3,4-Dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) and its salts: primary and secondary explosives
Fu, Wei; Zhao, Baojing; Zhang, Man; Li, Chuan; Gao, Huiqi; Zhang, Jun; Zhou, Zhiming; Journal of Materials Chemistry A 5 (2017) 5044–; doi:10.1039/C6TA08376E

data_7236374
_publ_section_title
;
 3,4-Dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) and its
 salts: primary and secondary explosives
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              5044
_journal_paper_doi               10.1039/C6TA08376E
_journal_volume                  5
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C4 H2 N9 O4, C H6 N3'
_chemical_formula_sum            'C5 H8 N12 O4'
_chemical_formula_weight         300.23
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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  Olex2 1.1
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2016-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            4
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_cell_length_b                   24.641(2)
_cell_length_c                   5.6882(4)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    107.6
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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)
;
_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
;
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
;
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)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      107.6
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    0.00   73.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000  -30.0000 73

  2 omega   11.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   90.0000 35

  3 omega   60.00   86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   77.0000   90.0000 26

  4 omega  -33.00   40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000  150.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_21      0.0114303000
_diffrn_orient_matrix_UB_22      0.0169847000
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_diffrn_orient_matrix_UB_31      -0.0581393000
_diffrn_orient_matrix_UB_32      -0.0153273000
_diffrn_orient_matrix_UB_33      0.0633037000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97941
_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            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     190
_refine_ls_number_reflns         2159
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_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0339P)^2^+0.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2021
_reflns_number_total             2159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta08376e2.cif
_cod_data_source_block           exp_3774
_cod_original_cell_volume        1158.09(16)
_cod_database_code               7236374
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32