Bis[3-(5-nitroimino-1,2,4-triazolate)]-Based Energetic Salts: Synthesis and Promising Properties of a New Family of High-Density Insensitive Materials
Ruihu Wang; Hongyan Xu; Yong Guo; Rongjian Sa; Jean'ne M. Shreeve; Journal of the American Chemical Society 132 (2010) 11904–11905; doi:10.1021/ja1055033

data_4102976
_publ_section_title
;
 Bis[3-(5-nitroimino-1,2,4-triazolate)]-Based Energetic Salts: Synthesis
 and Promising Properties of a New Family of High-Density Insensitive
 Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11904
_journal_page_last               11905
_journal_paper_doi               10.1021/ja1055033
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C2 H4 N5 O3'
_chemical_formula_weight         146.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.536(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.250(4)
_cell_length_b                   17.886(10)
_cell_length_c                   6.314(4)
_cell_measurement_temperature    173(2)
_cell_volume                     547.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4630
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.161
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1246
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.608
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.1609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                948
_reflns_number_total             1246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1055033_si_002.cif
_cod_data_source_block           d:\wrh\ui\bta\w
_cod_database_code               4102976