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_7063560
_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         'C7 H13 N7 O'
_chemical_formula_sum            'C7 H13 N7 O'
_chemical_formula_weight         211.24
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           'Modified SHELXL 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                 96.7760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.72920(10)
_cell_length_b                   7.51940(10)
_cell_length_c                   12.34630(10)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      80.3380
_cell_measurement_theta_min      4.1280
_cell_volume                     989.107(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.103a 64-bit (release 20-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    133.00 177.00   0.50    0.20    --  117.50  77.00 150.00   88
  2  \w     91.00 178.00   0.50    0.20    --  117.50  77.00 120.00  174
  3  \w     91.00 178.00   0.50    0.20    --  117.50  77.00 120.00  174
  4  \w     25.00 118.00   0.50    0.05    --   44.12  57.00 150.00  186
  5  \w     91.00 178.00   0.50    0.20    --  117.50  77.00   0.00  174
  6  \w     25.00 118.00   0.50    0.05    --   44.12  57.00 150.00  186
  7  \w     91.00 178.00   0.50    0.20    --  117.50  77.00   0.00  174
  8  \w     97.00 178.00   0.50    0.20    --  117.50  61.00 -30.00  162
  9  \w     98.00 135.00   0.50    0.20    --  117.50  45.00  60.00   74
 10  \w     98.00 178.00   0.50    0.20    --  117.50  45.00  90.00  160
 11  \w     98.00 178.00   0.50    0.20    --  117.50  30.00  30.00  160
 12  \w     98.00 178.00   0.50    0.20    --  117.50  45.00 -30.00  160
 13  \w    143.00 168.00   0.50    0.20    --  117.50  45.00 -60.00   50
 14  \w     98.00 178.00   0.50    0.20    --  117.50  30.00-120.00  160
 15  \w     97.00 178.00   0.50    0.20    --  117.50  61.00-180.00  162
 16  \w     86.00 178.00   0.50    0.20    --  117.50  15.00-180.00  184
 17  \w     45.00  71.00   0.50    0.20    --  117.50 -61.00   0.00   52
 18  \w     45.00 105.00   0.50    0.20    --  117.50 -77.00  30.00  120
 19  \w     45.00 105.00   0.50    0.20    --  117.50 -77.00  90.00  120
 20  \w     45.00 105.00   0.50    0.20    --  117.50 -77.00  60.00  120
 21  \w     45.00  99.00   0.50    0.20    --  117.50 -77.00 120.00  108
 22  \w     45.00 105.00   0.50    0.20    --  117.50 -77.00   0.00  120
 23  \w    101.00 178.00   0.50    0.20    --  117.50  86.00  87.00  154
 24  \w     45.00  71.00   0.50    0.20    --  117.50 -61.00-120.00   52
 25  \w     84.00 110.00   0.50    0.20    --  117.50 -79.00-114.62   52
 26  \w     45.00  71.00   0.50    0.20    --  117.50 -61.00 -30.00   52
 27  \w     12.00  43.00   0.50    0.05    --   44.12  88.00-178.94   62
 28  \w     34.00  94.00   0.50    0.05    --   44.12-125.00 -90.00  120
 29  \w     55.00  85.00   0.50    0.20    --  117.50 -95.00-150.00   60
 30  \w     45.00 149.00   0.50    0.20    --  117.50 -86.00 -30.00  208
 31  \w     47.00 111.00   0.50    0.20    --  117.50-125.00 -60.00  128
 32  \w    -21.00  75.00   0.50    0.05    --   44.12 -86.00 -30.00  192
 33  \w    -51.00 -21.00   0.50    0.20    --  -96.00  45.00 -90.00   60
 34  \w    -75.00  30.00   0.50    0.05    --  -44.12  86.00  87.00  210
 35  \w   -127.00 -22.00   0.50    0.20    --  -96.00  86.00  87.00  210
 36  \w   -170.00 -79.00   0.50    0.20    --  -96.00 -86.00 -30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0844543000
_diffrn_orient_matrix_UB_12      0.1599256000
_diffrn_orient_matrix_UB_13      -0.0191391000
_diffrn_orient_matrix_UB_21      -0.0348440000
_diffrn_orient_matrix_UB_22      0.0877183000
_diffrn_orient_matrix_UB_23      0.1050548000
_diffrn_orient_matrix_UB_31      0.1121598000
_diffrn_orient_matrix_UB_32      -0.0932076000
_diffrn_orient_matrix_UB_33      0.0661796000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.646
_diffrn_reflns_theta_min         4.149
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0057(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0442P)^2^+0.4070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2093
_reflns_number_total             2168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04427d2.cif
_cod_data_source_block           kan000morph
_cod_depositor_comments
'Adding full bibliography for 7063553--7063561.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063560
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              207