Journal of Applied Crystallography

Volume 44, Part 4 (August 2011)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Selected images of optical birefringence recorded during the heating of dodecasil-3C crystals. Courtesy of Lethbridge et al. [J. Appl. Cryst. (2010), 43, 168-175].

research papers


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J. Appl. Cryst. (2011). 44, 665-671  [ doi:10.1107/S0021889811018711 ]

Surface curvatures and diffraction profiles of sagittally bent Laue crystals

X. Shi, S. Ghose, Z. Zhong, M. L. Rehak, K. Kaznatcheev, P. Z. Takacs and E. Dooryhee

Synopsis: The surface curvatures and diffraction profiles of a set of sagittally bent Laue crystals with different aspect ratios have been studied to optimize the design of monochromator crystals.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 672-680  [ doi:10.1107/S0021889811020218 ]

Amdahl's law and parallelization of the FMLSQ program on the Intel Nehalem architecture

B. V. Strokopytov, P. V. Dorovatovsky, A. A. Trofimov and K. M. Polyakov

Synopsis: Profiling and parallelization of the full-matrix least-squares refinement program, FMLSQ, using the OpenMP instruction set is described in detail.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 681-687  [ doi:10.1107/S0021889811023569 ]

Crystalline perfection of an aluminium single crystal determined by neutron diffraction

S. Metairon, C. B. R. Parente, V. L. Mazzocchi and T. J. Lemaire

Synopsis: Three-dimensional neutron diffraction rocking curves have been used to determine the crystalline perfection of a large aluminium crystal. Several crystalline domains were found in the crystal, and their breadths and relative intensities and the angular distances between them have been determined.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 688-696  [ doi:10.1107/S002188981102320X ]

Full local elastic strain tensor from Laue microdiffraction: simultaneous Laue pattern and spot energy measurement

O. Robach, J.-S. Micha, O. Ulrich and P. Gergaud

Synopsis: A technique to measure the local full strain tensor using a white X-ray microbeam, a two-dimensional detector and an energy-dispersive detector is presented. It is compared with the monochromatic beam technique normally used to complement deviatoric strain measurements by Laue microdiffraction.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 697-707  [ doi:10.1107/S0021889811021078 ]

Characterization of the pore structure of metakaolin-derived geopolymers by neutron scattering and electron microscopy

C. F. Maitland, C. E. Buckley, B. H. O'Connor, P. D. Butler and R. D. Hart

Synopsis: The pore structure of selected metakaolin geopolymers was examined with electron microscopy and by ultra-small-angle and small-angle neutron scattering.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 708-713  [ doi:10.1107/S0021889811014348 ]

Structure determination from powder diffraction data using a new intensity extraction algorithm

A. Gomez and S. Kycia

Synopsis: A new algorithm is proposed for extracting the relevant structural information from powder diffraction data. The method does not attempt to extract the integrated intensities, but rather it uses a smaller number of `pseudo-intensities' that contain the same information.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 714-726  [ doi:10.1107/S0021889811021455 ]

Extracting the pair distribution function from white-beam X-ray total scattering data

A. K. Soper and E. R. Barney

Synopsis: A general method, called GudrunX, has been developed for converting raw X-ray scattering data from a standard laboratory source to the differential cross section and pair distribution function. The method can equally be applied to synchrotron X-ray data.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 727-737  [ doi:10.1107/S0021889811018590 ]

Properties of elliptical guides for neutron beam transport and applications for new instrumentation concepts

D. M. Rodriguez, S. J. Kennedy and P. M. Bentley

Synopsis: As an example of the potential of elliptical geometry in instrumentation, a new small-angle neutron scattering (SANS) instrument concept is proposed, in which the neutron source is directly coupled to a half-ellipse. An analytical evaluation of the instrumental performance shows that such an instrument may provide a viable alternative to conventional pinhole SANS for high-resolution measurements and small samples.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 738-746  [ doi:10.1107/S0021889811023211 ]

A new approach for the determination of multiple cation locations and ordering, using the example of natural and heat-treated columbites

E. J. Kinast, O. Isnard, J. B. M. da Cunha, M. A. Z. de Vasconcellos and C. A. dos Santos

Synopsis: The challenging problem of the determination of both the concentration and location of four different cations on only two inequivalent crystal sites is solved here for AB2O6 columbite samples. This crystal structure investigation is successfully performed by combining neutron and X-ray powder diffraction with spectroscopic measurements such as 57Fe Mössbauer spectroscopy and electron microprobe analysis.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 747-754  [ doi:10.1107/S0021889811018899 ]

Effect of wavelength-dependent attenuation on neutron diffraction stress measurements at depth in steels

W. Woo, V. Em, B.-S. Seong, E. Shin, P. Mikula, J. Joo and M.-H. Kang

Synopsis: It is shown that the maximum available path length for stress measurements in steels can be remarkably increased by using a neutron wavelength, corresponding to the local minimum of the total cross section near the Bragg edges, configured by a focusing bent perfect crystal Si monochromator.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 755-762  [ doi:10.1107/S0021889811017997 ]

