Journal of Applied Crystallography

Volume 33, Part 3 Number 2 (June 2000)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Reorientation pathways of the octahedral PF6 anion in KPF6, calculated by an evolution algorithm. Courtesy of K. Knorr (University Kiel, Earth Sciences - Mineralogy) and Fritz Mädler (HMI Berlin) [J. Appl. Cryst. (1999), 32, 902-910].

research papers


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J. Appl. Cryst. (2000). 33, 869-875  [ doi:10.1107/S0021889800000881 ]

Improvement of SAXS measurements on Kratky slit systems by Göbel mirrors and imaging-plate detectors

A. Bergmann, D. Orthaber, G. Scherf and O. Glatter

Synopsis: An improved laboratory SAXS camera based on the Kratky slit system is presented. The divergent X-ray beam is collimated by a Göbel mirror and image-plate detection guarantees linear response even though the intensity is increased by a factor of ten.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 876-881  [ doi:10.1107/S0021889800001175 ]

Use of Cr K[alpha] radiation to enhance the signal from anomalous scatterers including sulfur

W. Kwiatkowski, J. P. Noel and S. Choe

Synopsis: The anomalous signals from scatterers such as sulfur and arsenic have been compared in diffraction data sets collected from an X-ray source with three different targets, Au, Cu and Cr, on a multi-target rotating anode.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 882-887  [ doi:10.1107/S0021889800001837 ]

First results from a macromolecular crystallography system with a polycapillary collimating optic and a microfocus X-ray generator

M. Gubarev, E. Ciszak, I. Ponomarev, W. Gibson and M. Joy

Synopsis: The design and performance of a high-flux X-ray crystallography system, optimized for diffraction measurements from small macromolecular crystals, is described. This system combines a 40 W X-ray generator with a polycapillary collimating optic.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 888-892  [ doi:10.1107/S0021889800001904 ]

Icosahedral quasicrystals applied as a harmonic-free crystal analyser

M. J. Capitan and J. Alvarez

Synopsis: The use of the quasicrystals as crystal analysers has been studied in monochromatic X-ray synchrotron radiation applications. The efficiency of the combination of periodic and quasiperiodic crystals for harmonic rejection is demonstrated.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 893-898  [ doi:10.1107/S0021889800002363 ]

Accurate cells from area-detector images

A. J. M. Duisenberg, R. W. W. Hooft, A. M. M. Schreurs and J. Kroon

Synopsis: The determination of three-dimensional reflection coordinates for an area-detector diffractometer equipped with an Euler or Kappa goniostat is presented. The method is based on comparison of related images obtained from two crystal rotations such that the same reflections are registered, but on different positions on the detector.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 899-908  [ doi:10.1107/S002188980000248X ]

Whole-profile structure solution from powder diffraction data using simulated annealing

A. A. Coelho

Synopsis: Techniques and methods to facilitate the solution of structures by simulated annealing have been developed from the starting point of a space group and lattice parameters.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 909-914  [ doi:10.1107/S0021889800002582 ]

Birefringence imaging of phase transitions: application to Na0.5Bi0.5TiO3

M. Geday, J. Kreisel, A. M. Glazer and K. Roleder

Synopsis: A study of the phase transitions in Na0.5Bi0.5TiO3 using a new microscopy technique for birefringence imaging is presented.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 915-920  [ doi:10.1107/S0021889800002806 ]

Lead mercaptides: materials useful as powder secondary standards and internal references for calibration of X-ray diffractometers at small and medium angles

G. V. D. Tiers and M. L. Brostrom

Synopsis: Long-chain lead alkanethiolates prepared from pure mercaptans provide numerous sharp long-spacing and low-order lines and also very many strong high-order lines between the lines of silicon standard reference material. The resulting statistical accuracy thus extends exact calibration of X-ray diffractometers to intermediate and large d values without other validation or data.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 921-927  [ doi:10.1107/S0021889800002739 ]

Approximate calculation of multiple-diffraction patterns based on Renninger's kinematical `simplest approach'

E. Rossmanith

Synopsis: Analytical expressions for the absolute change of the primary reflection intensity due to multiple diffraction are given in the kinematical approach. It is shown that satisfactory agreement between experiment and theory can be obtained for a mosaic (diamond) as well as for a perfect crystal (silicon) even in the case of strong reflections.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 928-937  [ doi:10.1107/S0021889800003071 ]

Displacements from Cu4Ti in a Cu-Ti single crystal using small-angle and diffuse X-ray scattering: a synchrotron radiation study

O. Lyon, C. Servant and J. P. Simon

Synopsis: Single crystals of Cu-2.5 at.% Ti have been studied by small-angle and large-angle X-ray scattering to determine the displacements induced by the formation and the coarsening of ordered Cu4Ti precipitates. The variation of the atomic scattering factor of Cu near its absorption edge was used to confirm the nature of the precipitates and to show that the scattering appearing near Bragg peaks was due to the displacements of the atoms from their positions, induced by the formation of the precipitates, and not to the segregation of the Ti atoms.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 938-946  [ doi:10.1107/S0021889800003605 ]

Systematic errors in the high-accuracy universal polarimeter: application to determining temperature-dependent optical anisotropy of KDC and KDP crystals

C. Hernández-Rodríguez, P. Gómez-Garrido and S. Veintemillas

Synopsis: A method is proposed to eliminate the systematic error in the high-accuracy universal polarimeter and so obtain good values for the ellipticity in birefringent sections of, for example, a KDP crystal.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 947-952  [ doi:10.1107/S0021889800004118 ]

Chemical and crystallographic investigations on the cracking of blue corundum, Al2O3, produced by the Verneuil technique

C. Rinaudo, P. Orione and A. Zarka

Synopsis: Boules of industrial blue corundum produced using the Verneuil process are single crystals only in the initially grown parts. From the middle of the boule the samples show a macromosaic texture.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 953-957  [ doi:10.1107/S0021889800004283 ]

Resonant X-ray diffraction using high-resolution image-plate data

H. Ehrenberg, M. Knapp, T. Hartmann, H. Fuess and T. Wroblewski

Synopsis: A setup for synchrotron X-ray powder diffraction on samples with high absorption ([mu]R > 10) is described.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 958-963  [ doi:10.1107/S0021889800004441 ]

FBR: a robust method to determine the basis matrix of the Bravais lattice from oscillation images

K. Döhring and P. Tavan

Synopsis: A method for direct-space determination of the basis matrix, particularly for protein crystals of comparatively low quality, is described. The method is based on three-dimensional Fourier analysis in reciprocal space.

