A heat-resistant explosive featuring an N,N′-ethylene bridged 1,2,4-1H-triazole fused ring
Wang, Shaoqing; Li, Congcong; Li, Shaojia; Yin, Hongquan; Ma, Qing; Chen, Fu-Xue; New Journal of Chemistry 48 (2024) 7562–7565; doi:10.1039/D4NJ00898G

data_7063148
_publ_section_title
;
 A heat-resistant explosive featuring an N,N&#x2032;-ethylene bridged
 1,2,4-1H-triazole fused ring
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7562
_journal_page_last               7565
_journal_paper_doi               10.1039/D4NJ00898G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C5 H6 N10 O4'
_chemical_formula_weight         270.20
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-09-16 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.965(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6674(8)
_cell_length_b                   7.3765(5)
_cell_length_c                   11.8952(7)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.53
_cell_volume                     1021.30(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10923
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.534
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       Block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0596P)^2^+0.5373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1332
_reflns_number_total             1784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00898g2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7063148.cif.'
_cod_original_cell_volume        1021.31(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063148
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              78782