Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H- 1,2,4-triazole-3,5-diyl)diacetate

被引：0

作者：

Vynohradov, Oleksandr S. ^{[1
]}

Vashchenko, Oleksandr V. ^{[1
]}

Khomenko, Dmytro M. ^{[1
,3
]}

Doroshchuk, Roman O. ^{[1
,3
]}

Raspertova, Ilona V. ^{[1
]}

Lampeka, Rostyslav D. ^{[1
]}

Stoica, Alexandru-Constantin ^{[2
]}

机构：

[1] Taras Shevchenko Natl Univ Kyiv, Dept Chem, Volodymyrska Str 64-13, UA-01601 Kiev, Ukraine

[2] PetruPoni Inst Macromol Chem, Aleea Gr,Ghica Voda 41A, Iasi 700487, Romania

[3] Enamine Ltd, Winston Churchill St 78, UA-02094 Kiev, Ukraine

来源：

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS | 2024年 / 80卷

关键词：

copper; copper(II) complex; crystal structure; 1,2,4-triazole; Hirshfeld surface analysis; LIGANDS; ACID; CLEAVAGE;

D O I：

10.1107/S2056989024008259

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The title compound, bis[mu-2,2 '-(4H-1,2,4-triazole-3,5-diyl)diacetato]bis[diaqua-copper(II)] dihydrate, [Cu-2(C6H5N3O4)(2)(H2O)(4)]center dot 2H(2)O, is a dinuclear octahedral Cu-II triazole-based complex. The central copper atoms are hexaco-ordinated by two nitrogen atoms in the equatorial positions, two equatorial oxygen atoms of two carboxylate substituents in position 3 and 5 of the 1,2,4-triazole ring, and two axial oxygen atoms of two water molecules. Two additional solvent water molecules are linked to the title molecule by O-H center dot center dot center dot N and O center dot center dot center dot H-O hydrogen bonds. The crystal structure is built up from the parallel packing of discrete supramolecular chains running along the a-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H center dot center dot center dot O/O center dot center dot center dot H (53.5%), H center dot center dot center dot H (28.1%), O center dot center dot center dot O (6.3%) and H center dot center dot center dot C/C center dot center dot center dot H (6.2%) interactions. The crystal studied was twinned by a twofold rotation around [100].

引用

页码：976 / +

页数：9

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