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_7062914
_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 H3 N9 O5'
_chemical_formula_sum            'C4 H3 N9 O5'
_chemical_formula_weight         257.15
_chemical_name_systematic
6-nitroamino-3-nitroimino-8-oxo-7,8-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazine
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-06
_audit_creation_method
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.188(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.078(6)
_cell_length_b                   6.215(5)
_cell_length_c                   8.920(7)
_cell_measurement_reflns_used    509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      3.09
_cell_volume                     437.7(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0588
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2468
_diffrn_reflns_point_group_measured_fraction_full 0.829
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.670
_diffrn_reflns_theta_min         2.336
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.620
_reflns_number_gt                1049
_reflns_number_total             1658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05248f2.cif
_cod_data_source_block           lz002_1_0m
_cod_depositor_comments
'Adding full bibliography for 7062914--7062915.cif.'
_cod_database_code               7062914
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5(0.039) H6(0.039) H9(0.043)
 Fixed X: H5(0.897254) H6(0.743623) H9(0.61677)
 Fixed Y: H5(0.624098) H6(0.848031) H9(0.239185)
 Fixed Z: H5(0.11237) H6(0.727404) H9(0.096559)
;
_shelx_res_checksum              71613
_shelx_hkl_checksum              76496
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'