Publication

Crystal Structures of AlCr2 and MoSi2: Same Structure Type vs. Different Bonding Pattern

Publications associées (53)

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Positional Variance in NMR Crystallography

David Lyndon Emsley, Albert Hofstetter

We propose a method to quantify positional uncertainties in crystal structures determined by chemical-shift-based NMR crystallography. The method combines molecular dynamics simulations and density functional theory calculations with experimental and compu ...

American Chemical Society2017

Synthesis and crystal structure of a chiral lactam and three amino alcohols as potential protein tyrosine phosphates 1B inhibitors

Rosario Scopelliti

Chiral lactam 2 and three chiral 3-amino alcohols 3-5 have been synthesized and characterized by Sspectroscopic techniques. Regioselective ring opening reaction of chiral styrene oxide by an amine nucle-ophile was confirmed by X-ray diffraction data. Ligan ...

Pergamon-Elsevier Science Ltd2017

Spin and orbital disordering by hole doping in Pr1-xCaxVO3

Philip Pattison

High-resolution powder x-ray diffraction and single-crystal neutron diffraction were used to investigate the crystal structure and magnetic ordering of the compound Pr1-xCax VO3 (0

Amer Physical Soc2016

Intrachain antiferromagnetic exchange in a 1D branched-chain built of two different copper(II) centres interlinked by end-on azido and phenoxo bridges: electron density map, electrochemical and magnetic properties

Henrik Moodysson Rønnow, Kurt Schenk, Philip Pattison, Krunoslav Prsa, Arash Alahgholipour Omrani, Noore Elahi Shaik

A 1D, end-on azido- and phenoxo-bridged, coordination polymer, Cu-2(mu-NAPPR)(mu(1,1)-N-3)(2) (1), (NAPPR(2-) = 1,3-bis(naphthylideneimino) propane dianion), was synthesized and characterized. The 1D branched-chain is built of two types of slightly di ...

2015

Crystal structures of eight mono-methyl alkanes (C-26-C-32) via single-crystal and powder diffraction and DFT-D optimization

Philip Pattison

The crystal structures of eight mono-methyl alkanes have been determined from single-crystal or high-resolution powder X-ray diffraction using synchrotron radiation. Mono-methyl alkanes can be found on the cuticles of insects and are believed to act as rec ...

Int Union Crystallography2015

Syntheses, characterizations, X-ray crystal structures, and antibacterial activities of Co( II), Ni( II), and Zn( II) complexes of the Schiff base derived from 5-nitro-2hydroxybenzaldehyde and benzylamine

Kurt Schenk

Three new complexes, [(CoL2)-L-II(bzln)(2)] (1), [(NiL2)-L-II(DMF)(2)] (2), and [(ZnL2)-L-II] (3), with the bidentate (NO) Schiff base HL=2-((E)-(benzylimino)methyl)-4-nitrophenol have been synthesized and characterized. [(CoL2)-L-II(bzln)(2)] (1) was init ...

Taylor & Francis Ltd2015

Synthesis, crystal structure, and electrochemical properties of Ni(II) and Cu(II) complexes with two unsymmetrical N2O2 Schiff base ligands

Kurt Schenk, Maryam Bagheri

Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H(2)salabza = N,N'-bis[(salicylidene)-2-aminobenzylamine] and H2Me-salabza = N,N'-bis[(methylsalicy ...

Springer2014

'Seeing' Atoms: The Crystallographic Revolution

Dieter Schwarzenbach

Laue's experiment in 1912 of the diffraction of X-rays by crystals led to one of the most influential discoveries in the history of science: the first determinations of crystal structures, NaCl and diamond in particular, by W. L. Bragg in 1913. For the fir ...

Swiss Chemical Soc2014

Average crystal structure(s) of the embedded meta stable eta '-phase in the Al-Mg-Zn system

Philip Pattison

Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...

Taylor & Francis Ltd2014

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