Synthesis of energetic materials derived from hydroxynitropyrazine
Jiang, Xiu'e; Xu, Zeyu; Fan, Mingren; Wang, Ruihui; Wang, Yi; Zhang, Qinghua; CrystEngComm 28 (2026) 163–168; doi:10.1039/D5CE01009H

data_7251238
_publ_section_title
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 Synthesis of energetic materials derived from hydroxynitropyrazine
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              163
_journal_page_last               168
_journal_paper_doi               10.1039/D5CE01009H
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C4 H8 Li N4 Na O11'
_chemical_formula_sum            'C4 H9 Li N4 Na O11'
_chemical_formula_weight         319.08
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2025-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.324(8)
_cell_angle_beta                 100.963(8)
_cell_angle_gamma                116.811(7)
_cell_formula_units_Z            2
_cell_length_a                   7.8258(19)
_cell_length_b                   8.446(2)
_cell_length_c                   10.152(2)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.72
_cell_volume                     584.7(2)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6269
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.055
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6582.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       blok
_exptl_crystal_F_000             326
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0932
_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^)+(0.1730P)^2^+0.9026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.3104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1321
_reflns_number_total             2386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01009h2.cif
_cod_data_source_block           jxe29_0m
_cod_depositor_comments
'Adding full bibliography for 7251237--7251239.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7251238
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All Li(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O00A-H00F
 1 with sigma of 0.005
 O00A-H00E
 1 with sigma of 0.005
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Rotating group:
 O003(H00A,H00B), O009(H00C,H00D), O00E(H00G,H00H)
;
_shelx_res_checksum              6067
_olex2_submission_special_instructions 'No special instructions were received'