Journal of Applied Crystallography

Volume 29, Part 3 (June 1996)

Cover illustration Cover illustration: Neutron scattering pattern in the (hk0) reciprocal-lattice plane from alpha-AgI at 520 K. The portion shown extends from 0 to 5.4 reciprocal-lattice units in both h and k. Courtesy of D. A. Keen, V. M. Nield and R. L. McGreevy.


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J. Appl. Cryst. (1996). 29, 219-221    [doi:10.1107/S0021889896002890]

David Powell Shoemaker, 1920-1995

V. Schomaker and K. Hedberg

research papers

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J. Appl. Cryst. (1996). 29, 222-229    [doi:10.1107/S0021889895009745]

Study of Biaxial Stress Induced by Cosputtered Thin Molybdenum Silicide Films in Silicon Single-Crystal Substrates

K. Lal, R. Mitra, G. Srinivas and V. D. Vankar


Biaxial stress in the system of 100 nm-thick cosputtered MoSi2 films on silicon substrates has been investigated by the use of a double-crystal X-ray diffractometer for curvature measurements, diffractometry and topography. Bending of the blank wafer increases the stress and must always be taken into account.

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J. Appl. Cryst. (1996). 29, 230-235    [doi:10.1107/S0021889895014439]

A High-Resolution Multiple-Crystal Monochromator for X-ray Diffraction Studies

C. Giannini and L. Tapfer


A new four-crystal monochromator system is presented. A beam divergence of 0.011 mrad and a wavelength dispersion of 4 × 10-5 are given as the best monochromator performances.

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J. Appl. Cryst. (1996). 29, 236-240    [doi:10.1107/S0021889895014750]

A Spreadsheet Approach to Automated Protein Crystallization

G. R. Andersen and J. Nyborg


A set of Excel 4.0 macros is used to prepare and analyse protein crystallization experiments. A crystallization robot controlled by macros is also described.

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J. Appl. Cryst. (1996). 29, 241-245    [doi:10.1107/S0021889895015354]

Enumeration and Classification of Anomaly/Peak Bases in Two-Dimensional Intensity Histograms. Application of Graph Theory to Crystallographic Data Imaging

J. H. Reibenspies


Graph theory is employed to classify anomaly/peak bases in two-dimensional histograms from area-detector data.

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J. Appl. Cryst. (1996). 29, 246-260    [doi:10.1107/S0021889896000659]

Quantitative Analysis of Time-Resolved Laue Diffraction Patterns

Z. Ren, K. Ng, G. E. O. Borgstahl, E. D. Getzoff and K. Moffat


Time-resolved Laue diffraction images obtained during relaxation of photoactive yellow protein from its photostationary state have been integrated by an analytical profile-fitting technique. Good-quality difference Fourier maps are obtained and the optimum strategies for data acquisition and analysis are identified.

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J. Appl. Cryst. (1996). 29, 261-264    [doi:10.1107/S0021889896000180]

Refinement of 2-Amino-6-(4-methyl-1-piperazinyl)-4-(tricyclo[,7]dec-1-yl)-1,3,5-triazine at Three Different Temperatures using Image-Plate Data

A. Perrakis, T. R. Schneider, E. Antoniadou-Vyzas, Z. Dauter and S. J. Hamodrakas


A three-temperature diffraction experiment was carried out in order to clarify the adamantyl disorder in a small molecule. The disorder appears to be dynamical with an energy barrier that cannot be crossed below 150 K. Image-plate data were used throughout and provided an excellent data set for accurate refinement.

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J. Appl. Cryst. (1996). 29, 265-269    [doi:10.1107/S0021889895015664]

Phase Transition of KNO3 Monitored by Synchrotron X-ray Powder Diffraction

A. Christensen, P. Norby, J. C. Hanson and S. Shimada


A synchrotron X-ray powder diffraction investigation of the [beta]-to-[bold gamma] and the [bold gamma]-to-[alpha] phase transitions in KNO3 is presented.