Online 1 June 2000


 

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J. Appl. Cryst. (2000). 33, 964-974  [ doi:10.1107/S002188980000460X ]

Effect of a crystallite size distribution on X-ray diffraction line profiles and whole-powder-pattern fitting

J. I. Langford, D. Louër and P. Scardi

Synopsis: A procedure for determining crystallite size distributions, based on theoretical considerations and whole-powder-pattern modelling, is compared with methods of line-profile analysis in which reflections are approximated by an analytical function.

Online 1 June 2000


teaching and education


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J. Appl. Cryst. (2000). 33, 975-976  [ doi:10.1107/S0021889800002442 ]

An introductory exercise in Fourier synthesis and structure-factor calculation for undergraduates, using an EXCEL workbook

M. R. Taylor

Synopsis: An EXCEL (Microsoft Corp.) workbook has been configured to enable spreadsheet calculation of two-dimensional structure factors and Fourier syntheses. An exercise in which it can be used by undergraduate students to solve the structure of potassium bicarbonate in projection is described.

Online 1 June 2000


short communications


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J. Appl. Cryst. (2000). 33, 977-979  [ doi:10.1107/S0021889800003617 ]

Estimation of the background in powder diffraction patterns through a robust smoothing procedure

S. Brückner

Synopsis: The background contribution in powder diffraction patterns is estimated by averaging intensities over large portions of the diffractogram. Bragg peaks are thus treated as `noise', a particular kind of noise being present only as an excess intensity.

Online 1 June 2000


computer programs


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J. Appl. Cryst. (2000). 33, 980-981  [ doi:10.1107/S0021889800001424 ]

OASIS: a computer program for breaking phase ambiguity in one-wavelength anomalous scattering or single isomorphous substitution (replacement) data

Q. Hao, Y. X. Gu, C. D. Zheng and H. F. Fan

Synopsis: OASIS applies a direct-method procedure to break the phase ambiguity intrinsic to one-wavelength anomalous scattering or single isomorphous replacement data.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 982-985  [ doi:10.1107/S0021889800004246 ]

GraphEnt: a maximum-entropy program with graphics capabilities

N. M. Glykos and M. Kokkinidis

Synopsis: A computer program which attempts to automate the procedure of calculating maximum-entropy maps while providing a useful graphical output of the current stage of the calculation has been developed.

Online 1 June 2000


laboratory notes


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J. Appl. Cryst. (2000). 33, 986-987  [ doi:10.1107/S0021889800000844 ]

Ionization chambers for monitoring the position and tilt of X-ray beams

U. W. Arndt and M. P. Kyte

Synopsis: An air-filled ionization chamber with a three-way split anode can be used to measure the tilt and the translation of a collimated X-ray beam with respect to the chamber axis.

Online 1 June 2000


 

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J. Appl. Cryst. (2000). 33, 988-989  [ doi:10.1107/S0021889800005136 ]

A simple technique to control macromolecular crystal nucleation efficiently using a standard vapour-diffusion setup

L. Jovine

Synopsis: Macromolecular crystals with dimensions suitable for data collection can be reproducibly obtained by releasing, for a discrete amount of time, the vapour pressure in both hanging- and sitting-drop experiments, set up at lower precipitant concentrations than those required for crystallization.

Online 1 June 2000


computer program abstracts


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J. Appl. Cryst. (2000). 33, 990-991  [ doi:10.1107/S0021889800006518 ]

CONSCRIPT: a program for generating electron density isosurfaces for presentation in protein crystallography

M. C. Lawrence and P. Bourke

Synopsis: CONSCRIPT provides a tool for rendering protein electron density as a transparent Gouraud-shaded surface suitable for high-quality display in printed and electronic journals.

Online 1 June 2000


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J. Appl. Cryst. (2000). 33, 992  [ doi:10.1107/S0021889800003794 ]

Tcl/Tk-based programs. IV. CALCRYS: crystallographic calculator

L. M. Urzhumtseva and A. G. Urzhumtsev

Synopsis: A new program in the suite of Tcl/Tk-based programs has been developed as a specialized tool for crystallographic calculations.

Online 1 June 2000


 

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J. Appl. Cryst. (2000). 33, 993  [ doi:10.1107/S002188980000306X ]

VOID: a PC program for the location and display of voids in crystal structures

P. McArdle and D. Cunningham

Synopsis: The program VOID provides facilities both for searching for voids, which may be part of the crystal structure or may be due to missing solvent of crystallization, and for their display on a PC.

Online 1 June 2000


 

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J. Appl. Cryst. (2000). 33, 994  [ doi:10.1107/S0021889800006579 ]

ORTHON: transformation from triclinic axes and atomic coordinates to orthonormal ones

I.-H. Suh, Y.-S. Park and J.-G. Kim

Synopsis: The program ORTHON transforms any non-orthonormal cell data and atomic coordinates to orthonormal data.

Online 1 June 2000


 

J. Appl. Cryst. (2000). 33, 995-996

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