The energetic 3-trinitromethyl-5-nitramino-1H-1,2,4-triazole and nitrogen-rich salts
Hermann, Tobias S.; Klapötke, Thomas M.; Krumm, Burkhard; Stierstorfer, Jörg; New J. Chem. 41 (2017) 3068–; doi:10.1039/C7NJ00695K

data_7056071
_publ_section_title
;
 The energetic 3-trinitromethyl-5-nitramino-1H-1,2,4-triazole and
 nitrogen-rich salts
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              3068
_journal_paper_doi               10.1039/C7NJ00695K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C3 H2 N8 O8'
_chemical_formula_sum            'C3 H2 N8 O8'
_chemical_formula_weight         278.13
_chemical_name_common            5-trinitromethyl-3-nitraminotriazole
_chemical_name_systematic
;
5-trinitromethyl-3-nitraminotriazole
;
_space_group_IT_number           14
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'Wed Oct 21 15:34:53 2015'
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2016-08-31 deposited with the CCDC.
2017-03-12 downloaded from the CCDC.
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_cell_angle_alpha                90
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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  1 omega  -46.00   96.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -19.0000   60.0000 142

  2 omega   53.00   81.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000    0.0000 28

  3 omega   40.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000  -30.0000 69

  4 omega   -9.00   75.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -30.0000 84

  5 omega   73.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000 -120.0000 38

  6 omega -101.00   -3.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000   60.0000 98

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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         4.386
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.192
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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    1.956
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1746
_reflns_number_total             1958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00695k2.cif
_cod_data_source_block           kx389
_cod_depositor_comments          'Adding full bibliography for 7056071.cif.'
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_database_code               7056071
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