Thermal stabilization of energetic materials by the aromatic nitrogen-rich 4,4′,5,5′-tetraamino-3,3′-bi-1,2,4-triazolium cation
Klapötke, Thomas M.; Schmid, Philipp. C.; Schnell, Simon; Stierstorfer, Jörg; Journal of Materials Chemistry A 3 (2015) 2658–; doi:10.1039/C4TA05964F

data_7235822
_publ_section_title
;
 Thermal stabilization of energetic materials by the aromatic
 nitrogen-rich
 4,4&#x2032;,5,5&#x2032;-tetraamino-3,3&#x2032;-bi-1,2,4-triazolium cation
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              2658
_journal_paper_doi               10.1039/C4TA05964F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C4 H10 N10, 2(N3 O4)'
_chemical_formula_sum            'C4 H10 N16 O8'
_chemical_formula_weight         410.28
_chemical_name_common            '5,5-bis(3,4-diaminotriazolium) dinitramide'
_chemical_name_systematic        '5,5-bis(3,4-diaminotriazolium) dinitramide'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
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;
'Fri May 16 07:00:02 2014'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_audit_update_record
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2014-10-14 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.717(6)
_cell_angle_beta                 107.340(6)
_cell_angle_gamma                112.140(7)
_cell_formula_units_Z            1
_cell_length_a                   6.5168(5)
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_cell_length_c                   8.5072(6)
_cell_measurement_reflns_used    2333
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.6020
_cell_measurement_theta_min      5.1010
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_molecular_graphics
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'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
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_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
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_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_device       'CCD camera on \k-goniostat'
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_diffrn_orient_matrix_UB_11      0.0240907000
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_diffrn_orient_matrix_UB_31      0.1033489000
_diffrn_orient_matrix_UB_32      0.0382502000
_diffrn_orient_matrix_UB_33      -0.0201628000
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.45
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
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_exptl_absorpt_coefficient_mu    0.171
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_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1320
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta05964f2.cif
_cod_data_source_block           jx139
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