Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane
Li, Hongya; Yan, Biao; Ma, Haixia; Sun, Zhiyong; Ma, Yajun; Zhang, Zhifang; Acta Crystallographica Section C 76 (2020) 64–68; doi:10.1107/S2053229619016231

data_2021938
_publ_section_title
;
 Crystal structure, thermodynamic properties and detonation
 characterization of bis(5-amino-1,2,4-triazol-3-yl)methane
;
_journal_coeditor_code           QS3089
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              64
_journal_page_last               68
_journal_paper_doi               10.1107/S2053229619016231
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C5 H8 N8'
_chemical_formula_moiety         'C5 H8 N8'
_chemical_formula_sum            'C5 H8 N8'
_chemical_formula_weight         180.19
_chemical_name_systematic
;
Bis(5-amino-1,2,4-triazol-3-yl)methane
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.632(3)
_cell_length_b                   19.933(3)
_cell_length_c                   4.3095(6)
_cell_measurement_reflns_used    918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.99
_cell_volume                     1600.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_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  0.0157
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.039
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 253 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   1.0(10)
_refine_ls_extinction_coef       0.0044(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         816
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0322P)^2^+0.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                757
_reflns_number_total             816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3089sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1600.6(4)
_cod_database_code               2021938
_cod_database_fobs_code          2021938
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              53869
_shelx_res_checksum              52603