Tricyclic nitrogen-rich explosives with a planar backbone: bis(1,2,4-triazolyl)-1,2,3-triazoles as potential stable green gas generants
Gu, Hao; Cheng, Guangbin; Yang, Hongwei; New Journal of Chemistry 45 (2021) 7758–7765; doi:10.1039/D1NJ00076D

data_7060503
_publ_section_title
;
 Tricyclic nitrogen-rich explosives with a planar backbone:
 bis(1,2,4-triazolyl)-1,2,3-triazoles as potential stable green gas
 generants
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7758
_journal_page_last               7765
_journal_paper_doi               10.1039/D1NJ00076D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H3 N11 O4, 3(H2 O)'
_chemical_formula_sum            'C6 H9 N11 O7'
_chemical_formula_weight         347.24
_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_method           SHELXL-2018/3
_audit_update_record
;
2021-03-09 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.805(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.555(5)
_cell_length_b                   4.9529(8)
_cell_length_c                   21.680(4)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.694
_cell_measurement_theta_min      2.917
_cell_volume                     2686.8(8)
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12282
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.559
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0968 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.7656. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0768P)^2^+4.1351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1603
_reflns_number_total             2483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00076d2.cif
_cod_data_source_block           22019261GH2_0m
_cod_depositor_comments          'Adding full bibliography for 7060503.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060503
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              90670