 \\sim C48 \\sim C49: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
C102 \\sim C101 \\sim C100 \\sim C103 \\sim C104 \\sim C99: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
C124 \\sim C123 \\sim C122 \\sim C121 \\sim C120 \\sim C119: 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
B39 \\sim B48 \\sim B59 \\sim B47 \\sim B45 \\sim B44 \\sim B46 \\sim B43 \\sim
B42 \\sim B41: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
B60 \\sim B22 \\sim B21 \\sim B27 \\sim B20 \\sim B23 \\sim B25 \\sim B26 \\sim
B24: 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:
 C94(H94), C29(H29), C48(H48), C100(H100), C104(H104), C63(H63), C142(H142),
 C153(H153), C121(H121), C118(H118), C60(H60), C95(H95), C62(H62), C72(H72),
 C120(H120), C127(H127), C16(H16), C20(H20), C19(H19), C18(H18), C17(H17),
 C143(H143), C156(H156), C122(H122), C154(H154), C148(H148), C64(H64),
 C134(H134), C82(H82), C11(H11), C145(H145), C141(H141), C26(H26A), C147(H147),
 C138(H138), C30(H30), C92(H92), C146(H146), C140(H140), C28(H28), C43(H43),
 C144(H144), C98(H98), C42(H42), C51(H51), C32(H32), C77(H77), C3(H3), C59(H59),
  C8(H8A), C34(H34), C23(H23A), C128(H128), C24(H24A), C84(H84), C37(H37),
 C85(H85), C124(H124), C2(H2), C50(H50), C44(H44), C25(H25A), C126(H126),
 C52(H52), C149(H149), C123(H123), C130(H130), C97(H97), C110(H110), C35(H35),
 C38(H38), C151(H151), C74(H74), C103(H103), C116(H116), C114(H114), C111(H111),
  C9(H9), C108(H108), C31(H31), C12(H12), C117(H117), C10(H10A), C102(H102),
 C88(H88), C112(H112), C86(H86), C45(H45), C129(H129), C109(H109), C58(H58),
 C136(H136), C96(H96), C89(H89), C137(H137), C22(H22A), C150(H150), C36(H36),
 C46(H46), C78(H78), C75(H75), C65(H65), C5(H5A), C90(H90), C135(H135),
 C83(H83), C101(H101), C56(H56), C6(H6A), C49(H49), C76(H76), C57(H57),
 C71(H71), C68(H68), C91(H91), C4(H4A), C115(H115), C70(H70), C69(H69), C66(H66)
4.b Fitted hexagon refined as free rotating group:
 C16(C15,C20,C19,C18,C17)
4.c Boron cage BH refined with riding coordinates:
 B45(H45A), B46(H46A), B13(H13), B24(H24), B8(H8), B53(H53), B25(H25),
 B50(H50A), B43(H43A), B26(H26), B56(H56A), B47(H47), B16(H16A), B51(H51A),
 B14(H14), B60(H60A), B23(H23), B17(H17A), B54(H54), B21(H21), B52(H52A),
 B41(H41), B22(H22), B59(H59A), B4(H4), B40(H40), B32(H32A), B1(H1), B18(H18A),
 B11(H11A), B10(H10), B27(H27), B19(H19A), B42(H42A), B49(H49A), B5(H5),
 B20(H20A), B44(H44A), B55(H55), B6(H6), B28(H28A), B57(H57A), B39(H39),
 B2(H2A), B3(H3A), B58(H58A), B9(H9A), B33(H33), B15(H15), B48(H48A), B7(H7),
 B34(H34A), B12(H12A), B31(H31A), B30(H30A), B36(H36A), B38(H38A), B29(H29A),
 B35(H35A), B37(H37A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              20785
_shelx_fab_checksum              46530
_olex2_submission_special_instructions 'No special instructions were received'