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_7236371
_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_formula_moiety         '0.5(C8 H12 K2 N18 O12)'
_chemical_formula_sum            'C4 H6 K N9 O6'
_chemical_formula_weight         315.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-29
_audit_creation_method
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-07-01 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.333(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0656(18)
_cell_length_b                   6.8365(8)
_cell_length_c                   19.3505(16)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    105.5
_cell_measurement_theta_max      29.2332
_cell_measurement_theta_min      3.1545
_cell_volume                     2253.8(4)
_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
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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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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      105.5
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -10.00   33.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   37.0000  120.0000 43

  2 omega  -30.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148   65.0000  152.0000 27

  3 omega   -8.00   18.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8148 -115.0000  -41.0000 26

  4 omega  -50.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -37.0000 -180.0000 97

  5 omega  -48.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9711  -77.0000  150.0000 99
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0064953000
_diffrn_orient_matrix_UB_12      0.1021224000
_diffrn_orient_matrix_UB_13      -0.0025987000
_diffrn_orient_matrix_UB_21      -0.0258562000
_diffrn_orient_matrix_UB_22      -0.0057429000
_diffrn_orient_matrix_UB_23      0.0272978000
_diffrn_orient_matrix_UB_31      0.0320190000
_diffrn_orient_matrix_UB_32      0.0175059000
_diffrn_orient_matrix_UB_33      0.0243756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10970
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91908
_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_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0572P)^2^+12.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                3225
_reflns_number_total             4426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta08376e2.cif
_cod_data_source_block           exp_4290
_cod_database_code               7236371
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32