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_7123774
_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 H5 N8 O, N O3'
_chemical_formula_sum            'C3 H5 N9 O4'
_chemical_formula_weight         231.16
_space_group_crystal_system      orthorhombic
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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'
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;
2019-03-29 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_reflns_used    2614
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.43
_cell_volume                     848.70(8)
_computing_cell_refinement       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2015.5-2 (Bruker, 2015)'
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;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
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_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_diffrn_measured_fraction_theta_max 0.980
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
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_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    0.162
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear yellow'
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_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.024
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_refine_diff_density_max         0.193
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 586 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0378P)^2^+0.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                1768
_reflns_number_total             2408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04496e2.cif
_cod_data_source_block           shrv701
_cod_database_code               7123774
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              93453
_shelx_hkl_checksum              67024