Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and 5,5'-Bis(trinitromethyl)-3,3'-azo-1H-1,2,4-triazole
Venugopal Thottempudi; Jean'ne M. Shreeve; Journal of the American Chemical Society 133 (2011) 19982–19992; doi:10.1021/ja208990z

data_4107197
_publ_contact_author_address
;
Laboratory for the Structure of Matter
Naval Research Laboratory
Washington, DC 20375
;
_publ_contact_author_email       damon.parrish@nrl.navy.mil
_publ_contact_author_fax         202-767-6874
_publ_contact_author_name        'Dr Damon A. Parrish'
_publ_contact_author_phone       202-404-2141
_publ_section_title
;
 Synthesis and Promising Properties of a New Family of High-Density
 Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and
 5,5'-Bis(trinitromethyl)-3,3'-azo-1H-1,2,4-triazole
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19982
_journal_page_last               19992
_journal_paper_doi               10.1021/ja208990z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C2 H5 N5, 0.5(C6 H2 N14 O12, H2 O1, C1 H4 O1'
_chemical_formula_sum            'C6 H11 N12 O8'
_chemical_formula_weight         379.27
_chemical_name_systematic
; 
 1,2,4-triazole-3,5-diamine (E)-1,2-bis(3-(trinitromethyl)-1H-1,2,4-
 triazol-5-yl)diazene methanol hydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-09-07
_audit_creation_method
'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                77.063(19)
_cell_angle_beta                 79.437(19)
_cell_angle_gamma                85.652(18)
_cell_formula_units_Z            2
_cell_length_a                   6.041(10)
_cell_length_b                   8.879(14)
_cell_length_c                   14.65(2)
_cell_measurement_temperature    100(2)
_cell_volume                     752(2)
_computing_cell_refinement       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_reduction
;
Bruker SAINT v7.68A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)
;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1486
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3921
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                750
_reflns_number_total             1543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja208990z_si_001.cif
_cod_data_source_block           shrv130
_cod_database_code               4107197