Journal of Applied Crystallography

Volume 39, Part 6 (December 2006)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Curvature mapping onto a surface drawn using the program Curvis. Courtesy of S. Piotto & R. Nesper [J. Appl. Cryst. (2005), 38, 223-227].

research papers


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J. Appl. Cryst. (2006). 39, 777-783  [ doi:10.1107/S002188980603322X ]

Rapid determination of stress factors and absolute residual stresses in thin films

K. J. Martinschitz, E. Eiper, S. Massl, H. Köstenbauer, R. Daniel, G. Fontalvo, C. Mitterer and J. Keckes

Synopsis: A methodology to determine experimental stress factors on the basis of substrate rocking-curve measurements and thin-film elastic strain characterization is presented. The approach is applied to nanocrystalline TiN and CrN thin films.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 784-790  [ doi:10.1107/S0021889806033139 ]

Enhancement of crystalline perfection by organic dopants in ZTS, ADP and KHP crystals as investigated by high-resolution XRD and SEM

G. Bhagavannarayana, S. Parthiban and S. Meenakshisundaram

Synopsis: Enhancement of crystalline perfection due to suitable organic dopants in different nonlinear optical crystals has been clearly demonstrated by employing high-resolution X-ray diffraction. These studies also reveal that a less adsorbent surface layer forms through the complexation of impurities with dopants and thereby prevents the entry of impurities into the bulk crystal lattice.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 791-796  [ doi:10.1107/S0021889806035163 ]

Scattering from laterally heterogeneous vesicles. I. Model-independent analysis

J. Pencer, V. N. P. Anghel, N. Kucerka and J. Katsaras

Synopsis: This paper demonstrates the use of a model-independent method for the detection of lateral heterogeneities in unilamellar vesicles, via the relationship between the Porod invariant, Q = \\textstyle\\int q^{2}I (q )\\,{\\rm d}q, and the contrast between compositionally distinct regions on the vesicle surface.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 797-804  [ doi:10.1107/S0021889806035291 ]

Application of Bayesian analysis to indirect Fourier transformation in small-angle scattering

B. Vestergaard and S. Hansen

Synopsis: Using Bayesian analysis for indirect Fourier transformation in small-angle scattering, it is shown that the probability distribution for the maximum diameter of the scatterer may be useful for indication of heterogeneity of the scattering sample. Furthermore, quantification of the information content in experimental data is described through the number of parameters which may be deduced from the data.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 805-811  [ doi:10.1107/S0021889806037484 ]

Hyperquenching for protein cryocrystallography

M. Warkentin, V. Berejnov, N. S. Husseini and R. E. Thorne

Synopsis: During plunge cooling of small protein crystals in liquid nitrogen or propane, most cooling occurs in the cold gas above the liquid cryogen, not in the liquid. By removing this cold gas layer, cooling rates are increased by at least a factor of ten and required cryoprotectant concentrations are decreased by a factor of four.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 812-825  [ doi:10.1107/S0021889806042245 ]

ENGIN-X: a third-generation neutron strain scanner

J. R. Santisteban, M. R. Daymond, J. A. James and L. Edwards

Synopsis: Optimized neutron optics and novel control software have yielded a 25× increase in performance in time-of-flight neutron strain scanning instrumentation. The design and implementation of the new ENGIN-X strain scanning diffractometer at ISIS, UK, are presented in this work.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 826-830  [ doi:10.1107/S0021889806042208 ]

On the interaction of azithromycin monohydrate with metallic containers

J. Montejo-Bernardo, S. García-Granda, M. Bayod-Jasanada, I. Llorente and L. Llavona

Synopsis: Azithromycin, in its monohydrate form, sticks to the metallic surfaces of the containers in which it is handled. This behaviour is explained with respect to the conformation of the azithromycin molecules in the crystal.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 831-841  [ doi:10.1107/S0021889806036387 ]

Anomalous diffraction at ultra-high energy for protein crystallography

J. Jakoncic, M. Di Michiel, Z. Zhong, V. Honkimaki, Y. Jouanneau and V. Stojanoff

Synopsis: Ultra-high-energy X-ray phasing is discussed as a tool for macromolecular crystallography.

PDB references: 2cgi and 2bpu

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 842-849  [ doi:10.1107/S0021889806038489 ]

Structure matching: measures of similarity and pseudosymmetry

A. Collins, R. I. Cooper and D. J. Watkin

Synopsis: Methods of matching two groups of atoms and analysing their similarity and pseudosymmetry are described.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 850-855  [ doi:10.1107/S0021889806039069 ]

X-ray diffraction cell for studying solid-gas reactions under gas pressures to 100 bar

E. MacA. Gray, D. J. Cookson and T. P. Blach

Synopsis: A cell for studying samples under gas pressure, in transmission mode at high X-ray energy, is described.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 856-870  [ doi:10.1107/S002188980604009X ]

Three-dimensional birefringence imaging with a microscope tilting stage. II. Biaxial crystals

L. A. Pajdzik and A. M. Glazer

Synopsis: The development of a microscope tilting stage suitable for use with birefringence imaging is described.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 871-877  [ doi:10.1107/S0021889806034686 ]

An instrument for time-resolved and anomalous simultaneous small- and wide-angle X-ray scattering (SWAXS) at NSRRC

