Journal of Applied Crystallography

Volume 28, Part 3 (June 1995)


Cover illustration Cover illustration: The observed X-ray diffuse scattering in the (h0l) section of 1,3-dibromo-2,5-diethyl-4,6-dimethylbenzene. Courtesy of T. R. Welberry and B. D. Butler.

research papers



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J. Appl. Cryst. (1995). 28, 247-253    [doi:10.1107/S002188989400960X]

Empirical Texture Corrections for Asymmetric Diffraction and Inclined Textures

R. Cerný, V. Valvoda and M. Chládek

Synopsis: Empirical texture corrections have been generalized to include asymmetric diffraction geometries and inclined textures.



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J. Appl. Cryst. (1995). 28, 254-266    [doi:10.1107/S0021889894009623]

On the Principle of a Geometric Mean of Even-Rank Symmetric Tensors for Textured Polycrystals

S. Matthies and M. Humbert

Synopsis: The mathematics of the geometric mean are explained in detail including practicable working formulas and numerical examples.



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J. Appl. Cryst. (1995). 28, 267-273    [doi:10.1107/S0021889894011027]

Study of Imperfections and Structure in Nonlinear-Optical Crystals of [beta]-BaB2O4

Q. L. Zhao

Synopsis: Ordinary helical inclusion-induced dislocations and dislocation loops and their mobility, electrodomain, growth boundary etc. in crystals of [beta]-BaB2O4 have been studied by X-ray topography. The inclusion formation is discussed in terms of the microphase transition from the [beta] to the [alpha] phase or vice versa.



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J. Appl. Cryst. (1995). 28, 274-278    [doi:10.1107/S0021889894011039]

Effects of Surface Relaxation on Powder Diffraction Patterns of Very Fine Particles

A. C. Nunes and D. Lin

Synopsis: A simple model of surface relaxation in nanocrystals generates powder lines whose Gaussian shapes and asymmetric tails mimic details observed in diffraction patterns of colloidal ferrite particles. This suggests that surface relaxation in nanoparticles can be measured with this old technique.



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J. Appl. Cryst. (1995). 28, 279-288    [doi:10.1107/S0021889894011076]

Fourier Filtering of Synchrotron White-Beam Topographs

M. Pilard, Y. Epelboin and A. Soyer

Synopsis: Fourier filtering is applied to the image analysis of synchrotron white-beam topographs. An optimum filter shape is described that provides accurate filtering without Gibbs diffraction artefacts.



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J. Appl. Cryst. (1995). 28, 289-293    [doi:10.1107/S0021889894011088]

Misorientation-Angle Distribution of Randomly Oriented Symmetric Objects

A. Morawiec

Synopsis: Distributions of misorientation angle of randomly oriented symmetric objects are calculated. They are reference distributions for analysis of misorientations of crystallites in textured polycrystalline materials.



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J. Appl. Cryst. (1995). 28, 294-301    [doi:10.1107/S002188989401112X]

Study of Growth Defects and Structure in Nonlinear-Optical Crystals of Lithium Boric Oxide

Q. L. Zhao, Y. S. Huang, D. Y. Tang, A. D. Jiang, W. Z. Zhong and S. K. Hua

Synopsis: Grown-in dislocations and fringes, inclusions, inclusion-induced dislocations and twinned growth have been studied by X-ray topography, and are discussed in terms of the open structure and structural characteristics in crystals of lithium boric oxide.



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J. Appl. Cryst. (1995). 28, 302-305    [doi:10.1107/S0021889894012197]

The Isoscattering Points in X-ray or Neutron Scattering Curves of One- and Two-Dimensional Systems Measured by the Contrast-Variation Method

T. Kawaguchi

Synopsis: The conditions for appearance of the isoscattering points of one-and two-dimensional systems are theoretically derived.



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J. Appl. Cryst. (1995). 28, 306-313    [doi:10.1107/S0021889894014895]

Thermal Expansion of Caesium Halides with the CsCl Structure

K. Wang and R. R. Reeber

Synopsis: Thermal expansion of caesium halides has been approximated by contributions from a quasiharmonic perfect crystal and its thermal defects. Correction to J. Appl. Cryst. (1995). 28, 306-313.



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J. Appl. Cryst. (1995). 28, 314-317    [doi:10.1107/S0021889895000355]

A Novel Beam-Conditioning Monochromator for High-Resolution X-ray Diffraction

N. Loxley, B. K. Tanner and D. K. Bowen

Synopsis: A novel du Mond configuration for high-resolution X-ray diffraction is described. It uses two channels cut in blocks of silicon to provide high-intensity and high-resolution settings, switching being by linear translation.



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J. Appl. Cryst. (1995). 28, 318-326    [doi:10.1107/S0021889894011131]

Angle Calculations for a `2+2' Surface X-ray Diffractometer

K. W. Evans-Lutterodt and M. T. Tang

Synopsis: Angle calculations and corrections for a new type of diffractometer, which has two degrees of freedom for the sample and two degrees of freedom for the detector, are presented.



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J. Appl. Cryst. (1995). 28, 327-334    [doi:10.1107/S0021889894011386]

X-ray Powder Diffraction Structure of Triclinic C60Br24(Br2)2

R. E. Dinnebier, P. W. Stephens, J. K. Carter, A. N. Lommen, P. A. Heiney, A. R. McGhie, L. Brard and A. B. Smith III

Synopsis: This paper describes a triclinic phase of the fullerene derivative of C60Br24 and discusses the transition between it and the high-temperature rhombohedral phase. The structure was solved by Rietveld refinement of a data set taken with synchrotron radiation.