Novel approach to controlled protein crystallization through ligandation of yttrium cations

F. Zhang, G. Zocher, A. Sauter, T. Stehle and F. Schreiber

Synopsis: Complexation with yttrium cations can help to control conditions for protein crystal growth. Bound yttrium cations serve to provide new contacts for crystal formation and also enhance crystal stability.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 763-771  [ doi:10.1107/S0021889811016232 ]

Low-energy contamination of Mo microsource X-ray radiation: analysis and solution of the problem

P. Macchi, H.-B. Bürgi, A. S. Chimpri, J. Hauser and Z. Gál

Synopsis: The contamination of microfocused Mo K[alpha] radiation by low-energy X-rays is described and quantitatively analysed. A procedure to suppress the contamination is suggested, which guarantees high accuracy in Bragg and diffuse data collections.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 772-778  [ doi:10.1107/S0021889811016748 ]

Fast fluorescence techniques for crystallography beamlines

S. Stepanov, M. Hilgart, D. W. Yoder, O. Makarov, M. Becker, R. Sanishvili, C. M. Ogata, N. Venugopalan, D. Aragão, M. Caffrey, J. L. Smith and R. F. Fischetti

Synopsis: On-the-fly adaptive edge scanning and shuttle on-the-fly rastering fluorescence techniques have been developed to improve the efficiency of macromolecular crystallography beamlines.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 779-787  [ doi:10.1107/S0021889811019558 ]

Stacking fault model of [epsilon]-martensite and its DIFFaX implementation

S. Martin, C. Ullrich, D. Simek, U. Martin and D. Rafaja

Synopsis: A microstructure model based on differently clustered stacking faults in face-centred cubic austenite and a DIFFaX implementation of this model are presented. The model is capable of describing the coexistence of faulted austenite, twinned austenite and [epsilon]-martensite in deformed, highly alloyed, austenitic transformation-induced plasticity steels.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 788-797  [ doi:10.1107/S0021889811014749 ]

Mitigation of errors in pair distribution function analysis of nanoparticles

K. Mullen and I. Levin

Synopsis: Mitigation of errors in pair distribution function analysis of nanoparticles via treatment of the contribution of small-angle scattering, isotropic thermal motion and noise due to counting statistics is explored using simulation studies.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 798-804  [ doi:10.1107/S0021889811017717 ]

In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities

J. Yamane, M. Yao, Y. Zhou, Y. Hiramatsu, K. Fujiwara, T. Yamaguchi, H. Yamaguchi, H. Togame, H. Tsujishita, H. Takemoto and I. Tanaka

Synopsis: Crystallographic studies combined with biological assays have revealed the relationship between the quality of hit-compound Fo-Fc maps, their binding affinity in protein crystals and their biological activity.

Online 8 June 2011


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J. Appl. Cryst. (2011). 44, 805-811  [ doi:10.1107/S0021889811019121 ]

Exploring the structure of inter-platelet galleries in organically modified montmorillonite using the small-angle X-ray scattering interface distribution function approach

M. Rosenthal, D. V. Anokhin, M. Defaux, G. Portale and D. A. Ivanov

Synopsis: Small-angle X-ray scattering interface distribution functions (IDFs) have been successfully applied to studies of the inter-platelet gallery structure of synthetic montmorillonite modified with a mixture of chemically grafted and physically adsorbed chains of a typical organic modifier. The IDFs are interpreted in the context of two- and three-phase models of the inter-platelet gallery structure, which reveals the regions containing the polar heads and ordered alkyl tails of the organic modifier.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 812-819  [ doi:10.1107/S0021889811019650 ]

Analysis of multiple solutions in powder pattern indexing: the common reciprocal metric tensor approach

H. Kroll, D. Stöckelmann and R. Heinemann

Synopsis: Multiple solutions produced by powder pattern indexing routines are analysed in terms of a reciprocal metric tensor common to the solutions. Given one indexing solution, the approach allows for the generation of further valid indexing solutions.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 820-830  [ doi:10.1107/S0021889811021285 ]

Decomposition of W(CO)6 at high pressures and temperatures

N. Rademacher, L. Bayarjargal, A. Friedrich, W. Morgenroth, M. Avalos-Borja, S. C. Vogel, Th. Proffen and B. Winkler

Synopsis: Hexacarbonyltungsten, W(CO)6, has been decomposed by heating in an autoclave or in a diamond anvil cell at a range of pressures. The decomposition products have been analyzed using synchrotron X-ray diffraction, pair distribution function analysis, Raman spectroscopy and scanning electron microscopy.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 831-838  [ doi:10.1107/S0021889811021819 ]

High-pressure single-crystal neutron diffraction to 10 GPa by angle-dispersive techniques

