Amination of energetic anions: high-performing energetic materials.
Klapötke, Thomas M; Piercey, Davin G.; Stierstorfer, Jörg; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9451–9459; doi:10.1039/c2dt30684k

data_7019819
_publ_section_title
;
 Amination of energetic anions: high-performing energetic materials.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9451
_journal_page_last               9459
_journal_paper_doi               10.1039/c2dt30684k
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        1-Trinitroethylamino-tetrazole
_chemical_formula_moiety         ' C3 H4 N8 O6'
_chemical_formula_sum            'C3 H4 N8 O6'
_chemical_formula_weight         248.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Fri Jan 21 16:41:00 2011'
;
_audit_creation_method           SHELXL-97
_audit_update_record             1-Trinitroethylamino-tetrazole
_cell_angle_alpha                90.00
_cell_angle_beta                 96.124(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9097(5)
_cell_length_b                   7.7761(4)
_cell_length_c                   11.7846(6)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.4889
_cell_measurement_theta_min      4.3446
_cell_volume                     902.93(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
;
_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-92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0383873458
_diffrn_orient_matrix_UB_12      0.0318112243
_diffrn_orient_matrix_UB_13      0.0430726957
_diffrn_orient_matrix_UB_21      -0.0605582859
_diffrn_orient_matrix_UB_22      -0.0281012254
_diffrn_orient_matrix_UB_23      -0.0321631944
_diffrn_orient_matrix_UB_31      0.0059248270
_diffrn_orient_matrix_UB_32      -0.0808529608
_diffrn_orient_matrix_UB_33      0.0280747051
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.36
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.99000
_exptl_absorpt_correction_T_min  0.91738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SCALE3 ABSPACK - An Oxford Diffraction program (1.0.4,gui:1.0.3)
(C) 2005 Oxford Diffraction Ltd.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0348
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                1139
_reflns_number_total             1574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30684k.txt
_cod_data_source_block           gx037
_cod_original_cell_volume        902.92(8)
_cod_original_formula_sum        ' C3 H4 N8 O6'
_cod_database_code               7019819