Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its derivatives as precursors for the design of promising high energy density materials
Kuznetsova, Agata N.; Leonov, Nikita E.; Anikin, Oleg V.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Novikov, Roman A.; Fedyanin, Ivan V.; Pivkina, Alla N.; Kon’kova, Tatiana S.; Sinditskii, Valery P.; Smirnova, Anastasia D.; Tartakovsky, Vladimir A.; New Journal of Chemistry 49 (2025) 311–320; doi:10.1039/D4NJ04427D

data_7063553
_publ_section_title
;
 Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its
 derivatives as precursors for the design of promising high energy density
 materials
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              311
_journal_page_last               320
_journal_paper_doi               10.1039/D4NJ04427D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C2 H2 N6'
_chemical_formula_sum            'C2 H2 N6'
_chemical_formula_weight         110.10
_chemical_name_systematic
1,4-dihydro[1,2,3]triazolo[4,5-d][1,2,3]triazole
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Modified TOPAS output'
_audit_update_record
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.2851(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.59786(13)
_cell_length_b                   11.9961(4)
_cell_length_c                   4.7679(2)
_cell_measurement_temperature    298
_cell_volume                     198.505(13)
_computing_cell_refinement
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_collection
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_data_reduction
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TOPAS 5 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution
;
FOX 2022.1 (Favre-Nicolin, Cerny, 2002)
;
_diffrn_ambient_temperature      298
_diffrn_detector
;
1D linear
;
_diffrn_detector_type
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_diffrn_measurement_device_type
;
Bruker D8 Advance Vario
;
_diffrn_radiation_monochromator
;
Ge 111
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540596
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  34.1
 t =  0.2
;
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      1.84
_exptl_crystal_density_meas_temp 298
_exptl_crystal_density_method    'Micromeritics AccuPyc II 1340 gas pycnometer'
_exptl_crystal_description       powder
_exptl_crystal_F_000             112
_pd_char_colour                  white
_pd_char_particle_morphology     round
_pd_meas_2theta_range_inc        0.009220
_pd_meas_2theta_range_max        90.442496
_pd_meas_2theta_range_min        6.200000
_pd_meas_number_of_points        9138
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.009220
_pd_proc_2theta_range_max        90.442496
_pd_proc_2theta_range_min        6.200000
_pd_proc_ls_background_function
;
18th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr
;

4th order hkl dependent symmetrized spherical harmonics series (Jarvinen 1993).

The coefficients used were:

y00   1.000
y20  -0.076(30) 
y22m  0.445(85) 
y22p -0.051(11) 
y40  -0.028(14) 
y42m  0.105(13) 
y42  -0.180(15) 
y44m  0.048(14) 
y44p  0.071(41) 
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.02837
_pd_proc_ls_prof_wR_expected     0.01142
_pd_proc_ls_prof_wR_factor       0.04113
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
powder packed between two mylar films
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     74
_refine_ls_number_restraints     15
_refine_ls_R_I_factor            0.00889
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/Y~i~
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d4nj04427d2.cif
_cod_data_source_block           kanov5
_cod_depositor_comments
'Adding full bibliography for 7063553--7063561.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063553
_publ_contact_name               'Fedyanin, Ivan V.'
_publ_contact_email              octy@xrlab.ineos.ac.ru