Azidoformamidinium and 5-aminotetrazolium dinitramide—two highly energetic isomers with a balanced oxygen content
Klapötke, Thomas M.; Stierstorfer, Jörg; Dalton Transactions  (2009) –; doi:10.1039/b811767e

data_7000352
_publ_section_title
;
 Azidoformamidinium and 5-aminotetrazolium dinitramide---two highly
 energetic isomers with a balanced oxygen content
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/b811767e
_journal_year                    2009
_chemical_formula_moiety         'C H3 N4, Cl O4'
_chemical_formula_sum            'C H3 Cl N4 O4'
_chemical_formula_weight         170.52
_chemical_name_common            'Tetrazolium Perchlorate'
_chemical_name_systematic        'Tetrazolium Perchlorate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Jun 26 15:28:00 2008'
;
_audit_creation_method           SHELXL-97
_audit_update_record             26-05-2008
_cell_angle_alpha                90.00
_cell_angle_beta                 92.073(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9338(4)
_cell_length_b                   7.4893(5)
_cell_length_c                   15.1744(10)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4083
_cell_measurement_theta_min      3.8185
_cell_volume                     560.34(7)
_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      200
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0223968212
_diffrn_orient_matrix_UB_12      -0.0306317233
_diffrn_orient_matrix_UB_13      0.0433391988
_diffrn_orient_matrix_UB_21      -0.1365622296
_diffrn_orient_matrix_UB_22      -0.0199738772
_diffrn_orient_matrix_UB_23      -0.0124504030
_diffrn_orient_matrix_UB_31      0.0390725487
_diffrn_orient_matrix_UB_32      -0.0874000212
_diffrn_orient_matrix_UB_33      -0.0123301977
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.82
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.96000
_exptl_absorpt_correction_T_min  0.89746
_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    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1071
_reflns_number_total             1231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811767e.txt
_cod_data_source_block           dx264
_cod_original_formula_sum        'C1 H3 Cl N4 O4'
_cod_database_code               7000352