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_1576822
_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         'C26 H30 Au2 B10 Cl2 P2'
_chemical_formula_sum            'C26 H30 Au2 B10 Cl2 P2'
_chemical_formula_weight         977.37
_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
_audit_creation_date             2025-05-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1696(3)
_cell_length_b                   23.2022(6)
_cell_length_c                   13.7961(4)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    174.15
_cell_measurement_theta_max      68.207
_cell_measurement_theta_min      3.772
_cell_volume                     3203.03(16)
_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      174.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26860
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         3.773
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    19.583
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5837
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_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0365P)^2^+12.6189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5577
_reflns_number_total             5837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           cu_20250517b_0m_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576822
_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.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C2(H2), C3(H3), C16(H16), C8(H8), C6(H6), C18(H18), C12(H12),
 C20(H20), C19(H19), C17(H17), C23(H23), C11(H11), C5(H5), C24(H24), C9(H9),
 C4(H4A), C26(H26), C10(H10), C25(H25)
2.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2A), B3(H3A), B7(H7), B6(H6A), B4(H4), B8(H8A), B5(H5A), B9(H9A),
 B10(H10A)
;
_shelx_res_checksum              61318
_olex2_submission_special_instructions 'No special instructions were received'