Melt-cast materials: combining the advantages of highly nitrated azoles and open-chain nitramines
Klapötke, Thomas M.; Penger, Alexander; Pflüger, Carolin; Stierstorfer, Jörg; New J. Chem. 40 (2016) 6059–; doi:10.1039/C6NJ00202A

data_7055507
_publ_section_title
;
 Melt-cast materials: combining the advantages of highly nitrated azoles
 and open-chain nitramines
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6059
_journal_paper_doi               10.1039/C6NJ00202A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C5 H6 N6 O6'
_chemical_formula_sum            'C5 H6 N6 O6'
_chemical_formula_weight         246.138
_chemical_name_systematic        1-(3,5-dinitropyrazol-1-yl)-2-nitrazapropane
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_symmetry_space_group_name_Hall  '-P 1'
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;
'Wed Dec 22 14:52:38 2010'
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;
2016-04-15 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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Diamond Version 3.2k (K. Brandenburg, Crystal Impact GbR, Berlin, 2014).
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Diamond Version 3.2k (K. Brandenburg, Crystal Impact GbR, Berlin, 2014).
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;
  1 omega    4.00  100.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   70.0000    0.0000 96

  2 omega    4.00  100.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   70.0000  120.0000 96

  3 omega    4.00  100.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000   70.0000  240.0000 96

  4 omega  -39.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -70.0000    0.0000 95

  5 omega  -39.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -70.0000  120.0000 95

  6 omega  -39.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -70.0000  240.0000 95

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_number            10170
_diffrn_reflns_theta_full        26.37
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_diffrn_reflns_theta_min         4.23
_diffrn_source_current           40
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_exptl_absorpt_coefficient_mu    0.154
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CrysAlisPro, Oxford Diffraction Ltd.,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
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_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
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_refine_ls_extinction_coef       0.0204(18)
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_refine_ls_extinction_method     SHELXL
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_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 7055507--7055518.cif.'
_cod_original_cell_volume        973.06(9)
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