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_7235821
_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_sum            'C6 H14 N18 O4'
_chemical_formula_weight         402.35
_chemical_name_common
'5,5-bis-3,4-diaminotriazolium 5,5-bis(tetrazole-1-oxide) dihydrate'
_chemical_name_systematic
'5,5-bis-3,4-diaminotriazolium 5,5-bis(tetrazole-1-oxide) dihydrate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
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_audit_creation_date
;
'Thu May 15 13:28:04 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)
;
_audit_update_record
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2014-10-14 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    1278
_cell_measurement_temperature    173(2)
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_cell_volume                     806.99(12)
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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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;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
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_diffrn_orient_matrix_UB_11      -0.0449886000
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_diffrn_reflns_number            3575
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_diffrn_reflns_theta_min         4.30
_diffrn_source_current           40
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_exptl_absorpt_coefficient_mu    0.139
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;
CrysAlisPro, Agilent Technologies,
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(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    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.223
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_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         1671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0313P)^2^+0.2230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta05964f2.cif
_cod_data_source_block           jx135
_cod_original_cell_volume        806.99(11)
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