Combination of 5-amino-4-nitro-1,2-dihydro-3<i>H</i>-pyrazol-3-one and azine frameworks for insensitive, heat-resistant energetic materials.
Jiang, Xiu'e; Wang, Ruihui; Fan, Mingren; Song, Siwei; Wang, Yi; Zhang, Qinghua; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7056–7061; doi:10.1039/d5dt00488h

data_7718435
_publ_section_title
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 Combination of 5-amino-4-nitro-1,2-dihydro-3<i>H</i>-pyrazol-3-one and
 azine frameworks for insensitive, heat-resistant energetic materials.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7056
_journal_page_last               7061
_journal_paper_doi               10.1039/d5dt00488h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cl O4, C6 H7 N8 O4'
_chemical_formula_sum            'C6 H7 Cl N8 O8'
_chemical_formula_weight         354.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.350(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0018(2)
_cell_length_b                   17.4218(4)
_cell_length_c                   9.2060(3)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.3980
_cell_measurement_theta_min      5.6900
_cell_volume                     1203.27(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11146
_diffrn_reflns_theta_full        77.21
_diffrn_reflns_theta_max         77.21
_diffrn_reflns_theta_min         5.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                1937
_reflns_number_total             2410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5dt00488h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718434--7718437.cif.'
_cod_database_code               7718435
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a X=CH2 refined with riding coordinates:
 N00G(H00A,H00C), N00H(H00E,H00F)
;
_olex2_submission_special_instructions 'No special instructions were received'