4-Amino-3,5-dinitropyrazolate salts—highly insensitive energetic materials
Zhang, Yanqiang; Huang, Yangen; Parrish, Damon A.; Shreeve, Jean'ne M.; Journal of Materials Chemistry 21 (2011) 6891–; doi:10.1039/c1jm10340g

data_7206059
_publ_section_title
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 4-Amino-3,5-dinitropyrazolate salts---highly insensitive energetic
 materials
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_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6891
_journal_paper_doi               10.1039/c1jm10340g
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C2 H7 N6 1+, C3 H2 N5 O4 1-'
_chemical_formula_sum            'C5 H9 N11 O4'
_chemical_formula_weight         287.23
_chemical_name_common
;1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5-
dinitropyrazol-1-ide
;
_chemical_name_systematic
;
1-amino-4-methyl-1H-tetrazol-5(4H)-iminium 4-amino-3,5-dinitropyrazol-1-ide
;
_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             2010-10-27
_audit_creation_method           'from SHELXTL CIF, local template and enCIFer'
_cell_angle_alpha                79.793(2)
_cell_angle_beta                 85.714(2)
_cell_angle_gamma                74.038(2)
_cell_formula_units_Z            4
_cell_length_a                   6.7105(9)
_cell_length_b                   11.6875(15)
_cell_length_c                   15.534(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1152.4(3)
_computing_cell_refinement       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2010.3-0 (Bruker, 2009)'
_computing_data_reduction
;
Bruker SAINT v7.68A (Bruker, 2009), Bruker XPREP v2008/2 (Bruker, 2008)
;
_computing_molecular_graphics    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_refinement  'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_computing_structure_solution    'Bruker SHELXTL v2008/4 (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10367
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0501P)^2^+0.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4099
_reflns_number_total             4712
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1jm10340g.txt
_cod_data_source_block           shrv139
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206059