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.

obituaries



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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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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[3.3.1.13,7]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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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

Synopsis:

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


crystallographers



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

Crystallographers


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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