异喹啉n -氧化物锌（II）配合物的晶体结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-02-01 DOI:10.1107/S2056989025000180

Erin N. Groneck , Nathan Peek , Will E. Lynch , Clifford W. Padgett

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引用次数: 0

摘要

一等量卤化锌与两等量异喹啉n -氧化物(iQNO；C9H7NO)甲醇产量化合物的一般公式(ZnX 2 (iQNO) 2), X = Cl -(我),Br - (II)和我(III)。然而,从锌(II)硝酸高氯酸盐或导致复杂离子成分的形成(锌(iQNO) 6) (X) 2 X = ClO4 - (IV)和(锌(iQNO) (H2O) 5) (iQNO) 2 X 2 X = NO3 (V)复合物(我),(2)和(3),即di-chlorido-bis -(异喹啉N-oxide -κO)锌(II)[优化选取(C9H7NO) 2], di-bromido-bis -(异喹啉N-oxide -κO)锌(II)[摘要(C9H7NO) 2),和二碘二-（异喹啉n -氧化物-κ o）锌（II） [ZnI2(C9H7NO)2]，它们都在锌（II）离子周围表现出扭曲的四面体配位几何，由两个iQNO配体通过氧原子和两个卤化物离子结合。在溴络合物中，锌离子位于晶体双轴上。X-Zn-X键角比O-Zn-O键角大约15-17°，导致观察到的四面体畸变。在配合物（IV）六基斯-（异喹啉n -氧化物-κ o）锌（II）双-（高氯酸盐）[Zn(C9H7NO)6](ClO4)2中，锌（II）离子占据了一个特殊的位置，具有3位对称，并由6个iQNO配体八面体配位，尽管有轻微的畸变，顺式键角从85.82(4)°扩展到94.18(4)°。高氯酸盐阴离子的氯原子位于晶体学的三轴上。最后，配合物(V)以伪八面体形状结晶；五水-（异喹啉n -氧化物-κ o）二硝酸锌-异喹啉n -氧化物（1/2），[Zn(C9H7NO)(H2O)5](NO3)2·2（C9H7NO）。硝酸盐离子和非配位的iQNO分子与配位的水分子发生π堆积和氢键相互作用。iQNO- zn -O赤道键角范围为88.98(9)至94.90(9)°，与完美八面体角的最大偏差是由于涉及结合的iQNO配体的弱C-H⋯O（来自水）相互作用（2.287 Å）的影响。

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Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide

The structures of five related zinc coordination compounds with isoquinoline N-oxide and other ligands or counter-ions are presented.

The reaction of one equivalent of zinc(II) halide salts with two equivalents of isoquinoline N-oxide (iQNO; C₉H₇NO) in methanol yields compounds of the general formula [ZnX₂(iQNO)₂], with X = Cl⁻ (I), Br⁻ (II) and I⁻ (III). However, starting with zinc(II) perchlorate or nitrate leads to the formation of complex ions with the compositions [Zn(iQNO)₆](X)₂ for X = ClO₄⁻ (IV), and [Zn(iQNO)(H₂O)₅](iQNO)₂X₂ for X = NO₃⁻ (V). Complexes (I), (II) and (III), namely dichloridobis(isoquinoline N-oxide-κO)zinc(II) [ZnCl₂(C₉H₇NO)₂], dibromidobis(isoquinoline N-oxide-κO)zinc(II) [ZnBr₂(C₉H₇NO)₂], and diiodidobis(isoquinoline N-oxide-κO)zinc(II) [ZnI₂(C₉H₇NO)₂], each exhibit a distorted tetrahedral coordination geometry around the zinc(II) ion coordinated by two iQNO ligands bound through the oxygen atom and two halide ions. The zinc ion lies on a crystallographic twofold axis in the bromo complex. The X—Zn—X bond angles are approximately 15–17° larger than the O—Zn—O bond angles resulting in the observed tetrahedral distortion. In complex (IV), hexakis(isoquinoline N-oxide-κO)zinc(II) bis(perchlorate), [Zn(C₉H₇NO)₆](ClO₄)₂, the zinc(II) ion occupies a special position with 3 site symmetry and is octahedrally coordinated by six iQNO ligands, albeit with slight distortions evidenced by a spread of cis bond angles from 85.82 (4) to 94.18 (4)°. The chlorine atom of the perchlorate anion lies on a crystallographic threefold axis. Finally, complex (V) crystallizes with a pseudo-octahedral geometry; pentaaqua(isoquinoline N-oxide-κO)zinc(II) dinitrate–isoquinoline N-oxide (1/2), [Zn(C₉H₇NO)(H₂O)₅](NO₃)₂·2(C₉H₇NO). The nitrate ions and non-coordinated iQNO molecules engage in π-stacking and hydrogen-bonding interactions with the coordinated water molecules. The iQNO—Zn—O equatorial bond angles range from 88.98 (9) to 94.90 (9)°, with the largest deviation from a perfect octahedral angle attributed to the influence of a weak C—H⋯O (from water) interaction (2.287 Å) involving the bound iQNO ligand.

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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.