Fused rings with N-oxide and -NH2: good combination for high density and low sensitivity energetic materials
Shreeve, Jean'ne M.; Hu, Lu; Yin, Ping; Gao, Haixiang; Imler, Gregory H.; Parrish, Damon A.; Chemical Communications  (2019) –; doi:10.1039/C9CC04496E

data_7123773
_publ_section_title
;
 Fused rings with N-oxide and -NH2: good combination for high density and
 low sensitivity energetic materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04496E
_journal_year                    2019
_chemical_formula_moiety         'C3 H2 N8 O3'
_chemical_formula_sum            'C3 H2 N8 O3'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-29 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.5018(19)
_cell_measurement_reflns_used    2487
_cell_measurement_temperature    150(2)
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_cell_volume                     707.76(16)
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_computing_data_reduction
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_theta_max         30.011
_diffrn_reflns_theta_min         2.628
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_exptl_absorpt_correction_T_min  0.6974
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_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear colorless'
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_exptl_crystal_description       block
_exptl_crystal_F_000             400
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_refine_diff_density_max         0.160
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_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0366P)^2^+0.0584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
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_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                1586
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              6717
_shelx_hkl_checksum              70017