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_4515260
_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         'C8 H4 N18, 2(C4 H8 O), 2(H2 O)'
_chemical_formula_sum            'C16 H24 N18 O4'
_chemical_formula_weight         532.53
_chemical_name_systematic
'2,3,5,6-tetra(1H-tetrazol-5-yl)pyrazine bis tetrahydrofuran solvate 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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-08-04 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.050(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.614(11)
_cell_length_b                   6.058(4)
_cell_length_c                   14.036(10)
_cell_measurement_reflns_used    1540
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.90
_cell_volume                     1241.8(15)
_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 0.921
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8780
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.765
_diffrn_reflns_theta_min         1.394
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.842
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0942P)^2^+0.3033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             2974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ae7b00138_si_002.cif
_cod_data_source_block           mm934
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515260
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              60926
_shelx_hkl_checksum              51549