Towards improved comprehensive energetic properties by skeleton modification
Li, Jingwen; Zhang, Xun; Wang, Yaxi; Su, Dongshuai; Pang, Siping; He, Chunlin; New Journal of Chemistry 48 (2024) 1067–1070; doi:10.1039/D3NJ05248F

data_7062915
_publ_section_title
;
 Towards improved comprehensive energetic properties by skeleton
 modification
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1067
_journal_page_last               1070
_journal_paper_doi               10.1039/D3NJ05248F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C4 H N9 O5, H2 O, 2(H4 N)'
_chemical_formula_sum            'C4 H11 N11 O6'
_chemical_formula_weight         309.24
_chemical_name_systematic
'Diammonium 6-nitroamino-3-nitroimino-8-oxo-7,8-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazine'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                89.131(4)
_cell_angle_beta                 87.895(4)
_cell_angle_gamma                75.168(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1297(10)
_cell_length_b                   8.7667(11)
_cell_length_c                   16.667(2)
_cell_measurement_reflns_used    1578
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.83
_cell_volume                     1147.5(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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      170.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1850
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_number            4633
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.403
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 12687 reflections, Rint = 0.0565
 (5128 with I > 3sig(I), Rint = 0.0369)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0416P)^2^+1.4961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2778
_reflns_number_total             4633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05248f2.cif
_cod_data_source_block           mo_20221539_0m_4
_cod_depositor_comments
'Adding full bibliography for 7062914--7062915.cif.'
_cod_database_code               7062915
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 N4-H4D = N4-H4C = N4-H4B = N4-H4A
 0.87 with sigma of 0.02
 N11-H11B = N11-H11A = N11-H11C = N11-H11D
 0.87 with sigma of 0.02
 N13-H13D = N13-H13C = N13-H13A = N13-H13B
 0.87 with sigma of 0.02
 O7-H7B = O7-H7A
 0.87 with sigma of 0.02
 H7A-H7B
 1.46 with sigma of 0.02
 O6-H6A = O6-H6B
 0.87 with sigma of 0.02
 N12-H12B = N12-H12D = N12-H12A = N12-H12C
 0.87 with sigma of 0.02
 H12C-H12B
 1.46 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N20(H20), N3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'