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J. Appl. Cryst. (1995). 28, 335-337    [doi:10.1107/S002188989401191X]

Discrete Thickness Fluctuations in Fe3O4/CoO Multilayers

D. G. Neerinck, R. M. Wolf and J. B. F. aan de Stegge

Synopsis: Interfacial disorder in (111)-Fe3O4/CoO multilayers is investigated by X-ray diffraction. Kinematical structure-factor calculations indicate that discrete interfacial disorder explains the observed selective multilayer splitting.



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J. Appl. Cryst. (1995). 28, 338-340    [doi:10.1107/S002188989401246X]

Dictionary of Protein Stereochemistry

V. S. Lamzin, Z. Dauter and K. S. Wilson

Synopsis: A computer-readable dictionary for protein structure refinement is presented that is based on the set of parameters derived from small-molecule structures. Preliminary results obtained from protein structures refined at atomic resolution are compared with this.



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J. Appl. Cryst. (1995). 28, 341-346    [doi:10.1107/S0021889894012884]

Development of a Low-Temperature X-ray Diffractometer with a Weissenberg Camera utilizing an Image Plate

Y. Kuroiwa, I. Tamura, F. Ohe, H. Jidaisho, K. Akiyama and Y. Noda

Synopsis: A new type of X-ray apparatus with an image plate as an area detector has been developed in order to study phase transitions at low temperatures. Oscillation and Weissenberg photographs down to 12 K have been taken.


computer programs



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J. Appl. Cryst. (1995). 28, 347-351    [doi:10.1107/S0021889894012355]

DEMON/ANGEL: a suite of programs to carry out density modification

F. M. D. A. P. Vellieux, J. F. Hunt, S. Roy and R. J. Read

Synopsis: The DEMON/ANGEL software suite has been developed for density modification by noncrystallographic symmetry averaging, solvent flattening and histogram mapping



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J. Appl. Cryst. (1995). 28, 352-355    [doi:10.1107/S0021889894014056]

LLM: a convolution-based algorithm to simulate the thermal diffuse X-ray scattering from protein crystals using the liquid-like-motion model

T. Thüne

Synopsis: A computer program has been developed to simulate the thermal diffuse scattering from protein crystals. The parameters revealed by this program indicate the coupling of the disorder of the atoms in the protein molecule.


laboratory notes



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J. Appl. Cryst. (1995). 28, 355-357    [doi:10.1107/S0021889894012665]

The `lattice-parameter comparator': a symmetrical axially reversible mounting for two goniometer heads

A. R. Lang

Synopsis: A device designed primarily for use with monochromatized synchrotron radiation for making comparisons of lattice parameters in different parts of the same crystal, or between two separate crystals, is described.



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J. Appl. Cryst. (1995). 28, 357    [doi:10.1107/S0021889895000343]

A heating device for four-circle diffractometers

H. Böhm

Synopsis: A heating device for diffractometers is described that uses a hot stream of nitrogen gas to heat the crystal.


fast communications



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J. Appl. Cryst. (1995). 28, 358-362    [doi:10.1107/S0021889894012367]

Picosecond time-resolved X-ray diffraction during laser-pulse heating of an Au(111) crystal

I. V. Tomov, P. Chen and P. M. Rentzepis

Synopsis: Picosecond Cu K[alpha] X-ray pulses have been used to probe the lattice of a single gold crystal heated by 10 ps optical pulses. Time resolution of 50 ps has been achieved.



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J. Appl. Cryst. (1995). 28, 362-365    [doi:10.1107/S0021889895002706]

Increasing the size of microcrystals by fine sampling of pH limits

A. McPherson

Synopsis: A simple procedure is described that may be useful for increasing the suitability of small crystals of macromolecules for X-ray analysis. It is based on the careful pH titration of mother liquors at the pH limits for the appearance of crystals.


computer program abstracts



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J. Appl. Cryst. (1995). 28, 366-367    [doi:10.1107/S0021889895002160]

DBWS-9411 - an upgrade of the DBWS*.* programs for Rietveld refinement with PC and mainframe computers

R. A. Young, A. Sakthivel, T. S. Moss and C. O. Paiva-Santos

Synopsis: The latest upgrade and the sequencing of the widely used DBWS*.* series of programs are described.


crystallographers



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J. Appl. Cryst. (1995). 28, 367    [doi:10.1107/S0021889895099596]

Crystallographers


new commercial products



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J. Appl. Cryst. (1995). 28, 367-368    [doi:10.1107/S0021889895099584]

New Commercial Products


books received



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J. Appl. Cryst. (1995). 28, 368    [doi:10.1107/S0021889895099572]

Bioinorganic chemistry: inorganic elements in the chemistry of life edited by W. Kaim and B. Swederski



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J. Appl. Cryst. (1995). 28, 368    [doi:10.1107/S0021889895099560]

Chemical kinetics of solids by H. Schmalzried



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J. Appl. Cryst. (1995). 28, 368    [doi:10.1107/S0021889895099559]

Crystal structure analysis for chemists and biologists edited by J. P. Glusker, M. Lewis and M. Rossi


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