1,3-Bis(nitroimido)-1,2,3-triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials
Thomas M. Klapötke; Christian Petermayer; Davin G. Piercey; Jörg Stierstorfer; Journal of the American Chemical Society 134 (2012) 20827–20836; doi:10.1021/ja310384y

data_4119050
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         '+49 89 2180 77492'
_publ_contact_author_name        'Thomas M. Klapo\"tke'
_publ_contact_author_phone       '+49 89 2180 77491'
_publ_section_title
;
 1,3-Bis(nitroimido)-1,2,3-triazolate Anion, the N-Nitroimide Moiety, and
 the Strategy of Alternating Positive and Negative Charges in the Design
 of Energetic Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20827
_journal_page_last               20836
_journal_paper_doi               10.1021/ja310384y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C2 H2 N7 O4, H5 N2 '
_chemical_formula_sum            'C2 H7 N9 O4'
_chemical_formula_weight         221.17
_chemical_name_common
'hydrazinium 1,3-di(nitroimide)-1,2,3-triazolate'
_chemical_name_systematic
'hydrazinium 1,3-di(nitroimide)-1,2,3-triazolate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joerg Stierstorfer'
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'Sat Jul 28 11:21:44 2012'
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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CrysAlisPro, Agilent Technologies,
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1029
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+1.5371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
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_reflns_threshold_expression     >2sigma(I)
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