Y.-H. Lai, Y.-S. Sun, U.-S. Jeng, J.-M. Lin, T.-L. Lin, H.-S. Sheu, W.-T. Chuang, Y.-S. Huang, C.-H. Hsu, M.-T. Lee, H.-Y. Lee, K. S. Liang, A. Gabriel and M. H. J. Koch

Synopsis: A SWAXS instrument for a wide range of applications, including anomalous scattering and time-resolved measurements, is described. Rigorous data reduction routines are implemented to process the large SAXS and WAXS data sets collected during time-resolved SWAXS measurements.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 878-888  [ doi:10.1107/S0021889806039082 ]

Three-dimensional small-angle neutron scattering of shear-induced phase separation in a dynamically asymmetric polymer mixture

S. Koizumi and J.- Suzuki

Synopsis: By rotating a film specimen of polystyrene/poly(vinyl methyl ether), three-dimensional small-angle neutron scattering due to shear-induced phase separation was observed successfully. The results are discussed with reference to a model of dynamical coupling between stress and diffusion.

Online 10 November 2006


short communications


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J. Appl. Cryst. (2006). 39, 889-891  [ doi:10.1107/S0021889806038957 ]

Evaluation of equatorial orientation distributions

C. Burger and W. Ruland

Synopsis: Two conflicting methods reported in the literature for the relationship between axial orientation distributions and equatorial intensity profiles are critically analyzed and their validity assessed.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 892-894  [ doi:10.1107/S0021889806041422 ]

A simple method for motorized alignment of Osmic confocal optics

J. R. Ruble, B.-C. Wang and J. P. Rose

Online 10 November 2006


computer programs


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J. Appl. Cryst. (2006). 39, 895-900  [ doi:10.1107/S0021889806035059 ]

Reduction and analysis of SANS and USANS data using IGOR Pro

S. R. Kline

Synopsis: A software package is presented for performing reduction and analysis of small-angle neutron scattering (SANS) and ultra-small-angle neutron scattering (USANS) data. Model-independent, non-linear and global analysis can be performed, and the package is freely extensible by the end user.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 901-904  [ doi:10.1107/S0021889806041859 ]

MolIso - a program for colour-mapped iso-surfaces

C. B. Hübschle and P. Luger

Synopsis: The computer program MolIso is a tool to visualize charge density results as colour-mapped iso-surfaces.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 905-909  [ doi:10.1107/S0021889806042488 ]

XRD2DScan: new software for polycrystalline materials characterization using two-dimensional X-ray diffraction

A. B. Rodriguez-Navarro

Synopsis: XRD2DScan is a Windows application for displaying and analyzing two-dimensional X-ray diffraction patterns collected with an area detector. This software allows users to take full advantage of diffractometers that are equipped with an area detector but that cannot readily process the information contained in diffraction patterns from polycrystalline materials.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 910-915  [ doi:10.1107/S0021889806042117 ]

DASH: a program for crystal structure determination from powder diffraction data

W. I. F. David, K. Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell and J. C. Cole

Synopsis: The DASH software for solving crystal structures from X-ray powder diffraction patterns is described.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 916-917  [ doi:10.1107/S002188980603785X ]

Fortran90 sources of the subroutines of UMWEG. I. The subroutine UPFORM for the determination of dispersion corrections and scattering-factors for free atoms and ions

E. Rossmanith

Synopsis: The Fortran90 source of the subroutine UPFORM, which provides dispersion corrections and scattering factors for all free atoms and ions in the range 0 [less-than or equal to] sin[theta]/[lambda] [less-than or equal to] 6 Å-1, has been deposited in the IUCr electronic archives.

Online 10 November 2006


 

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J. Appl. Cryst. (2006). 39, 918  [ doi:10.1107/S002188980604249X ]

Fortran90 sources of the subroutines of UMWEG. II. The subroutines providing crystallographic data

E. Rossmanith

Synopsis: The Fortran90 sources of the subroutines of the program UMWEG that provide the crystallographic data necessary for intensity calculations have been deposited in the IUCr electronic archives.

Online 10 November 2006


laboratory notes


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J. Appl. Cryst. (2006). 39, 919-921  [ doi:10.1107/S0021889806037058 ]

Thin-film disorientation measurement using the single-crystal Nonius Kappa CCD diffractometer

E. Aubert, E. Wenger, M. Link, B. Assouar, C. Didierjean and C. Lecomte

Synopsis: The experimental procedure and software analysis tools for thin-film characterization using the dedicated single-crystal Nonius Kappa CCD diffractometer are reported.

Online 10 November 2006


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J. Appl. Cryst. (2006). 39, 922-924  [ doi:10.1107/S0021889806040921 ]

An automated platform for parallel crystallization of small organic molecules

A. J. Florence, A. Johnston, P. Fernandes, N. Shankland and K. Shankland

Synopsis: An automated platform for parallel crystallization of small organic molecules from solution is described.

Online 10 November 2006


book reviews


 

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J. Appl. Cryst. (2006). 39, 925-926  [ doi:10.1107/S0021889806034698 ]

Thin film analysis by X-ray scattering

Online 10 November 2006


 

J. Appl. Cryst. (2006). 39, 927-928

forthcoming meetings and short courses


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