Synthesis, characterization and properties of a novel energetic ionic salt: dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)]
Ren, Jianrong; Chen, Dong; Fan, Guijuan; Xiong, Ying; Zhang, Zhenqi; Yu, Yanwu; Li, Hongzhen; New Journal of Chemistry 43 (2019) 6422–; doi:10.1039/C8NJ05416A

data_7058264
_publ_section_title
;
 Synthesis, characterization and properties of a novel energetic ionic
 salt: dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)]
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6422
_journal_paper_doi               10.1039/C8NJ05416A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C4 H2 N10 O4, 2(C H7 N4 O)'
_chemical_formula_sum            'C6 H16 N18 O6'
_chemical_formula_weight         436.37
_chemical_name_common            DCBNT
_chemical_name_systematic
'Biscarbohydrazide bis[3-(5-nitroimino-1,2,4-triazolate)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-24 deposited with the CCDC.    2019-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.765(7)
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_cell_formula_units_Z            2
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_cell_length_b                   25.2903(17)
_cell_length_c                   6.7166(5)
_cell_measurement_reflns_used    1506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2390
_cell_measurement_theta_min      4.3010
_cell_volume                     814.37(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'four-circle diffractometer'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0978
_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^)+(0.0455P)^2^+2.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1029
_reflns_number_total             1660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05416a2.cif
_cod_data_source_block           yzw
_cod_depositor_comments          'Adding full bibliography for 7058264.cif.'
_cod_original_cell_volume        814.36(10)
_cod_database_code               7058264
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              92550