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_7236663
_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         '2(C H6 N3), C4 H N9 O4'
_chemical_formula_sum            'C6 H13 N15 O4'
_chemical_formula_weight         359.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-02 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.902(5)
_cell_length_b                   3.5862(4)
_cell_length_c                   8.3346(9)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      3.02
_cell_volume                     1372.0(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13773
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.340
_diffrn_reflns_theta_min         3.021
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       sheet
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.1(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0353P)^2^+0.4572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.913
_reflns_Friedel_fraction_max     0.850
_reflns_number_gt                1643
_reflns_number_total             2603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta08941d2.cif
_cod_data_source_block           1_CCDC2
_cod_database_code               7236663
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              82062