Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family.
Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg; Journal of the American Chemical Society 143 (2021) 1323–1327; doi:10.1021/jacs.0c12507

data_4135605
_publ_section_title
;
 Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but
 Highly Energetic Member of the Carbonyl Azide Family.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1323
_journal_page_last               1327
_journal_paper_doi               10.1021/jacs.0c12507
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         '	C N5 O3, H4 N'
_chemical_formula_sum            'C H4 N6 O3'
_chemical_formula_weight         148.10
_chemical_name_common            'ammonium nitraminocarbonyl azide'
_chemical_name_systematic        'ammonium nitraminocarbonyl azide'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-08-20
_audit_creation_method           SHELXL-2018/3
_audit_update_record             2020-09-16
_cell_angle_alpha                67.848(6)
_cell_angle_beta                 72.382(5)
_cell_angle_gamma                80.022(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6353(3)
_cell_length_b                   6.8575(4)
_cell_length_c                   7.0924(5)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      31.7190
_cell_measurement_theta_min      3.1790
_cell_volume                     284.24(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -43.00  41.00   1.00   25.00    --   24.62 -57.00 -60.00   84
  2  \w    -25.00   5.00   1.00   25.00    --   24.62 118.00 132.35   30
  3  \w    -28.00   0.00   1.00   25.00    --   24.62 124.00 -87.58   28
  4  \w    -22.00  10.00   1.00   25.00    --   24.62 112.00  52.42   32
  5  \w      5.00  94.00   1.00   25.00    --   24.62  37.00-180.00   89
  6  \w    -20.00  64.00   1.00   25.00    --   24.62 -99.00 -90.00   84
  7  \w      8.00  92.00   1.00   25.00    --   24.62  57.00-180.00   84
  8  \w      5.00  94.00   1.00   25.00    --   24.62  37.00  90.00   89
  9  \w    -43.00 -18.00   1.00   25.00    --   24.62 -57.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0432219000
_diffrn_orient_matrix_UB_12      0.1002040000
_diffrn_orient_matrix_UB_13      -0.0478615000
_diffrn_orient_matrix_UB_21      -0.0192996000
_diffrn_orient_matrix_UB_22      0.0081926000
_diffrn_orient_matrix_UB_23      0.1008074000
_diffrn_orient_matrix_UB_31      0.1019591000
_diffrn_orient_matrix_UB_32      -0.0491955000
_diffrn_orient_matrix_UB_33      0.0072923000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3026
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.212
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+0.0582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1000
_reflns_number_total             1162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12507_si_001.cif
_cod_data_source_block           px300
_cod_database_code               4135605
_shelx_res_checksum              16019
_shelx_hkl_checksum              59063