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_1576830
_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 Au2 B18 P4'
_chemical_formula_sum            'C52 H60 Au2 B18 P4'
_chemical_formula_weight         1397.39
_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             2025-09-30
_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                 98.439(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.395(3)
_cell_length_b                   11.2877(13)
_cell_length_c                   22.043(2)
_cell_measurement_reflns_used    68146
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      56.566
_cell_measurement_theta_min      3.956
_cell_volume                     6250.2(12)
_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 0.999
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1981
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.978
_exptl_absorpt_coefficient_mu    4.825
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.8246
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.390
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.00015(5)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0747
_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^)+(0.0776P)^2^+362.0410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3471
_reflns_number_total             5530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01070a7.cif
_cod_data_source_block           xhh_25070_2-s7_c_pl
_cod_depositor_comments
'Adding full bibliography for 1576822--1576830.cif.'
_cod_database_code               1576830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, H5 of C5, H23A of C23A, H3 of C3, H2 of C2, H24A of C24A,
  H6 of C6, H17 of C17, H4 of C4, H16 of C16, H22A of C22A, H26A of C26A, H25A
  of C25A, H19 of C19, H10 of C10, H8 of C8, H12 of C12, H18 of C18, H20 of C20,
   H9 of C9, H11 of C11, H24 of C24, H22 of C22, H26 of C26, H23 of C23, All
  C(H,H,H,H) groups
 At 1.5 times of:
  H4B of C25
2. Restrained distances
 B1-H1 = B8-H8A = B4-H4A = B3-H3A
 1.12 with sigma of 0.01
 B4-H4A = B1-H1
 1 with sigma of 0.01
 C24A-C23A \\sim C24-C23
 with sigma of 0.02
 C24A-C25A \\sim C24-C25
 with sigma of 0.02
 C23A-C22A \\sim C23-C22
 with sigma of 0.02
 C22A-C21A \\sim C22-C21
 with sigma of 0.02
 C21A-C26A \\sim C21-C26
 with sigma of 0.02
 C26A-C25A \\sim C26-C25
 with sigma of 0.02
 P2-C22A \\sim P2-C22
 with sigma of 0.04
 P2-C26A \\sim P2-C26
 with sigma of 0.04
 C24A-C22A \\sim C24-C22
 with sigma of 0.04
 C24A-C26A \\sim C24-C26
 with sigma of 0.04
 C23A-C21A \\sim C23-C21
 with sigma of 0.04
 C23A-C25A \\sim C23-C25
 with sigma of 0.04
 C22A-C26A \\sim C22-C26
 with sigma of 0.04
 C21A-C25A \\sim C21-C25
 with sigma of 0.04
 P2-C21A \\sim P2-C21
 with sigma of 0.02
 B1-H1 \\sim B3-H3A
 with sigma of 0.02
 B1-H4B \\sim B4-H4B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21A \\sim C26A \\sim C25A \\sim C24A \\sim C23A \\sim C22A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C12 \\sim C7 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2A
B1 \\sim B8 \\sim B5 \\sim B3 \\sim B4 \\sim B2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C21 \\sim C26 \\sim C25 \\sim C24 \\sim C23 \\sim C22: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C24, C23, C22, C21, C26, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C24A, C23A, C22A, C21A, C26A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(C26)=
 Sof(H26)=Sof(C25)=Sof(H25)=1-FVAR(1)
 Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=
 Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=FVAR(1)
 Fixed X: H1(-0.19376)
 Fixed Y: H4A(0.708261) H1(0.72095)
 Fixed Z: H4A(0.20368) H1(0.06263)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C4(H4), C6(H6), C16(H16), C17(H17), C24A(H24A),
 C23A(H23A), C22A(H22A), C26A(H26A), C25A(H25A), C20(H20), C18(H18), C19(H19),
 C10(H10), C9(H9), C8(H8), C12(H12), C11(H11), C24(H24), C23(H23), C22(H22),
 C26(H26), C25(H25)
6.b Fitted hexagon refined as free rotating group:
 C24A(C23A,C22A,C21A,C26A,C25A), C24(C23,C22,C21,C26,C25)
6.c Boron cage BH refined with riding coordinates:
 B5(H5A), B6(H6A), B8(H8A), B2(H2A), B3(H3A), B7(H7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              44536
_shelx_fab_checksum              96763
_olex2_submission_special_instructions 'No special instructions were received'