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_4135602
_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 H2 N5 Na O4'
_chemical_formula_sum            'C H2 N5 Na O4'
_chemical_formula_weight         171.07
_chemical_name_common            'sodium nitrocarbamoylazide monohydrate'
_chemical_name_systematic
;
sodium nitrocarbamoylazide monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_audit_creation_date
;
'Tue Jan 24 20:30:13 2017'
;
_audit_creation_method           SHELXL-2013
_audit_update_record             25.01.2017
_cell_angle_alpha                90
_cell_angle_beta                 105.130(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9484(9)
_cell_length_b                   3.6295(2)
_cell_length_c                   14.0899(10)
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.1770
_cell_measurement_theta_min      5.1820
_cell_volume                     589.85(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   21.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  -90.0000 52

  2 omega    3.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   38.0000  150.0000 94

  3 omega   29.00   75.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  150.0000 46

  4 omega  -46.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -19.0000  150.0000 119

  5 omega   44.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  120.0000 64

  6 omega  -76.00  -34.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000 -150.0000 42

  7 omega  -90.00  -64.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000    0.0000 26

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0078374000
_diffrn_orient_matrix_UB_12      0.0864074000
_diffrn_orient_matrix_UB_13      -0.0429655000
_diffrn_orient_matrix_UB_21      0.0344726000
_diffrn_orient_matrix_UB_22      -0.1505754000
_diffrn_orient_matrix_UB_23      -0.0076487000
_diffrn_orient_matrix_UB_31      -0.0503550000
_diffrn_orient_matrix_UB_32      -0.0896354000
_diffrn_orient_matrix_UB_33      -0.0285047000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4048
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.989
_diffrn_reflns_theta_min         5.198
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       rod
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                948
_reflns_number_total             1157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12507_si_001.cif
_cod_data_source_block           mx033
_cod_database_code               4135602
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-4
_shelx_res_checksum              64238
_shelx_hkl_checksum              6721