The synthesis, crystal structure and thermal properties of an energetic compound: the hydrated azanium salt of 3,6-bis[(1<i>H</i>-1,2,3,4-tetrazol-5-yl)amino]-1,2,4,5-tetrazine
Liu, Qing; Chen, Xiang; Cao, Wenli; Yang, Jin; Zhang, Wenhui; Ren, Yinghui; Ma, Haixia; Zhao, Fengqi; Hu, Rongzu; Acta Crystallographica Section C 73 (2017) 941–945; doi:10.1107/S2053229617014267

data_2020941
_publ_section_title
;
 The synthesis, crystal structure and thermal properties of an energetic
 compound: the hydrated azanium salt of
 3,6-bis[(1<i>H</i>-1,2,3,4-tetrazol-5-yl)amino]-1,2,4,5-tetrazine
;
_journal_coeditor_code           QS3063
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              941
_journal_page_last               945
_journal_paper_doi               10.1107/S2053229617014267
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '2C H7 N4 +, C4 H2 N14 2-, 2H2 O'
_chemical_formula_moiety         '2(C H7 N4 +), C4 H2 N14 2-, 2(H2 O)'
_chemical_formula_sum            'C6 H20 N22 O2'
_chemical_formula_weight         432.44
_chemical_name_systematic
;Bis[amino(hydrazinyl)methylidene]azanium
5,5'-[1,2,4,5-tetrazine-3,6-diylbis(azanediyl)]bis(1<i>H</i>-1,2,3,4-tetrazol-1-ide) dihydrate
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.949(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.231(6)
_cell_length_b                   3.919(2)
_cell_length_c                   17.968(9)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.89
_cell_volume                     860.1(7)
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4049
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.357
_refine_ls_extinction_coef       0.042(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1572
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0994P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                1028
_reflns_number_total             1572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3063sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        860.1(8)
_cod_database_code               2020941
_cod_database_fobs_code          2020941
_shelx_hkl_checksum              16560
_shelx_res_checksum              73714