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Crystalline chalcogenazinoquinolinium monoiodides, where the chalcogen atom is oxygen and sulfur, were studied using a combination of X-ray diffraction, Raman and UV-vis spectroscopies and photoluminescence experimental techniques. Periodic quantum-chemical calculations were performed to characterize the features of electronic structure and vibrational assignment. X-ray diffraction and Raman spectroscopy experiments consistently reveal phase transition of thia­zinoquinolinium monoiodide at low temperatures with the decrease of symmetry to P1. The luminescence study for oxazinoquinolinium monoiodide reveals the excitation maximum at 532 nm and emission at 650 nm with significantly higher intensity than for the thia­zinoquinolinium derivative. The studied chalcogenazinoquinolinium monoiodides demonstrate high values of Stokes shift up to 150 nm.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520621004571/xk5079sup1.cif
KB02_RT datablock for structure TQ at 100K, KB02_293 K datablock for structure TQ at 293K and datablock KB01 for structure OQ at 100K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004571/xk5079KB02_RTsup2.hkl
Structure factors for structure TQ at 100(2)K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004571/xk5079KB02_100Ksup3.hkl
Structure factors for structure TQ at 293(2)K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520621004571/xk5079KB01sup4.hkl
Structure factors for structure OQ at 100(2)K

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520621004571/xk5079sup5.pdf
Tables S1 to S5 and Figs. S1 to S5

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2052520621004571/xk5079KB01sup6.cml
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2052520621004571/xk5079KB02_RTsup7.cml
Supplementary material

CCDC references: 2080938; 2080939; 2080940


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