Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate
Yan, Biao; Li, Hongya; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620011080

data_2022237
_publ_section_title
;
 Crystal structure, thermal behaviour and detonation characterization of
 bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate
;
_journal_coeditor_code           QS3093
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620011080
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C5 H10 N10, H2 O'
_chemical_formula_moiety         'C5 H10 N10, H2 O'
_chemical_formula_sum            'C5 H12 N10 O'
_chemical_formula_weight         228.25
_chemical_name_systematic
;
Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                83.623(3)
_cell_angle_beta                 87.617(3)
_cell_angle_gamma                86.146(3)
_cell_formula_units_Z            2
_cell_length_a                   5.4364(10)
_cell_length_b                   5.6202(11)
_cell_length_c                   15.844(3)
_cell_measurement_reflns_used    1383
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.59
_cell_volume                     479.72(16)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0113
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2421
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.589
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.107(8)
_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   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0439P)^2^+0.1790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                1522
_reflns_number_total             1698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3093sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        479.71(16)
_cod_database_code               2022237
_cod_database_fobs_code          2022237
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              36337
_shelx_res_checksum              19537