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_7251575
_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         'C15 H21 Bi N3 O11'
_chemical_formula_sum            'C15 H21 Bi N3 O11'
_chemical_formula_weight         628.33
_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     dual
_audit_creation_date             2024-09-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-23 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.019(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3625(15)
_cell_length_b                   17.769(3)
_cell_length_c                   10.2592(13)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.30
_cell_volume                     2066.2(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.797
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.596
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.7295.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4761
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0330P)^2^+8.1521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             4761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01035g2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2066.3(5)
_cod_database_code               7251575
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.546
_shelx_estimated_absorpt_t_min   0.401
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C8 = N3-C9
 1.5 with sigma of 0.01
 C9-C8
 2.5 with sigma of 0.01
 O2A-O1A
 2.2 with sigma of 0.01
 O2-C1 \\sim O2A-C1 \\sim O1A-C1 \\sim O1-C1
 with sigma of 0.02
 N3A-C8A \\sim N3A-C9A \\sim N3-C9 \\sim N3-C8
 with sigma of 0.02
 N3A-C7 \\sim N3-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O11 \\sim C7 \\sim N3 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C15 \\sim N1 \\sim C14 \\sim C13 \\sim O9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C12 \\sim N2 \\sim C10 \\sim C11 \\sim O10: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1 \\sim O1 \\sim O2 \\sim O1A \\sim O2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
N3 \\sim C9 \\sim C8 \\sim N3A \\sim C9A \\sim C8A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(H7B)=Sof(N3A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=1-FVAR(2)
 Sof(N3)=Sof(H7A)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C7(H7A), C7(H7B)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,
 H8AC)
;
_shelx_res_checksum              64085
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU