2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine: A Thermally Stable Nitrogen-Rich Energetic Material
Witkowski, Tomasz G.; Sebastiao, Elena; Gabidullin, Bulat; Hu, Anguang; Zhang, Fan; Murugesu, Muralee; ACS Applied Energy Materials 1 (2018) 589–; doi:10.1021/acsaem.7b00138

data_4515259
_publ_section_title
;
 2,3,5,6-Tetra(1H-tetrazol-5-yl)pyrazine: A Thermally Stable Nitrogen-Rich
 Energetic Material
;
_journal_issue                   2
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              589
_journal_paper_doi               10.1021/acsaem.7b00138
_journal_volume                  1
_journal_year                    2018
_chemical_formula_moiety         'C8H5N18+, H3O+, 2(HSO4-), 3(H2O)'
_chemical_formula_sum            'C8 H16 N18 O12 S2'
_chemical_formula_weight         620.51
_chemical_name_systematic
'5-(3,5,6-tris(1H-tetrazol-5-yl)pyrazin-2-yl)-1H-tetrazol-4-ium hydroxonium bis(hydrogen sulfate) trihydrate'
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                73.805(5)
_cell_angle_beta                 77.853(5)
_cell_angle_gamma                75.274(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3965(16)
_cell_length_b                   9.4271(19)
_cell_length_c                   15.415(3)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.39
_cell_volume                     1120.4(4)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.676
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2740
_reflns_number_total             5262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae7b00138_si_003.cif
_cod_data_source_block           shelx
_cod_database_code               4515259
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              52539
_shelx_hkl_checksum              10765