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_7055512
_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         'C8 H10 N12 O8'
_chemical_formula_sum            'C8 H10 N12 O8'
_chemical_formula_weight         402.28
_chemical_melting_point          225
_chemical_name_common            DNBTdinap
_chemical_name_systematic
;
 5,5-bis(1-(2-aza-2-nitropropanyl)-3-nitro-1,2,4-triazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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;
2016-04-15 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.184(9)
_cell_angle_gamma                90.00
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_cell_measurement_reflns_used    956
_cell_measurement_temperature    173(2)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics
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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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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0317
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_diffrn_reflns_limit_k_min       -7
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_exptl_absorpt_coefficient_mu    0.151
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
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_refine_ls_number_reflns         1472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0627
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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^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1102
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6nj00202a2.cif
_cod_data_source_block           gx685
_cod_depositor_comments
'Adding full bibliography for 7055507--7055518.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7055512