Towards improved explosives with a high performance: N-(3,5-dinitro-1H-pyrazol-4-yl)-1H-tetrazol-5-amine and its salts
Zhang, Man; Gao, Huiqi; Li, Chuan; Fu, Wei; Tang, Liwei; Zhou, Zhiming; Journal of Materials Chemistry A 5 (2017) 1769–; doi:10.1039/C6TA07740D

data_7236363
_publ_section_title
;
 Towards improved explosives with a high performance:
 N-(3,5-dinitro-1H-pyrazol-4-yl)-1H-tetrazol-5-amine and its salts
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1769
_journal_paper_doi               10.1039/C6TA07740D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C4 H2 N9 O4, C2 H7 N6'
_chemical_formula_sum            'C6 H9 N15 O4'
_chemical_formula_weight         355.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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  Olex2 1.1
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2016-01-25 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.455(8)
_cell_angle_beta                 79.856(8)
_cell_angle_gamma                82.934(7)
_cell_formula_units_Z            2
_cell_length_a                   6.2881(5)
_cell_length_b                   9.3424(8)
_cell_length_c                   11.2935(11)
_cell_measurement_reflns_used    1450
_cell_measurement_temperature    102.1
_cell_measurement_theta_max      29.4235
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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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_computing_data_reduction
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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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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      102.1
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_diffrn_measurement_details
;
  1 omega  -29.00   54.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -13.2715   37.0000    0.0000 83

  2 omega   -3.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5840   77.0000  -30.0000 48

  3 omega   -8.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5840   77.0000 -150.0000 92

  4 omega   62.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5840 -153.0000  139.0000 27

  5 omega  -49.00   43.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       18.5840  -77.0000   90.0000 92
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_21      -0.0714923000
_diffrn_orient_matrix_UB_22      -0.0518348000
_diffrn_orient_matrix_UB_23      0.0220706000
_diffrn_orient_matrix_UB_31      0.0891133000
_diffrn_orient_matrix_UB_32      -0.0551416000
_diffrn_orient_matrix_UB_33      -0.0072617000
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.00000
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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.
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_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2057
_reflns_number_total             2550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta07740d2.cif
_cod_data_source_block           exp_3247
_cod_database_code               7236363
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32