Why does the cyclic pentazolate anion fail to undergo N-oxidization in oxone solution?
Xu, Ze; Jiang, Shuaijie; Hou, Tianyang; Zhang, Xiaopeng; Lu, Ming; Xu, Yuangang; New Journal of Chemistry 47 (2023) 5616–5620; doi:10.1039/D3NJ00215B

data_7062337
_publ_section_title
;
 Why does the cyclic pentazolate anion fail to undergo N-oxidization in
 oxone solution?
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5616
_journal_page_last               5620
_journal_paper_doi               10.1039/D3NJ00215B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C4 H7 N5 Na2 O4'
_chemical_formula_sum            'C4 H7 N5 Na2 O4'
_chemical_formula_weight         235.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-01
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-09-19 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                71.886(4)
_cell_angle_beta                 71.147(4)
_cell_angle_gamma                82.079(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8450(7)
_cell_length_b                   7.2316(7)
_cell_length_c                   10.2686(10)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      2.966
_cell_volume                     456.79(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2047
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.966
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0690 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9149.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0242P)^2^+0.6514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1818
_reflns_number_total             2047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj00215b2.cif
_cod_data_source_block           22019499339_0m_tw
_cod_depositor_comments          'Adding full bibliography for 7062337.cif.'
_cod_original_cell_volume        456.80(8)
_cod_database_code               7062337
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.841(3)
 0.159(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
3.b Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              54505
_olex2_submission_special_instructions 'No special instructions were received'