A novel pentazolate with a delocalized cation and its cocrystal
Zou, Jia; Zhang, Li; Chen, Zhengguo; Li, Haoran; Zhou, Qianzai; Wang, Xinyu; Huang, Ming; Yu, SiJia; Yang, Haijun; New Journal of Chemistry 49 (2025) 10922–10927; doi:10.1039/D5NJ00733J

data_7063853
_publ_section_title
;
 A novel pentazolate with a delocalized cation and its cocrystal
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10922
_journal_page_last               10927
_journal_paper_doi               10.1039/D5NJ00733J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C7 H12 N9 O6), N O3, N5'
_chemical_formula_sum            'C14 H24 N24 O15'
_chemical_formula_weight         768.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-18 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.917(4)
_cell_length_b                   16.287(6)
_cell_length_c                   30.181(10)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.50
_cell_volume                     5858(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89540
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        20.895
_diffrn_reflns_theta_max         20.895
_diffrn_reflns_theta_min         2.501
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       prism
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0881P)^2^+9.8726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2531
_reflns_number_total             3077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00733j2.cif
_cod_data_source_block           aa
_cod_depositor_comments
'Adding full bibliography for 7063853--7063854.cif.'
_cod_original_cell_volume        5858(3)
_cod_database_code               7063853
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Rigid bond restraints
 O11, N19
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
;
_shelx_res_checksum              16709
_shelx_hkl_checksum              98749
_olex2_submission_special_instructions 'No special instructions were received'