Three novel green bismuth-based combustion catalysts for catalyzing the high-energy oxidizer RDX
Huang, Tao; Peng, Rufang; Jin, Bo; CrystEngComm 28 (2026) 962–971; doi:10.1039/D5CE01035G

data_7251576
_publ_section_title
;
 Three novel green bismuth-based combustion catalysts for catalyzing the
 high-energy oxidizer RDX
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              962
_journal_page_last               971
_journal_paper_doi               10.1039/D5CE01035G
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C33 H28 Bi N3 O7 S2'
_chemical_formula_sum            'C33 H28 Bi N3 O7 S2'
_chemical_formula_weight         851.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9683(4)
_cell_length_b                   16.8294(4)
_cell_length_c                   16.7130(6)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      25.794
_cell_measurement_theta_min      2.357
_cell_volume                     3646.38(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'BrukerD8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36056
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.694
_diffrn_reflns_theta_min         2.306
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1101 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.7832.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         9285
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6374
_reflns_number_total             9285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01035g2.cif
_cod_data_source_block           ht03052_sq
_cod_database_code               7251576
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.585
_shelx_estimated_absorpt_t_min   0.521
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 \\sim C19-C31
 with sigma of 0.02
 C19-C24 \\sim C19-C34
 with sigma of 0.02
 C22-C21 \\sim C22-C32
 with sigma of 0.02
 C22-C23 \\sim C22-C33
 with sigma of 0.02
 C20-C21 \\sim C31-C32
 with sigma of 0.02
 C24-C23 \\sim C34-C33
 with sigma of 0.02
 C19-C21 \\sim C19-C32
 with sigma of 0.04
 C19-C23 \\sim C19-C33
 with sigma of 0.04
 C22-C20 \\sim C22-C31
 with sigma of 0.04
 C22-C24 \\sim C22-C34
 with sigma of 0.04
3. Others
 Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=1-
 FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C26(H26), C27(H27), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C20(H20), C21(H21),
 C23(H23), C24(H24)
4.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_shelx_res_checksum              96121
_shelx_fab_checksum              29018
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'