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_1576824
_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         'C104 H120 Au7 B38 P8'
_chemical_formula_sum            'C104 H120 Au7 B38 P8'
_chemical_formula_weight         3407.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-11-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.257(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7101(11)
_cell_length_b                   24.5585(12)
_cell_length_c                   30.2178(14)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      68.365
_cell_measurement_theta_min      2.878
_cell_volume                     14595.4(13)
_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)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.623
_diffrn_reflns_theta_min         2.878
_diffrn_source_current           1.11
_diffrn_source_power             0.05550000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    13.986
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0752 after correction.
The Ratio of minimum to maximum transmission is 0.6959.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             6428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0000290(19)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+30.4026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10593
_reflns_number_total             13433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           cu_20251114_zz_nlg_xhh_25313_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576824
_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
 H1-H38
 2.1 with sigma of 0.01
 B2-H2A \\sim B2-H2B
 with sigma of 0.02
 B2-H2B \\sim B3-H2B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 H2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 H2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C16(H16), C20(H20), C17(H17), C42(H42), C32(H32),
 C22(H22), C23(H23), C26(H26), C25(H25), C24(H24), C34(H34), C29(H29), C30(H30),
  C38(H38), C2(H2), C28(H28), C8(H8), C12(H12), C37(H37), C6(H6), C31(H31),
 C43(H43), C46(H46), C48(H48), C3(H3), C35(H35), C5(H5), C45(H45), C9(H9),
 C49(H49), C51(H51), C44(H44), C4(H4), C11(H11), C10(H10), C36(H36), C50(H50),
 C52(H52)
4.b Boron cage BH refined with riding coordinates:
 B13(H13), B12(H12A), B14(H14), B11(H11A), B15(H15), B16(H16A), B18(H18A),
 B19(H19A), B17(H17A), B2(H2A), B1(H1), B3(H3A), B6(H6A), B10(H10A), B4(H4A),
 B5(H5A), B7(H7), B8(H8A), B9(H9A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39029
_shelx_fab_checksum              35082
_olex2_submission_special_instructions 'No special instructions were received'