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Copper(I) Thiocyanate Complex with 2-Benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)Pyrimidine: Synthesis, Polymorphism, and Luminescence.

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Title: Copper(I) Thiocyanate Complex with 2-Benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)Pyrimidine: Synthesis, Polymorphism, and Luminescence.
Authors: Skvortsova, S. V.1 (AUTHOR) skvortsova@niic.nsc.ru, Verkhov, F. K.2,3 (AUTHOR)
Source: Journal of Structural Chemistry. Apr2026, Vol. 67 Issue 4, p776-786. 11p.
Subjects: Polymorphism (Crystallography), Luminescence, Coordination compounds, Pyrimidine derivatives, Fluorescence, X-ray crystallography, Coordination polymers, Chemical synthesis
Abstract: A copper(I) thiocyanate complex with 2-benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine (L) is prepared. According to the SC-XRD data, this complex is a ladder-like 1D coordination polymer [Cu2L2(SCN)2]n (P21/c space group). The ladder structure of the polymer is formed by bridging SCN– ions coordinated to Cu+ ions by N and S atoms, while the S atom is coordinated to two Cu+ ions. Thus, SCN– ions in this structure exhibit N,μ-S coordination. The L molecules are coordinated to Cu+ ions in monodentate mode via the N1 atom of the pyrimidine ring. The complex demonstrates green luminescence (λmax = 530 nm). Along with [Cu2L2(SCN)2]n, two other modifications of this complex - α-([CuL(SCN)] MeCN)n (P21/c space group) and β-([CuL(SCN)]·0.5MeCN)n (Aea2 space group) were characterized by SC-XRD, and it was shown that these complexes have a chained zigzag structure due to the N,S-coordination of SCN– ions, while L molecules are coordinated to the Cu+ ions in bidentate-cyclic mode via the N2 atom of the pyrimidine ring and the N4 atom of the pyrazole ring. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:A copper(I) thiocyanate complex with 2-benzylthio-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine (L) is prepared. According to the SC-XRD data, this complex is a ladder-like 1D coordination polymer [Cu2L2(SCN)2]n (P21/c space group). The ladder structure of the polymer is formed by bridging SCN– ions coordinated to Cu+ ions by N and S atoms, while the S atom is coordinated to two Cu+ ions. Thus, SCN– ions in this structure exhibit N,μ-S coordination. The L molecules are coordinated to Cu+ ions in monodentate mode via the N1 atom of the pyrimidine ring. The complex demonstrates green luminescence (λmax = 530 nm). Along with [Cu2L2(SCN)2]n, two other modifications of this complex - α-([CuL(SCN)] MeCN)n (P21/c space group) and β-([CuL(SCN)]·0.5MeCN)n (Aea2 space group) were characterized by SC-XRD, and it was shown that these complexes have a chained zigzag structure due to the N,S-coordination of SCN– ions, while L molecules are coordinated to the Cu+ ions in bidentate-cyclic mode via the N2 atom of the pyrimidine ring and the N4 atom of the pyrazole ring. [ABSTRACT FROM AUTHOR]
ISSN:00224766
DOI:10.1134/S0022476626040062