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二丁基[-(3-甲氧基-2-氧化苯亚甲基)-苯基氨基硫脲硫代]锡(IV):晶体结构、 Hirshfeld表面分析及计算研究

Di--but-yl['-(3-meth-oxy-2-oxidobenzyl-idene)--phenyl-carbamohydrazono-thio-ato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study.

作者信息

Yusof Enis Nadia Md, Kwong Huey Chong, Karunakaran Thiruventhan, Ravoof Thahira B S A, Tiekink Edward R T

机构信息

Chemistry Section, School of Distance Education, Universiti Sains Malaysia, 11800 USM, Pulau Pinang, Malaysia.

Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, UPM Serdang 43400, Malaysia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2021 Feb 23;77(Pt 3):286-293. doi: 10.1107/S2056989021001870. eCollection 2021 Mar 1.

DOI:10.1107/S2056989021001870
PMID:33953953
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8061100/
Abstract

The title diorganotin Schiff base derivative, [Sn(CH)(CHNOS)], features a penta-coordinated tin centre defined by the N,,-donor atoms of the di-anionic Schiff base ligand and two methyl-ene-C atoms of the -butyl substituents. The resultant CNOS donor set defines a geometry inter-mediate between trigonal-bipyramidal and square-pyramidal. In the crystal, amine-N-H⋯O(meth-oxy) hydrogen bonding is found in a helical, supra-molecular chain propagating along the -axis direction. The chains are assembled into a layer parallel to (01) with methyl-ene-C-H⋯π(phen-yl) inter-actions prominent; layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surface showed the presence of weak methyl-ene-C-H⋯π(phen-yl) inter-actions and short H⋯H contacts in the inter-layer region. Consistent with the nature of the identified contacts, the stabilization of the crystal is dominated by the dispersion energy term.

摘要

二有机锡席夫碱衍生物[Sn(CH)(CHNOS)]的特点是一个五配位锡中心,由二价阴离子席夫碱配体的N,-供体原子和丁基取代基的两个亚甲基-C原子定义。由此产生的CNOS供体集定义了一种介于三角双锥和四方锥之间的几何结构。在晶体中,胺-N-H⋯O(甲氧基)氢键存在于沿轴方向传播的螺旋超分子链中。这些链组装成平行于(01)的层,其中亚甲基-C-H⋯π(苯基)相互作用显著;层之间堆叠时没有定向相互作用。对计算得到的 Hirshfeld 表面的分析表明,层间区域存在弱的亚甲基-C-H⋯π(苯基)相互作用和短的H⋯H接触。与所确定的接触性质一致,晶体的稳定性主要由色散能项决定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/57ee3c2f0c62/e-77-00286-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/c8294c63ef1e/e-77-00286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/752761ccc38b/e-77-00286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/37c45a536678/e-77-00286-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/a57b43e47e34/e-77-00286-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/92588c4d6d25/e-77-00286-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/780add19b107/e-77-00286-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/c6ef343d9fd9/e-77-00286-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/57ee3c2f0c62/e-77-00286-fig8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/c8294c63ef1e/e-77-00286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/752761ccc38b/e-77-00286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/37c45a536678/e-77-00286-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/a57b43e47e34/e-77-00286-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/92588c4d6d25/e-77-00286-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/780add19b107/e-77-00286-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/c6ef343d9fd9/e-77-00286-fig7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0135/8061100/57ee3c2f0c62/e-77-00286-fig8.jpg

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