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  4. Crystal structure of [NBu4](2)[Pd-2{C-4(COOMe)(4)}(2)(mu-OH)(2)] determined ab initio by charge flipping
 
research article

Crystal structure of NBu4[Pd-2{C-4(COOMe)(4)}(2)(mu-OH)(2)] determined ab initio by charge flipping

Ortiz, Angel L.
•
Cumbrera, Francisco L.
•
Perez, Jose
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2009
Journal Of Alloys And Compounds

The crystal structure of bis(tetra-n-butylammonium)bis(mu(2)-hydroxo)-bis(1,2,3,4-tetrakis(methoxycarbonyl)-1,3-butadiene-1,4-diyl)-di-palladium, NBu4[Pd-2{C-4(COOMe)(4)}(2) (mu-OH)(2)], was determined ab initio by X-ray single-crystal diffractometry using the charge flipping method. The compound crystallizes in the monoclinic system with P2(1/c) as space group and the following cell parameters: a = 12.8481(6) angstrom, b = 63.744(3) angstrom, c = 16.6102(8) angstrom, beta = 111.943(10). The asymmetric unit is formed by two molecules, and the unit cell contains eight molecules (Z=8) giving a density of 1.369 g cm(-3). The coordination around the Pd(II) atoms is approximately planar, the methoxycarbonyl groups at the alpha and beta positions relative to Pd are perpendicular and parallel to the palladacycle ring, respectively, and the {Pd(mu-O)}(2) core has a bent conformation. The structure closely resembles the features reported previously for other palladacyclopentadiene complexes. (C) 2007 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.jallcom.2007.11.148
Web of Science ID

WOS:000262412000063

Author(s)
Ortiz, Angel L.
Cumbrera, Francisco L.
Perez, Jose
Melendez-Martinez, Juan J.
Palatinus, Lukas  
Date Issued

2009

Published in
Journal Of Alloys And Compounds
Volume

467

Start page

322

End page

326

Subjects

Crystal structure

•

Palladacyclopentadiene complexes

•

X-ray diffraction

•

Charge flipping

•

Catalytic processes

•

Superspace

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
November 30, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/60528
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