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J. Appl. Cryst. (1996). 29, 270-278    [doi:10.1107/S0021889895015676]

Towards Automatic Indexing of the Laue Diffraction Pattern

R. B. G. Ravelli, A. M. F. Hezemans, H. Krabbendam and J. Kroon


A semi-automatic method, based on the recognition of conics by a plane-search algorithm in reciprocal space, is presented for the indexing of the Laue diffraction pattern.

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J. Appl. Cryst. (1996). 29, 279-284    [doi:10.1107/S0021889896000283]

Observation of Periodic Domain Inversion in Periodically Poled LiNbO3 by High-Resolution Topography

Z. W. Hu, P. A. Thomas and J. Webjörn


Periodic domain inversion in an electric-field poled LiNbO3 crystal has been studied using high-resolution multiple-crystal multiple-reflection diffraction topography.

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J. Appl. Cryst. (1996). 29, 285-290    [doi:10.1107/S0021889896000908]

Reverse Monte Carlo Analysis of Powder Patterns

W. Montfrooij, R. L. McGreevy, R. Hadfield and N. H. Andersen


A reverse Monte Carlo algorithm for the analysis of powder diffraction data is presented, which models Bragg scattering as well as diffuse scattering.

teaching and education in crystallography

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J. Appl. Cryst. (1996). 29, 291-295    [doi:10.1107/S0021889896000647]

Optimized Schedule for Large Crystallography Meetings

Y. Le Page


The ACA'95 meeting was scheduled using a novel method for numerical minimization of conflicts between sessions, from the results of an e-mail poll of crystallographers about the session topics they most wished to attend. The meeting went pretty much according to the forecast from the poll, with just a few explainable surprises.

short communications

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J. Appl. Cryst. (1996). 29, 296-300    [doi:10.1107/S0021889896000672]

Help for checking space-group symmetry

M. Nardelli


Ten examples of crystal structures are considered to show how the PARST program works when it compares atomic sets in the search for lost symmetries.

computer programs

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J. Appl. Cryst. (1996). 29, 301-303    [doi:10.1107/S0021889895014920]

POWDER CELL - a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns

W. Kraus and G. Nolze


The program represents the crystal structure and the corresponding powder pattern simultaneously. Translations and rotations of a preselected part of the asymmetric unit realize a simple manipulation of the structure.

computer program abstracts

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J. Appl. Cryst. (1996). 29, 304    [doi:10.1107/S0021889895014993]

AXES1.4 - a program for the preparation of parameter input files for FULLPROF

H. Mändar, T. Vajakas, J. Telsche and R. E. Dinnebier


A new version of MS-DOS program AXES for X-ray powder diffraction analysis is presented, including graphics facilities and dialogues for editing the initial data and parameters necessary for the Rietveld program FULLPROF.

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J. Appl. Cryst. (1996). 29, 304-305    [doi:10.1107/S0021889895016323]

NOPT - a program for optical-activity calculations on a PC

D. Mucha, K. Stadnicka, A. M. Glazer and V. Devarajan


Optical activity in specified crystallographic directions, main refractive indices and other optical properties are calculated from crystal data using a dipole-dipole interaction model.

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J. Appl. Cryst. (1996). 29, 305-306    [doi:10.1107/S0021889895015081]

IVTON - a program for the calculation of geometrical aspects of crystal structures and some crystal chemical applications

T. Balic Zunic and I. Vickovic


A system for various crystal structure geometry calculations with some new measures of the regularity of atomic coordinations is presented.

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J. Appl. Cryst. (1996). 29, 306    [doi:10.1107/S0021889895016311]

ABSEN - a PC computer program for listing systematic absences and space-group determination

P. McArdle


A PC program is presented that makes space-group determination convenient and systematic.

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J. Appl. Cryst. (1996). 29, 306-307    [doi:10.1107/S0021889896002221]

STEREOGRAMS - a program for calculating stereographic projections

S. Weber


A software package for PCs is presented that calculates and plots stereograms for arbitrary orientations.


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J. Appl. Cryst. (1996). 29, 307    [doi:10.1107/S0021889896004748]


new commercial products

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J. Appl. Cryst. (1996). 29, 307-308    [doi:10.1107/S0021889896099633]

New Commercial Products

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