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_7244595
_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         '2(C32 H16 N8 Sb), I8 Sb2, Br3 Sb'
_chemical_formula_sum            'C64 H32 Br3 I8 N16 Sb5'
_chemical_formula_weight         2888.73
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.64(2)
_cell_angle_beta                 96.89(2)
_cell_angle_gamma                113.93(2)
_cell_formula_units_Z            2
_cell_length_a                   14.399(2)
_cell_length_b                   15.344(3)
_cell_length_c                   18.992(3)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      2.829
_cell_volume                     3757.4(13)
_computing_cell_refinement
;
CrysAlis Red 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis CCD 1.171.38.43 (Rigaku Oxford Diffraction, 2015
;
_computing_data_reduction
;
CrysAlis Red 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lusterous dark violet'
_exptl_crystal_density_diffrn    2.553
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7721
_reflns_number_total             14738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra00215a2.cif
_cod_data_source_block           SbPcIBr1
_cod_original_cell_volume        3757.4(12)
_cod_database_code               7244595
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.285
_shelx_estimated_absorpt_t_max   0.616
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              19066