Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric NO~2~(lone pair)···NO~2~(π-hole) supramolecular bonding
Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Krautscheid, Harald; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006762

data_2022130
_publ_section_title
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 Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric
 NO~2~(lone pair)&#x00B7;&#x00B7;&#x00B7;NO~2~(\p-hole) supramolecular
 bonding
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_journal_coeditor_code           VP3006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006762
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C9 H12 N4 O6'
_chemical_formula_moiety         'C9 H12 N4 O6'
_chemical_formula_sum            'C9 H12 N4 O6'
_chemical_formula_weight         272.23
_chemical_name_common
;
3,5,7-Trinitro-1-azaadamantane
;
_chemical_name_systematic
;
2,5,7-Trinitro-1-azatricyclo[3.3.1.13.7]decane
;
_space_group_crystal_system      trigonal
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;
IPDS (Stoe & Cie, 2000)
;
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;
IPDS (Stoe & Cie, 2000)
;
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IPDS (Stoe & Cie, 2000)
;
_computing_molecular_graphics
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DIAMOND (Brandenburg, 1999)
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WinGX (Farrugia, 1999)
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SHELXL2018 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Stoe Image plate diffraction system IPDS-2T'
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;
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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