Trans-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κP} palladium(II) dichloromethane monosolvate

Wade L. Davis; Alfred Muller

doi:10.1107/S1600536812046971

Trans-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κP} palladium(II) dichloromethane monosolvate

Wade L. Davis, Alfred Muller

Chemical Sciences

University of Johannesburg

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

Abstract

The title compound, [PdCl2(C21H12F9P)2]·CH2Cl2, crystallizes with two independent complex molecules (each having the Pd^II atom situated on an inversion centre) and a dichloromethane molecule in the asymmetric unit. The independent Pd^II atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl-Pd-P angles ranging from 86.151 (19) to 93.849 (19)°are evident. The effective cone angles for the tris[4-(trifluoromethyl)phenyl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C-H⋯Cl/F interactions create a three-dimensional supramolecular network. Loose packing at two of the -CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628 (15):0.372 (15)].

Original language	English
Pages (from-to)	m1508-m1509
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	12
DOIs	https://doi.org/10.1107/S1600536812046971
Publication status	Published - Dec 2012

Keywords

R factor = 0.032
T = 100 K
data-to-parameter ratio = 16.5
disorder in main residue
mean ω(C-C) = 0.003 Å
single-crystal X-ray study
wR factor = 0.077

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

Access to Document

10.1107/S1600536812046971

Cite this

@article{79ac4e4764c541a8bc37509f697962b5,

title = "Trans-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κP} palladium(II) dichloromethane monosolvate",

abstract = "The title compound, [PdCl2(C21H12F9P)2]·CH2Cl2, crystallizes with two independent complex molecules (each having the PdII atom situated on an inversion centre) and a dichloromethane molecule in the asymmetric unit. The independent PdII atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl-Pd-P angles ranging from 86.151 (19) to 93.849 (19)°are evident. The effective cone angles for the tris[4-(trifluoromethyl)phenyl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C-H⋯Cl/F interactions create a three-dimensional supramolecular network. Loose packing at two of the -CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628 (15):0.372 (15)].",

keywords = "R factor = 0.032, T = 100 K, data-to-parameter ratio = 16.5, disorder in main residue, mean ω(C-C) = 0.003 {\AA}, single-crystal X-ray study, wR factor = 0.077",

author = "Davis, {Wade L.} and Alfred Muller",

year = "2012",

month = dec,

doi = "10.1107/S1600536812046971",

language = "English",

volume = "68",

pages = "m1508--m1509",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

number = "12",

}

TY - JOUR

T1 - Trans-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κP} palladium(II) dichloromethane monosolvate

AU - Davis, Wade L.

AU - Muller, Alfred

PY - 2012/12

Y1 - 2012/12

N2 - The title compound, [PdCl2(C21H12F9P)2]·CH2Cl2, crystallizes with two independent complex molecules (each having the PdII atom situated on an inversion centre) and a dichloromethane molecule in the asymmetric unit. The independent PdII atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl-Pd-P angles ranging from 86.151 (19) to 93.849 (19)°are evident. The effective cone angles for the tris[4-(trifluoromethyl)phenyl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C-H⋯Cl/F interactions create a three-dimensional supramolecular network. Loose packing at two of the -CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628 (15):0.372 (15)].

AB - The title compound, [PdCl2(C21H12F9P)2]·CH2Cl2, crystallizes with two independent complex molecules (each having the PdII atom situated on an inversion centre) and a dichloromethane molecule in the asymmetric unit. The independent PdII atoms are in perfectly linear orientations of the ligands in mutually trans positions, but distortions of the Cl-Pd-P angles ranging from 86.151 (19) to 93.849 (19)°are evident. The effective cone angles for the tris[4-(trifluoromethyl)phenyl]phosphane ligand were calculated to be 159 and 161°. In the crystal, weak C-H⋯Cl/F interactions create a three-dimensional supramolecular network. Loose packing at two of the -CF3 groups resulted in large thermal vibrations which were treated as two-component disorders [occupancy ratios 0.50:0.50 and 0.628 (15):0.372 (15)].

KW - R factor = 0.032

KW - T = 100 K

KW - data-to-parameter ratio = 16.5

KW - disorder in main residue

KW - mean ω(C-C) = 0.003 Å

KW - single-crystal X-ray study

KW - wR factor = 0.077

UR - http://www.scopus.com/inward/record.url?scp=84870869868&partnerID=8YFLogxK

U2 - 10.1107/S1600536812046971

DO - 10.1107/S1600536812046971

M3 - Article

AN - SCOPUS:84870869868

SN - 1600-5368

VL - 68

SP - m1508-m1509

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 12

ER -

Trans-Dichloridobis{tris[4-(trifluoromethyl)phenyl]phosphane-κP} palladium(II) dichloromethane monosolvate

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this