(Z)-N-(3-Fluoro-phen-yl)-O-methyl-thio-carbamato-κS](tri-phenyl-phosphane-κP)gold(I) : crystal structure, Hirshfeld surface analysis and computational study

© Yeo et al. 2020..

The title phosphanegold(I) thiol-ate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494 (8) Å] and thiol-ate-S [2.3007 (8) Å] atoms to define a close to linear geometry [P-Au-S = 176.10 (3)°]. The thiol-ate ligand is orientated so that the meth-oxy-O atom is directed towards the Au atom, forming an Au⋯O close contact of 2.986 (2) Å. In the crystal, a variety of inter-molecular contacts are discerned with fluoro-benzene-C-H⋯O(meth-oxy) and phenyl-C-H⋯F inter-actions leading to dimeric aggregates. These are assembled into a three-dimensional architecture by phenyl-C-H⋯S(thiol-ate) and phenyl-C-H⋯π(fluorobenzene, phen-yl) inter-actions. Accordingly, the analysis of the calculated Hirshfeld surface shows 30.8% of all contacts are of the type C⋯H/H⋯C but this is less than the H⋯H contacts, at 44.9%. Other significant contributions to the surface come from H⋯F/F⋯H [8.1%], H⋯S/S⋯H [6.9%] and H⋯O/O⋯H [3.2%] contacts. Two major stabilization energies have contributions from the phenyl-C-H⋯π(fluoro-benzene) and fluoro-benzene-C-H⋯C(imine) inter-actions (-37.2 kcal mol-1), and from the fluoro-benzene-C-H⋯F and phenyl-C-H⋯O inter-actions (-34.9 kcal mol-1), the latter leading to the dimeric aggregate.

Medienart:

E-Artikel

Erscheinungsjahr:

2020

Erschienen:

2020

Enthalten in:

Zur Gesamtaufnahme - volume:76

Enthalten in:

Acta crystallographica. Section E, Crystallographic communications - 76(2020), Pt 8 vom: 01. Aug., Seite 1284-1290

Sprache:

Englisch

Beteiligte Personen:

Yeo, Chien Ing [VerfasserIn]
Tan, Sang Loon [VerfasserIn]
Kwong, Huey Chong [VerfasserIn]
Tiekink, Edward R T [VerfasserIn]

Links:

Volltext

Themen:

Computational chemistry
Crystal structure
Gold
Hirshfeld surface analysis
Journal Article
Thio­carbamate

Anmerkungen:

Date Revised 28.09.2020

published: Electronic-eCollection

Citation Status PubMed-not-MEDLINE

doi:

10.1107/S2056989020009469

funding:

Förderinstitution / Projekttitel:

PPN (Katalog-ID):

NLM314173609