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_1576826
_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, C H2 Cl2'
_chemical_formula_sum            'C53 H62 Au8 B20 Cl2 P4 S4'
_chemical_formula_weight         2824.78
_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                 93.581(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3226(17)
_cell_length_b                   23.431(3)
_cell_length_c                   26.702(4)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      55.168
_cell_measurement_theta_min      4.536
_cell_volume                     8319(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2642
_diffrn_reflns_av_unetI/netI     0.1298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            192735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.268
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    14.324
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1907 before and 0.1243 after correction.
The Ratio of minimum to maximum transmission is 0.3883.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       block
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.070
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         19124
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+16.4983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13420
_reflns_number_total             19124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           mo_xhh_m_dcm_bf4_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576826
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.534
_shelx_estimated_absorpt_t_min   0.394
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C4
 1.78 with sigma of 0.02
 Cl3-C4
 1.77 with sigma of 0.02
 Cl2-C4 = Cl3-C4
 1.771 with sigma of 0.01
 Cl2-Cl3
 2.916 with sigma of 0.03
 Cl2-Cl3
 2.92 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
B02F \\sim B023: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C63 \\sim B023 \\sim C39 \\sim C162 \\sim C05F \\sim C17 \\sim C40: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C01X \\sim C01A \\sim C02R \\sim C02E \\sim C03H \\sim C32: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C011 \\sim B036 \\sim B02K \\sim B02N \\sim B01B \\sim B012: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
B026 \\sim B01P \\sim B02F \\sim B023 \\sim B01Z: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
B02F \\sim B01P \\sim B026 \\sim B02Y: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl2, Cl3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed X: Cl3(-0.72291)
 Fixed Y: Cl3(-0.30383)
 Fixed Z: Cl3(-0.02685)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
6.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C01A(H01A), C01E(H01E), C01F(H01F), C01G(H01G), C01M(H01M),
 C01N(H01N), C01O(H01O), C01S(H01S), C020(H020), C024(H024), C029(H029),
 C19(H19), C02C(H02C), C02E(H02E), C02G(H02G), C23(H23), C02T(H02T), C040(H040),
  C02L(H02L), C03W(H03W), C02R(H02R), C02W(H02W), C039(H039), C32(H32),
 C03F(H03F), C03H(H03H), C03P(H03P), C03U(H03U), C03X(H03X), C041(H041),
 C048(H048), C04O(H04O), C059(H059), C39(H39), C162(H162), C63(H63), C40(H40),
 C17(H17), C(H)
6.c Fitted hexagon refined as free rotating group:
 C05F(C39,C162,C63,C40,C17)
6.d Boron cage BH refined with riding coordinates:
 B012(H012), B01B(H01B), B01P(H01P), B01V(H01V), B01Z(H01Z), B023(H023),
 B026(H026), B028(H028), B02F(H02F), B02H(H02H), B02K(H02K), B02N(H02N),
 B02Y(H02Y), B036(H036), B03B(H03B), B03O(H03O), B03Q(H03Q), B03R(H03R),
 B03S(H03S), B049(H049)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52157
_shelx_fab_checksum              31693
_olex2_submission_special_instructions 'No special instructions were received'