The crystal and molecular structures of [Co(NH3)6][CuCl5] as determined from single crystal X-ray and neutron diffraction data

Polyhedron ◽  
1982 ◽  
Vol 1 (4) ◽  
pp. 365-369 ◽  
Author(s):  
Ivan Bernal ◽  
James D. Korp ◽  
E.O. Schlemper ◽  
M.S. Hussain
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Molecular Structures ◽  
Neutron Diffraction Data ◽  
X Ray ◽  
Crystal And Molecular Structures

Structure of Ce2Pt6Ga15: interplanar disorder from the Ce2Ga3 layers

1996 ◽  
Vol 52 (4) ◽  
pp. 580-585 ◽  
Author(s):  
G. H. Kwei ◽  
A. C. Lawson ◽  
A. C. Larson ◽  
B. Morosin ◽  
E. M. Larson ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Diffuse Scattering ◽  
Heavy Fermion ◽  
Neutron Diffraction Data ◽  
Crystal Data ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
A Cell

The structure of the heavy fermion compound Ce2Pt6Ga15 has been determined from neutron powder and X-ray/neutron single-crystal diffraction. Examination of symmetry equivalence among the single-crystal data, as well as the good fit of the powder data to the final structural arrangement, with all the atoms on symmetry sites, suggests that the correct space group is P63/mmc. The structure is unusual in that Ce layers have 1/3 of the Ce atoms replaced by groups of three Ga atoms; distances between atoms in these planes suggest this substitution must occur in a concerted fashion. The refined occupancies lead to a stoichiometry near Ce2Pt6Ga15, consistent with such an arrangement. In addition, single-crystal neutron diffraction data show columns of weak diffuse scattering along the <001> axes, suggesting disorder arising from a lack of registration of successive Ce2Ga3 layers (lying half a cell length or 8.27 Å apart along z) and a 3 × 3 × 1 supercell. This disorder is very likely responsible for the low resistance ratio of approximately unity measured for single-crystal samples.

Crystal structure of aquabis(dimethylglyoximato)nitrocobalt(III) based on neutron diffraction data

1999 ◽  
Vol 214 (1) ◽  
Author(s):  
U. Englert ◽  
G. Heger ◽  
E. Kümmerle ◽  
R. Wang
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Neutron Diffraction Data ◽  
X Ray

AbstractSingle crystal neutron diffraction confirmed previously reported X-ray results: Co(Hdmg)

Rapid structure determination of the hydrogen-containing compound Cs2C2O4·H2O by joint single-crystal X-ray and powder neutron diffraction

2007 ◽  
Vol 63 (3) ◽  
pp. 426-432 ◽  
Author(s):  
Mark T. Weller ◽  
Paul F. Henry ◽  
Mark E. Light
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Determination ◽  
Neutron Diffraction Data ◽  
Data Set ◽  
X Ray ◽  
Neutron Diffractometer ◽  
Powder Neutron Diffraction

The structure determination of caesium oxalate monohydrate using single-crystal X-ray diffraction, powder neutron diffraction data and a combination of both has been undertaken. Results show that even for hydrogen-containing materials data collected rapidly on a high-flux neutron diffractometer improve the refinement such that accurate positional and thermal displacement parameters can be extracted for all atom types. This contrasts with structural models extracted from either data set alone that demonstrate the inherent limitations of the individual diffraction methods. The rapidity with which useful neutron diffraction data has been collected from hydrogen-containing compounds, 10 min in this study, indicates that the technique should be widely applicable allowing the facile and accurate extraction of hydrogen positions for many compounds.

scholarly journals The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

2020 ◽  
Vol 76 (1) ◽  
pp. 93-107
Author(s):  
Shiyun Jin ◽  
Huifang Xu ◽  
Xiaoping Wang ◽  
Ryan Jacobs ◽  
Dane Morgan
Keyword(s):  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Neutron Diffraction Study ◽  
Neutron Diffraction Data ◽  
X Ray Diffraction ◽  
Subsolidus Phase ◽  
X Ray ◽  
Modulated Structures

