Energetic aminated-azole assemblies from intramolecular and intermolecular N-HO and N-HN hydrogen bonds.
He, Chunlin; Yin, Ping; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.; Chemical communications (Cambridge, England) 52 (2016) 8123–8126; doi:10.1039/c6cc03833f

data_7124688
_publ_section_title
;
 Energetic aminated-azole assemblies from intramolecular and
 intermolecular N-HO and N-HN hydrogen bonds.
;
_journal_issue                   52
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8123
_journal_page_last               8126
_journal_paper_doi               10.1039/c6cc03833f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C2 H4 N6 O2'
_chemical_formula_sum            'C2 H4 N6 O2'
_chemical_formula_weight         144.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-11 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.23
_cell_volume                     1114.55(13)
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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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'SHELXL-2014/7 (Sheldrick, 2014) within WINGX (Farrugia, 2012)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.049
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_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0279
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.8217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0738
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_reflns_number_gt                1128
_reflns_number_total             1285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03833f2.cif
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_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.993