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_4135603
_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, K'
_chemical_formula_sum            'C K N5 O3'
_chemical_formula_weight         169.16
_chemical_name_common            'potassium nitro-carbamoyl-azide'
_chemical_name_systematic
;
potassium nitro-carbamoyl-azide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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'
_audit_creation_date
;
'Wed Feb 08 14:52:38 2017'
;
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 97.155(5)
_cell_angle_gamma                90
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_cell_length_c                   7.0382(3)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.2820
_cell_measurement_theta_min      4.5790
_cell_volume                     555.37(5)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
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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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -25.00   66.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000   60.0000 91

  2 omega  -23.00   75.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 98

  3 omega   32.00   68.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000 -180.0000 36

  4 omega  -95.00  -36.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000  -30.0000 59

  5 omega  -97.00  -55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000  -60.0000 42

  6 omega   37.00   91.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000 -150.0000 54

  7 omega   35.00  110.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000 -120.0000 75

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0505942000
_diffrn_orient_matrix_UB_12      0.0408220000
_diffrn_orient_matrix_UB_13      -0.0508907000
_diffrn_orient_matrix_UB_21      0.0239087000
_diffrn_orient_matrix_UB_22      0.0324652000
_diffrn_orient_matrix_UB_23      0.0852548000
_diffrn_orient_matrix_UB_31      0.0873472000
_diffrn_orient_matrix_UB_32      -0.0325668000
_diffrn_orient_matrix_UB_33      0.0212301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4095
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         4.283
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98296
_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    2.023
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0304P)^2^+0.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                956
_reflns_number_total             1092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12507_si_001.cif
_cod_data_source_block           mx055
_cod_database_code               4135603
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-4
_shelx_res_checksum              37308
_shelx_hkl_checksum              39429