Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides
Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław; Acta Crystallographica Section C 76 (2020) 468–475; doi:10.1107/S2053229620005525

data_2022138
_publ_section_title
;
 Impact of the anion and chalcogen on the crystal structure and properties
 of 4,6-dimethyl-2-pyrimido(thio)nium halides
;
_journal_coeditor_code           WP3004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              468
_journal_page_last               475
_journal_paper_doi               10.1107/S2053229620005525
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C6 H9 N2 S +, Br -'
_chemical_formula_moiety         'C6 H9 N2 S +, Br -'
_chemical_formula_sum            'C6 H9 Br N2 S'
_chemical_formula_weight         221.12
_chemical_name_common            '4,6-Dimethyl-2-pyrimidothionium bromide'
_chemical_name_systematic
;
4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bromide
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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;
X-AREA (Stoe & Cie, 2009)
;
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X-AREA (Stoe & Cie, 2009)
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X-RED32 (Stoe & Cie, 2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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;
[X-RED32 (Stoe & Cie, 2009), analogous to Coppens (1970)]
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'w=1/[\s^2^(Fo^2^)+(0.1393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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