Positional and compositional disorder in a ruthenium(II) piano-stool complex

Ilia A. Guzei; Brian S. Dolinar; Nozipho Khumalo; James Darkwa

doi:10.1107/S0108270113017605

Positional and compositional disorder in a ruthenium(II) piano-stool complex

Ilia A. Guzei, Brian S. Dolinar, Nozipho Khumalo, James Darkwa

Chemical Sciences

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

In (η⁶-p-cymene)(difluorophosphinato-κO){2-[(1H- pyrazol-1-yl)methyl-κN ²]pyridine-κN}ruthenium(II) 0.85-hexafluoro phosphate 0.15-tetrafluoroborate, [Ru(PO2F2)(C10H14)(C9H9N3)] (PF6)0.85(BF4)0.15, (I), the [PO2F2]^- ligand exhibits positional disorder due to one F atom and one O atom sharing the same two positions related by a mirror reflection across the O - P - F plane. The correct composition of this coordinated anion was successfully determined to be [PO2F2]^- by refining the complex with various tetrahedral anions in which terminal atoms have similar atomic form factors. The noncoordinated counter-ion is compositionally disordered between [PF6]^- and [BF4]^-. The difficulty in determining the correct composition of this anion illustrates the importance of a crystallographer remaining impartial and open to encountering unexpected moieties in the process of elucidating a structure.

Original language	English
Pages (from-to)	847-850
Number of pages	4
Journal	Acta Crystallographica Section C: Crystal Structure Communications
Volume	69
Issue number	8
DOIs	https://doi.org/10.1107/S0108270113017605
Publication status	Published - Aug 2013

Keywords

compositional disorder
crystal structure
idealized geometry

ASJC Scopus subject areas

General Biochemistry,Genetics and Molecular Biology

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10.1107/S0108270113017605

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title = "Positional and compositional disorder in a ruthenium(II) piano-stool complex",

abstract = "In (η6-p-cymene)(difluorophosphinato-κO){2-[(1H- pyrazol-1-yl)methyl-κN 2]pyridine-κN}ruthenium(II) 0.85-hexafluoro phosphate 0.15-tetrafluoroborate, [Ru(PO2F2)(C10H14)(C9H9N3)] (PF6)0.85(BF4)0.15, (I), the [PO2F2]- ligand exhibits positional disorder due to one F atom and one O atom sharing the same two positions related by a mirror reflection across the O - P - F plane. The correct composition of this coordinated anion was successfully determined to be [PO2F2]- by refining the complex with various tetrahedral anions in which terminal atoms have similar atomic form factors. The noncoordinated counter-ion is compositionally disordered between [PF6]- and [BF4]-. The difficulty in determining the correct composition of this anion illustrates the importance of a crystallographer remaining impartial and open to encountering unexpected moieties in the process of elucidating a structure.",

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author = "Guzei, {Ilia A.} and Dolinar, {Brian S.} and Nozipho Khumalo and James Darkwa",

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AU - Guzei, Ilia A.

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AU - Khumalo, Nozipho

AU - Darkwa, James

PY - 2013/8

Y1 - 2013/8

N2 - In (η6-p-cymene)(difluorophosphinato-κO){2-[(1H- pyrazol-1-yl)methyl-κN 2]pyridine-κN}ruthenium(II) 0.85-hexafluoro phosphate 0.15-tetrafluoroborate, [Ru(PO2F2)(C10H14)(C9H9N3)] (PF6)0.85(BF4)0.15, (I), the [PO2F2]- ligand exhibits positional disorder due to one F atom and one O atom sharing the same two positions related by a mirror reflection across the O - P - F plane. The correct composition of this coordinated anion was successfully determined to be [PO2F2]- by refining the complex with various tetrahedral anions in which terminal atoms have similar atomic form factors. The noncoordinated counter-ion is compositionally disordered between [PF6]- and [BF4]-. The difficulty in determining the correct composition of this anion illustrates the importance of a crystallographer remaining impartial and open to encountering unexpected moieties in the process of elucidating a structure.

AB - In (η6-p-cymene)(difluorophosphinato-κO){2-[(1H- pyrazol-1-yl)methyl-κN 2]pyridine-κN}ruthenium(II) 0.85-hexafluoro phosphate 0.15-tetrafluoroborate, [Ru(PO2F2)(C10H14)(C9H9N3)] (PF6)0.85(BF4)0.15, (I), the [PO2F2]- ligand exhibits positional disorder due to one F atom and one O atom sharing the same two positions related by a mirror reflection across the O - P - F plane. The correct composition of this coordinated anion was successfully determined to be [PO2F2]- by refining the complex with various tetrahedral anions in which terminal atoms have similar atomic form factors. The noncoordinated counter-ion is compositionally disordered between [PF6]- and [BF4]-. The difficulty in determining the correct composition of this anion illustrates the importance of a crystallographer remaining impartial and open to encountering unexpected moieties in the process of elucidating a structure.

KW - compositional disorder

KW - crystal structure

KW - idealized geometry

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JF - Acta Crystallographica Section C: Crystal Structure Communications

IS - 8

ER -

Positional and compositional disorder in a ruthenium(II) piano-stool complex

Abstract

Keywords

ASJC Scopus subject areas

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