C. L. Bull, M. Guthrie, J. Archer, M.-T. Fernandez-Diaz, J. S. Loveday, K. Komatsu, H. Hamidov and R. J. Nelmes

Synopsis: Recently developed techniques for performing high-resolution single-crystal neutron diffraction measurements at pressures up to 10 GPa are described.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 839-845  [ doi:10.1107/S0021889811018966 ]

Enhancement in crystalline perfection and optical properties of benzophenone single crystals: the remarkable effect of a liquid crystal

S. K. Kushwaha, N. Vijayan, K. K. Maurya, A. Kumar, B. Kumar, K. Somayajulu and G. Bhagavannarayana

Synopsis: The use of liquid crystals as dopant in the growth of benzophenone single crystals has significantly enhanced the crystalline perfection; the structural grain boundaries present in the pure crystal have been eliminated, as revealed by high-resolution X-ray diffractometry. The enhanced crystalline perfection has led to improvements in optical transparency and optical polarizability.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 846-852  [ doi:10.1107/S0021889811021303 ]

Structural elucidation of [beta]-(Y,Sc)2Si2O7: combined use of 89Y MAS NMR and powder diffraction

M. Allix, M. D. Alba, P. Florian, A. J. Fernandez-Carrion, M. R. Suchomel, A. Escudero, E. Suard and A. I. Becerro

Synopsis: Although C2/m is the space group of the end members of the Sc2Si2O7-Y2Si2O7 system, the intermediate members crystallize in the lower-symmetry C2 space group. The viability of C2, the only alternative space group matching the NMR results requirements, has been demonstrated by means of synchrotron and neutron powder diffraction data.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 853-857  [ doi:10.1107/S0021889811021315 ]

Characterization of rutile passivation layers formed on Magnéli-phase titanium oxide inert anodes

M. R. Rowles, N. V. Y. Scarlett, I. C. Madsen and K. McGregor

Synopsis: A combined X-ray diffraction/optical microscopy study has confirmed the accuracy of a previously developed novel energy-dispersive X-ray analysis method for the determination of rutile passivation layer thickness on Magnéli-phase titanium oxide inert anodes.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 858-864  [ doi:10.1107/S0021889811024095 ]

Evidence for correlated structural and electrical changes in a Ge2Sb2Te5 thin film from combined synchrotron X-ray techniques and sheet resistance measurements during in situ thermal annealing

M. Putero, T. Ouled-Khachroum, M.-V. Coulet, D. Deleruyelle, E. Ziegler and C. Muller

Synopsis: New insight on the Ge2Sb2Te5 amorphous-to-crystalline phase transition is obtained from combined synchrotron X-ray diffraction, X-ray reflectivity and sheet resistance measurements during thermal annealing. This approach enables direct correlations to be established between structural and electrical changes occurring during the phase transition.

Online 13 July 2011


computer programs


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J. Appl. Cryst. (2011). 44, 865-872  [ doi:10.1107/S0021889811019546 ]

A program to analyze the distributions of unmeasured reflections

L. Urzhumtseva and A. Urzhumtsev

Synopsis: The program FOBSCOM analyzes and characterizes the spatial distribution of unmeasured reflections.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 873-877  [ doi:10.1107/S0021889811023181 ]

gsaslanguage: a GSAS script language for automated Rietveld refinements of diffraction data

S. C. Vogel

Synopsis: A script language to automate Rietveld refinements of powder diffraction data using the GSAS package is presented.

Online 13 July 2011


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J. Appl. Cryst. (2011). 44, 878-881  [ doi:10.1107/S0021889811022503 ]

MetLigDB: a web-based database for the identification of chemical groups to design metalloprotein inhibitors

H. Choi, H. Kang and H. Park

Synopsis: A database of the chemical moieties suitable for the chelative inhibition of biological activity of metal ions in various metalloproteins has been constructed.

Online 28 June 2011


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J. Appl. Cryst. (2011). 44, 882-886  [ doi:10.1107/S0021889811014622 ]

New software for statistical analysis of Cambridge Structural Database data

R. A. Sykes, P. McCabe, F. H. Allen, G. M. Battle, I. J. Bruno and P. A. Wood

Synopsis: A new piece of software for statistical analysis of geometrical, chemical and crystallographic data within the Cambridge Structural Database System is described. This software has been written specifically to deal with chemical structure data and crucially provides simultaneous visualization of the three-dimensional structural information.

Online 8 June 2011


crystallographers


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J. Appl. Cryst. (2011). 44, 887-888  [ doi:10.1107/S0021889811019091 ]

Simon Charles Moss (1934-2011)

Online 8 June 2011


book reviews


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J. Appl. Cryst. (2011). 44, 889  [ doi:10.1107/S0021889811017985 ]

Combined Analysis

Online 8 June 2011


 

J. Appl. Cryst. (2011). 44, 890-894

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