Host-guest Energetic Materials: a Promising Strategy of Incorporating Small Insensitive Molecule into the Lattice Cavities of 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurtzitane to Enhance the Safety on the Premise of Maintaining the Excellent Energy Density
Sun, Shanhu; Wang, Zhiqiang; Zhang, Haobin; Song, Xiaomin; Jin, Dengyu; Xu, Jinjiang; Sun, Jie; CrystEngComm  (2022) –; doi:10.1039/D2CE00199C

data_7244679
_publ_section_title
;
 Host-guest Energetic Materials: a Promising Strategy of Incorporating
 Small Insensitive Molecule into the Lattice Cavities of 2, 4, 6, 8, 10,
 12-Hexanitrohexaazaisowurtzitane to Enhance the Safety on the Premise of
 Maintaining the Excellent Energy Density
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00199C
_journal_year                    2022
_chemical_formula_moiety         '2(C6 H6 N12 O12), C H2 O2'
_chemical_formula_sum            'C13 H14 N24 O26'
_chemical_formula_weight         922.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-13 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.762(2)
_cell_length_b                   13.320(3)
_cell_length_c                   23.532(6)
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.73
_cell_volume                     3059.9(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         1.731
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.6986.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0497P)^2^+3.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2742
_reflns_number_total             3564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00199c2.cif
_cod_data_source_block           a
_cod_database_code               7244679
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O14-C7 \\sim C7-O13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O14(0.5) O13(0.5) H13(0.5) C7(0.5) H7(0.5)
5.a Riding coordinates:
 O13(H13)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C1(H1), C3(H3), C5(H5)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7)
;
_shelx_res_checksum              41456
_shelx_hkl_checksum              22408
_olex2_submission_special_instructions 'No special instructions were received'