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_2022139
_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 +, I -'
_chemical_formula_moiety         'C6 H9 N2 S +, I -'
_chemical_formula_sum            'C6 H9 I N2 S'
_chemical_formula_weight         268.11
_chemical_name_common            '4,6-Dimethyl-2-pyrimidothionium iodide'
_chemical_name_systematic
;
4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium iodide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_a                   8.7198(14)
_cell_length_b                   15.095(3)
_cell_length_c                   7.0716(11)
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_cell_volume                     930.8(3)
_computing_cell_refinement
;
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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_exptl_crystal_size_min          0.05
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              50439
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