Nitrogen-rich salts based on the combination of 1,2,4-triazole and 1,2,3-triazole rings: a facile strategy for fine tuning energetic properties
Xu, Zhen; Cheng, Guangbin; Zhu, Shunguan; Lin, Qiuhan; Yang, Hongwei; Journal of Materials Chemistry A 6 (2018) 2239–; doi:10.1039/C7TA08941D

data_7236661
_publ_section_title
;
 Nitrogen-rich salts based on the combination of 1,2,4-triazole and
 1,2,3-triazole rings: a facile strategy for fine tuning energetic
 properties
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2239
_journal_paper_doi               10.1039/C7TA08941D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C4 H3 N9 O4, C2 H3 N'
_chemical_formula_sum            'C6 H6 N10 O4'
_chemical_formula_weight         282.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1nptpv
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.323(4)
_cell_angle_beta                 82.161(5)
_cell_angle_gamma                85.293(4)
_cell_formula_units_Z            2
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_cell_length_b                   10.4920(13)
_cell_length_c                   12.3817(17)
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_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      3.34
_cell_volume                     574.57(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5499
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       needle
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0279P)^2^+0.2649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1241
_reflns_number_total             2092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta08941d2.cif
_cod_data_source_block           1
_cod_database_code               7236661
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              64181