Nitratoethyl-5H-tetrazoles: improving the oxygen balance through application of organic nitrates in energetic coordination compounds.
Gruhne, Michael S.; Lenz, Tobias; Rösch, Markus; Lommel, Marcus; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M; Stierstorfer, Jörg; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10811–10825; doi:10.1039/d1dt01898a

data_7707749
_publ_section_title
;
 Nitratoethyl-5H-tetrazoles: improving the oxygen balance through
 application of organic nitrates in energetic coordination compounds.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10811
_journal_page_last               10825
_journal_paper_doi               10.1039/d1dt01898a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C3 H5 N5 O3'
_chemical_formula_sum            'C3 H5 N5 O3'
_chemical_formula_weight         159.12
_chemical_name_common            1-nitratoethyl-5H-tetrazole
_chemical_name_systematic        1-nitratoethyl-5H-tetrazole
_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   geom
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-12-16
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.473(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8315(6)
_cell_length_b                   6.5682(2)
_cell_length_c                   9.8140(3)
_cell_measurement_reflns_used    8930
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      32.3010
_cell_measurement_theta_min      2.5650
_cell_volume                     1305.85(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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    -53.00  48.00   1.00   10.00    --  -23.84  19.00 -30.00  101
  2  \w    -82.00  -7.00   1.00   10.00    --  -23.84 133.00 166.53   75
  3  \w      6.00  94.00   1.00   10.00    --   24.78  38.00  30.00   88
  4  \w      8.00  92.00   1.00   10.00    --   24.78  57.00  90.00   84
  5  \w    -26.00   2.00   1.00   10.00    --   24.78 120.00 -40.49   28
  6  \w      6.00  94.00   1.00   10.00    --   24.78  38.00 -60.00   88
  7  \w    -20.00  64.00   1.00   10.00    --   24.78 -99.00 120.00   84
  8  \w    -20.00  64.00   1.00   10.00    --   24.78 -99.00  30.00   84
  9  \w    -30.00  -4.00   1.00   10.00    --   24.78 128.00-127.64   26
 10  \w    -43.00  42.00   1.00   10.00    --   24.78 -57.00-150.00   85
 11  \w      6.00  94.00   1.00   10.00    --   24.78  38.00 -90.00   88
 12  \w     35.00  97.00   1.00   10.00    --   24.78-178.00-120.00   62
 13  \w      8.00  92.00   1.00   10.00    --   24.78  57.00-180.00   84
 14  \w    -96.00 -35.00   1.00   10.00    --  -23.84 178.00-150.00   61
 15  \w    -96.00 -39.00   1.00   10.00    --  -23.84-178.00 -30.00   57
 16  \w    -23.00   6.00   1.00   10.00    --   24.78 115.00  39.18   29
 17  \w    -25.00   3.00   1.00   10.00    --   24.78 119.00 152.90   28
 18  \w    -32.00  -4.00   1.00   10.00    --   24.78 131.00  95.16   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0294309000
_diffrn_orient_matrix_UB_12      0.0560596000
_diffrn_orient_matrix_UB_13      -0.0034934000
_diffrn_orient_matrix_UB_21      -0.0177928000
_diffrn_orient_matrix_UB_22      -0.0923347000
_diffrn_orient_matrix_UB_23      -0.0011032000
_diffrn_orient_matrix_UB_31      0.0065149000
_diffrn_orient_matrix_UB_32      0.0012613000
_diffrn_orient_matrix_UB_33      0.0742240000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28160
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.261
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.321
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0215P)^2^+0.9090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2378
_reflns_number_total             2669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01898a2.cif
_cod_data_source_block           px459
_cod_depositor_comments
'Adding full bibliography for 7707739--7707758.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707749
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              21540
_shelx_hkl_checksum              1690