Asymmetrically substituted 5,5'-bistriazoles - nitrogen-rich materials with various energetic functionalities.
Dippold, Alexander A.; Klapötke, Thomas M; Oswald, Michaela; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11136–11145; doi:10.1039/c3dt51205c

data_7021773
_publ_section_title
;
 Asymmetrically substituted 5,5'-bistriazoles - nitrogen-rich materials
 with various energetic functionalities.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11136
_journal_page_last               11145
_journal_paper_doi               10.1039/c3dt51205c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C4 H3 N9 O4, 4(H2 O)'
_chemical_formula_sum            'C4 H11 N9 O8'
_chemical_formula_weight         313.186
_chemical_name_common            NNBT
_chemical_name_systematic
3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Jul 20 13:22:22 2012'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.636(13)
_cell_angle_beta                 101.777(13)
_cell_angle_gamma                94.022(11)
_cell_formula_units_Z            2
_cell_length_a                   6.3329(9)
_cell_length_b                   8.5362(11)
_cell_length_c                   12.685(2)
_cell_measurement_reflns_used    895
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.5024
_cell_measurement_theta_min      4.1417
_cell_volume                     629.30(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
1 omega -1.00 103.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 32.0000 79.0000 0.0000 104

2 omega -1.00 103.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- 32.0000 79.0000 120.0000 104

3 omega -65.00 39.00 1.0000 18.0000
omega____ theta____ kappa____ phi______ frames
- -32.0000 80.0000 250.0000 104

;
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0282573000
_diffrn_orient_matrix_UB_12      0.0494500000
_diffrn_orient_matrix_UB_13      0.0503538000
_diffrn_orient_matrix_UB_21      -0.0622655000
_diffrn_orient_matrix_UB_22      -0.0716221000
_diffrn_orient_matrix_UB_23      0.0010667000
_diffrn_orient_matrix_UB_31      0.0932688000
_diffrn_orient_matrix_UB_32      -0.0167942000
_diffrn_orient_matrix_UB_33      0.0340294000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3194
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.15
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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    1.6529(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0875P)^2^+0.1155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                1743
_reflns_number_total             2373
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51205c.txt
_cod_data_source_block           manuscript
_cod_original_cell_volume        629.27(16)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7021773