Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands

Metal-containing heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, which make them promising materials for non-linear optics and semiconductors. Herein we report the comprehensive structural characterization of a new coordination compound of the formula...

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Autores principales:	Anna Pietrzak, Jannick Guschlbauer, Piotr Kaszyński
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	heteraadmantane organophosphine oxide ligand single-crystal Hirshfeld surface analysis enrichment ratio Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/3fcc3dca280e4afbab259150b1dc098c
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spelling	oai:doaj.org-article:3fcc3dca280e4afbab259150b1dc098c2021-11-25T18:14:01ZStructure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands10.3390/ma142268401996-1944https://doaj.org/article/3fcc3dca280e4afbab259150b1dc098c2021-11-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/22/6840https://doaj.org/toc/1996-1944Metal-containing heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, which make them promising materials for non-linear optics and semiconductors. Herein we report the comprehensive structural characterization of a new coordination compound of the formula [(<i>µ</i>-OH′)<sub>2</sub>(<i>µ-</i>OH″)<sub>4</sub>(O = P(Ph<sub>2</sub>)CH<sub>2</sub>CH<sub>2</sub>(Ph<sub>2</sub>)P = O)<sub>4</sub>{Fe(<i>t</i>-BuOH)}<sub>4</sub>](PF<sub>6</sub>)<sub>4</sub>(Cl)<sub>2</sub> with the chelating ligand Ph<sub>2</sub>P(O)-CH<sub>2</sub>CH<sub>2</sub>-P(O)Ph<sub>2</sub>. The compound crystallizes as a polynuclear metal complex with the adamantane-like core [Fe<sub>4</sub>O<sub>6</sub>] in the space group <i>I</i>-43d of a cubic system. The single-crystal XRD analysis showed that the crystal contains one symmetrically independent octahedrally coordinated Fe atom in the oxidation state +3. The adamantine-like scaffold of the Fe complex is formed by hydroxy bridging oxygen atoms only. Hirshfeld surface analysis of the bridging oxygen atoms revealed two types of <i>µ</i>-OH groups, which differ in the degree of exposure and participation in long-range interactions. Additionally, the Hirshfeld surface analysis supported by the enrichment ratio calculations demonstrated the high propensity of the title complex to form C-H<sup>…</sup>Cl, C-H<sup>…</sup>F and C-H<sup>…</sup>O interactions.Anna PietrzakJannick GuschlbauerPiotr KaszyńskiMDPI AGarticleheteraadmantaneorganophosphine oxide ligandsingle-crystalHirshfeld surface analysisenrichment ratioTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6840, p 6840 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	heteraadmantane organophosphine oxide ligand single-crystal Hirshfeld surface analysis enrichment ratio Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	heteraadmantane organophosphine oxide ligand single-crystal Hirshfeld surface analysis enrichment ratio Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Anna Pietrzak Jannick Guschlbauer Piotr Kaszyński Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
description	Metal-containing heteraadamantanes are compounds of interest due to their spectroscopic and magnetic properties, which make them promising materials for non-linear optics and semiconductors. Herein we report the comprehensive structural characterization of a new coordination compound of the formula [(<i>µ</i>-OH′)<sub>2</sub>(<i>µ-</i>OH″)<sub>4</sub>(O = P(Ph<sub>2</sub>)CH<sub>2</sub>CH<sub>2</sub>(Ph<sub>2</sub>)P = O)<sub>4</sub>{Fe(<i>t</i>-BuOH)}<sub>4</sub>](PF<sub>6</sub>)<sub>4</sub>(Cl)<sub>2</sub> with the chelating ligand Ph<sub>2</sub>P(O)-CH<sub>2</sub>CH<sub>2</sub>-P(O)Ph<sub>2</sub>. The compound crystallizes as a polynuclear metal complex with the adamantane-like core [Fe<sub>4</sub>O<sub>6</sub>] in the space group <i>I</i>-43d of a cubic system. The single-crystal XRD analysis showed that the crystal contains one symmetrically independent octahedrally coordinated Fe atom in the oxidation state +3. The adamantine-like scaffold of the Fe complex is formed by hydroxy bridging oxygen atoms only. Hirshfeld surface analysis of the bridging oxygen atoms revealed two types of <i>µ</i>-OH groups, which differ in the degree of exposure and participation in long-range interactions. Additionally, the Hirshfeld surface analysis supported by the enrichment ratio calculations demonstrated the high propensity of the title complex to form C-H<sup>…</sup>Cl, C-H<sup>…</sup>F and C-H<sup>…</sup>O interactions.
format	article
author	Anna Pietrzak Jannick Guschlbauer Piotr Kaszyński
author_facet	Anna Pietrzak Jannick Guschlbauer Piotr Kaszyński
author_sort	Anna Pietrzak
title	Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
title_short	Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
title_full	Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
title_fullStr	Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
title_full_unstemmed	Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands
title_sort	structure of a fe<sub>4</sub>o<sub>6</sub>-heteraadamantane-type hexacation stabilized by chelating organophosphine oxide ligands
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/3fcc3dca280e4afbab259150b1dc098c
work_keys_str_mv	AT annapietrzak structureofafesub4subosub6subheteraadamantanetypehexacationstabilizedbychelatingorganophosphineoxideligands AT jannickguschlbauer structureofafesub4subosub6subheteraadamantanetypehexacationstabilizedbychelatingorganophosphineoxideligands AT piotrkaszynski structureofafesub4subosub6subheteraadamantanetypehexacationstabilizedbychelatingorganophosphineoxideligands
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Structure of a Fe<sub>4</sub>O<sub>6</sub>-Heteraadamantane-Type Hexacation Stabilized by Chelating Organophosphine Oxide Ligands

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