Hydrogen bonds and π–π interactions in two new crystalline phases of methylene blue
Canossa, Stefano; Predieri, Giovanni; Graiff, Claudia; Acta Crystallographica Section E 74 (2018) 587–593; doi:10.1107/S2056989017017881

data_2242478
_publ_section_title
;
 Hydrogen bonds and \p--\p interactions in two new crystalline phases of
 methylene blue
;
_journal_coeditor_code           SU5412
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              587
_journal_page_last               593
_journal_paper_doi               10.1107/S2056989017017881
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H18 N3 S +, Cl -, 2H2 O'
_chemical_formula_moiety         'C16 H18 N3 S +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C16 H22 Cl N3 O2 S'
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_chemical_name_systematic
;
3,7-Bis(dimethylamino)-phenothiazin-5-ium chloride dihydrate
;
_space_group_crystal_system      monoclinic
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
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_computing_cell_refinement
;
SAINT (Bruker, 2015)
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_computing_data_collection
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APEX3 (Bruker, 2015)
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SAINT (Bruker, 2015)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
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SHELXL2014 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'metallic dark green'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2014 (Sheldrick, 2015b)
;
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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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.948