Methyl nitrate energetic compounds based on bicyclic scaffolds of furazan–isofurazan (isoxazole): syntheses, crystal structures and detonation performances
Xue, Qi; Bi, Fuqiang; Luo, Yifen; Zhang, Jiarong; Yang, Kaidi; Wang, Bozhou; Xue, Ganglin; RSC Advances 12 (2022) 7712–7719; doi:10.1039/D2RA00215A

data_7244596
_publ_section_title
;
 Methyl nitrate energetic compounds based on bicyclic scaffolds of
 furazan--isofurazan (isoxazole): syntheses, crystal structures and
 detonation performances
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7712
_journal_page_last               7719
_journal_paper_doi               10.1039/D2RA00215A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C5 H2 N7 O7, H4 N'
_chemical_formula_sum            'C5 H6 N8 O7'
_chemical_formula_weight         290.18
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.405(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3710(8)
_cell_length_b                   9.1833(4)
_cell_length_c                   7.7679(4)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.12
_cell_measurement_theta_min      2.88
_cell_volume                     1096.16(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7421
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.669
_diffrn_reflns_theta_min         2.876
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.1181.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.468
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0905
_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^)+(0.1341P)^2^+1.5878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1820
_reflns_number_total             2161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00215a2.cif
_cod_data_source_block           cu_0823_10_0ma
_cod_database_code               7244596
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.869
_shelx_estimated_absorpt_t_min   0.761
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N8-H8C = N8-H8B = N8-H8A
 0.88 with sigma of 0.00001
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N3)
Uanis(O4) = Uanis(N3) = Uanis(N2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
;
_shelx_res_checksum              62929
_olex2_submission_special_instructions 'No special instructions were received'