Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI:10.1107/S2056989025000209

Maksym O. Plutenko , Oleksandr S. Vynohradov , Matti Haukka , Irina A. Golenya , Snizhana V. Gaidai

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Abstract

Structure analysis of the title compound revealed a second polymorph (space group C2/c, Z = 4) with composition [CuCl(C₁₂H₈N₂)₂]⁺ClO₄⁻. Both the cation and anion in this polymorph exhibit point group symmetry 2.

The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C₁₂H₈N₂)₂](ClO₄), is comprised of a mononuclear complex cation [Cu(phen)₂Cl]⁺ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO₄⁻, both with point group symmetry 2. The Cu^II atom has a slightly distorted trigonal–bipyramidal coordination environment, defined by a N₄Cl coordination set with the Cl atom and two N atoms at the equatorial sites. In the crystal, each phen ring is parallel to neighboring phen rings. The resulting significant π–π stacking interactions lead to zigzag chains extending parallel to [001]. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (32.1%), H⋯C/C⋯H (18.2%), H⋯O/O⋯H (14.6%), H⋯Cl/Cl⋯H (12.7%) and C⋯C (10.6%) interactions.

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高氯酸氯-双-（1,10-phenan-throline-κ 2n，N'）铜新晶型的晶体结构和Hirshfeld表面分析。

标题盐（系统名称：2-甲基-4-氧-3,4-二氢喹唑啉-1-氯化铵）[CuCl(C12H8N2)2]（ClO4）由单核配合阳离子[Cu(phen)2Cl]+ （phen为1,10-菲罗啉）和高氯酸盐阴离子ClO4 -组成，两者都具有点基对称2。CuII原子具有轻微扭曲的三角-双锥体配位环境，由Cl原子和两个N原子在赤道位组成的N4Cl配位集定义。在晶体中，每个苯环与相邻的苯环平行。由此产生的显著π-π堆叠相互作用导致锯齿状链平行延伸至[001]。Hirshfeld表面分析表明，对表面接触最重要的贡献是H⋯H（32.1%）、H⋯C/C⋯H（18.2%）、H⋯O/O⋯H（14.6%）、H⋯Cl/Cl⋯H（12.7%）和C⋯C（10.6%）相互作用。

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.

Crystal structure and Hirshfeld surface analysis of a new polymorph of chlorido­bis­(1,10-phenan­throline-κ2N,N′)copper(II) perchlorate

Abstract

Crystal structure and Hirshfeld surface analysis of a new polymorph of chloridobis(1,10-phenanthroline-κ2N,N′)copper(II) perchlorate