Refinement of high pressure single-crystal diffraction data using Jana2006

2013 ◽  
Vol 33 (1) ◽  
pp. 196-201 ◽  
Author(s):  
K. Friese ◽  
A. Grzechnik ◽  
J. M. Posse ◽  
V. Petricek
2013 ◽  
Vol 46 (2) ◽  
pp. 387-390 ◽  
Author(s):  
Hui Li ◽  
Xiaodong Li ◽  
Meng He ◽  
Yanchun Li ◽  
Jing Liu ◽  
...  

High-pressure single-crystal diffraction experiments often suffer from the crushing of single crystals due to the application of high pressure. Consequently, only diffraction data resulting from several particles in random orientations is available, which cannot be routinely indexed by commonly used methods designed for single-crystal data. A protocol is proposed to index such diffraction data. The techniques of powder pattern indexing are first used to propose the possible lattice parameters, and then a genetic algorithm is applied to determine the orientation of the reciprocal lattice for each of the particles. This protocol has been verified experimentally.


2005 ◽  
Vol 7 (11) ◽  
pp. 1363-1368 ◽  
Author(s):  
Stanislav Filatov ◽  
Nikolay Bendeliani ◽  
Barbara Albert ◽  
Jürgen Kopf ◽  
Tatiana Dyuzeva ◽  
...  

ChemInform ◽  
2006 ◽  
Vol 37 (6) ◽  
Author(s):  
Stanislav Filatov ◽  
Nikolay Bendeliani ◽  
Barbara Albert ◽  
Juergen Kopf ◽  
Tatiana Dyuzeva ◽  
...  

2008 ◽  
Vol 23 (4) ◽  
pp. 307-316 ◽  
Author(s):  
Nickolay A. Tumanov ◽  
Elena V. Boldyreva ◽  
Hans Ahsbahs

The structure of a high-pressure polymorph of glycine (the β′-polymorph formed reversibly at 0.8 GPa from the β-polymorph) was determined from high-resolution X-ray powder diffraction data collected in situ in a diamond anvil cell at nine pressure points up to 2.6 GPa. X-ray powder diffraction study gave a structural model of at least the same quality as that obtained from a single-crystal diffraction experiment. The difference between the powder-diffraction and the single-crystal models is related to the orientation of the NH3-tails and the structure of the hydrogen-bonds network. The phase transition between the β- and β′-polymorphs is reversible and preserves a single crystal intact. No transformations were observed between the β-, α-, and β′-polymorphs on compression and decompression, although the α- and β′-polymorphs belong to the same space group (P21/c). The instability of the β- and γ-forms with pressure can be predicted easily when considering the densities of their structures versus pressure. The direction of the transformation (i.e., which of the high-pressure polymorphs is formed) is determined by structural filiation between the parent and the high-pressure phases because of the kinetic control of the transformations.


2009 ◽  
Vol 64 (5) ◽  
pp. 491-498 ◽  
Author(s):  
Stephanie C. Neumair ◽  
Hubert Huppertz

Fe2B2O5, synthesized under mild high-pressure / high-temperature conditions of 3 GPa and 960 ◦C, possesses a structure isotypic to the triclinic pyroborates M2B2O5 with M = Mg, Mn, Co, and Cd. Although the parameter pressure is not essential to the synthesis of Fe2B2O5, the specific conditions enhance the crystallinity of the product. Therefore, the crystal structure of the iron pyroborate Fe2B2O5 could be determined via single crystal diffraction data [space group P1̄ (Z = 4) with the parameters a = 323.1(1), b = 615.7(2), c = 935.5(2) pm, α = 104.70(3), β = 90.82(3), γ = 91.70(3)◦, V = 0.1799(1) nm3, R1 = 0.0409, and wR2 = 0.0766 (all data)]. The structure is built up from layers of isolated pyroborate units ([B2O5]4−), which are composed of two corner-sharing BO3 triangles. These pyroborate layers serve to bridge 4×1 ribbons of edge-sharing FeO6 octahedra by both edgeand corner-sharing.


1996 ◽  
Vol 14 (4-6) ◽  
pp. 341-352 ◽  
Author(s):  
W. F. Kuhs ◽  
F. C. Bauer ◽  
R. Hausmann ◽  
H. Ahsbahs ◽  
R. Dorwarth ◽  
...  

2002 ◽  
Vol 14 (4) ◽  
pp. 773-783 ◽  
Author(s):  
Marcello Merli ◽  
Fernando Cámara ◽  
Chiara Domeneghetti ◽  
Vittorio Tazzoli

2020 ◽  
Vol 11 (33) ◽  
pp. 8793-8799
Author(s):  
Charles J. McMonagle ◽  
Priyanka Comar ◽  
Gary S. Nichol ◽  
David R. Allan ◽  
Jesús González ◽  
...  

In situ high-pressure single-crystal diffraction and spectroscopic techniques have been used to study a previously unreported Cu-framework bis[1-(4-pyridyl)butane-1,3-dione]copper(ii) (CuPyr-I).


Author(s):  
B. Etschmann ◽  
N. Ishizawa ◽  
V. Streltsov ◽  
S. Oishi

AbstractSingle-crystal diffraction data was collected at 120 and 294 K for an approximately spherical LiNbO


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