Green Bismuth Metal-Organic Framework Catalyzing RDX Combustion and Thermal Decomposition
Huang, Tao; Wu, Hong; Qing, Ping; Wang, Xiaosen; Pan, Wei; Luo, Liqiong; Peng, Rufang; Jin, Bo; Dalton Transactions  (2025) –; doi:10.1039/D5DT01939G

data_7719905
_publ_section_title
;
 Green Bismuth Metal-Organic Framework Catalyzing RDX Combustion and
 Thermal Decomposition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01939G
_journal_year                    2025
_chemical_formula_moiety         'C24 H8 Bi1.99 N8 O16'
_chemical_formula_sum            'C24 H8 Bi2 N8 O16'
_chemical_formula_weight         1082.34
_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
_audit_creation_date             2024-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-11 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.129(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1789(18)
_cell_length_b                   20.933(3)
_cell_length_c                   14.908(2)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.038
_cell_measurement_theta_min      2.425
_cell_volume                     4180.5(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker D8 VENTURE'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '0.5\ \w and 0.5\ \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85306
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.977
_exptl_absorpt_coefficient_mu    8.473
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1392 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6599.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.834
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7776
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0653
_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^)+156.3477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             7776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01939g2.cif
_cod_data_source_block           mo_2411058144
_cod_original_cell_volume        4180.5(11)
_cod_database_code               7719905
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.282
_shelx_estimated_absorpt_t_min   0.236
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Bi1 \\sim Bi3: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.03
Bi2 \\sim Bi4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.03
C2 \\sim C1 \\sim N1 \\sim C4 \\sim C3 \\sim N2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.03
C15 \\sim C16 \\sim N5 \\sim C13 \\sim C14 \\sim N6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.03
C7 \\sim C8 \\sim N3 \\sim C9 \\sim C10 \\sim N4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.03
C16 \\sim N5 \\sim C13 \\sim C14 \\sim N6 \\sim C15: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.03
Uanis(C15) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(Bi3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: Bi1(0.92) Bi2(0.96) Bi3(0.07) Bi4(0.04)
4.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C16(H16), C15(H15), C9(H9), C10(H10), C4(H4), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'