Labradorite feldspars of the plagioclase solid solution series have been known for their complicated subsolidus phase relations and enigmatic incommensurately modulated structures. Characterized by the irrationally indexed e-reflections in the diffraction pattern, e-labradorite shows the largest variation in the incommensurate ordering states among the e-plagioclase structures. The strongly ordered low-temperature e-labradorite is one of the last missing pieces of the e-plagioclase puzzle. Nine plutonic and metamorphic labradorite feldspar samples from Canada, Ukraine, Minnesota (USA), Tanzania and Greenland with compositions ranging from An52.5 to An68 were studied with single-crystal X-ray diffraction. Two crystals from Labrador, Canada, and Duluth, MN, USA, with wide enough twin lamellae were analyzed with single-crystal neutron diffraction. The incommensurately modulated structures of e-plagioclase are refined for the first time with neutron diffraction data, which confirmed that the T—O distance modulation in the low-temperature e-plagioclase results from the Al–Si ordering in the framework. Detailed configurations of the M site are also observed in the structures refined from neutron diffraction data, which were not possible to see with X-ray diffraction data. The relation between the q-vectors and the mole% An composition is revealed for the entire compositional range of e-plagioclase, from An25 to An75. The previously proposed two-trend relation depending on the cooling rate and phase transition path is confirmed. A new classification of e-plagioclase (e α, e β and e γ) is proposed based on the q-vector of the structure, which makes it an independent character from the presence/absence of density modulation. New parameters are proposed to quantify the ordering states of these complicated aperiodic structures of e-plagioclases, such as the difference between 〈T1o—O〉 and 〈T1m—O〉 at phase t = 0.2 or the normalized intensity of the (071\bar 1) reflection.

Crystal Data for Pb7Bi3, a Superconducting ε-Phase in the Pb-Bi System

1987 ◽  
Vol 2 (1) ◽  
pp. 28-28 ◽  
Author(s):  
Svend Erik Rasmussen ◽  
Britta Lundtoft
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Data ◽  
Superconducting State ◽  
Neutron Diffraction Data ◽  
Crystal Data ◽  
Space Group ◽  
X Ray ◽  
Crystal Material ◽  
Ε Phase

AbstractThe ε-phase is hexagonal, space group P63/mmc. For the composition Pb7Bi3 the following data were determined, a = 3.5058(1) Å c = 5.7959(5) Å, Vol. = 61.687 Å3(5), Dc = 11.17 Mg m−3. Filings from single crystal material were used to obtain powder data by the Guinier method and the X-ray results were in accordance with single crystal neutron diffraction data. Transition to the superconducting state took place in the interval 8.3 K–8.55 K.

Design of a novel Peltier-based cooling device and its use in neutron diffraction data collection of perdeuterated yeast pyrophosphatase

2010 ◽  
Vol 43 (5) ◽  
pp. 1113-1120 ◽  
Author(s):  
Esko Oksanen ◽  
François Dauvergne ◽  
Adrian Goldman ◽  
Monika Budayova-Spano
Keyword(s):  
Data Collection ◽  
Neutron Diffraction ◽  
Diffraction Data ◽  
Catalytic Mechanism ◽  
Inorganic Pyrophosphatase ◽  
Neutron Diffraction Data ◽  
Cooling Device ◽  
Data Set ◽  
X Ray ◽  
X Ray Crystallography

H atoms play a central role in enzymatic mechanisms, but H-atom positions cannot generally be determined by X-ray crystallography. Neutron crystallography, on the other hand, can be used to determine H-atom positions but it is experimentally very challenging. Yeast inorganic pyrophosphatase (PPase) is an essential enzyme that has been studied extensively by X-ray crystallography, yet the details of the catalytic mechanism remain incompletely understood. The temperature instability of PPase crystals has in the past prevented the collection of a neutron diffraction data set. This paper reports how the crystal growth has been optimized in temperature-controlled conditions. To stabilize the crystals during neutron data collection a Peltier cooling device that minimizes the temperature gradient along the capillary has been developed. This device allowed the collection of a full neutron diffraction data set.

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