Journal of Applied Crystallography

Volume 37, Part 3 (June 2004)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Volumetric visualization of electron density surrounding a histidine residue, allowing for direct observation of discrete disorder; generated with POVScript+ and rendered with POVRay. Courtesy of T. D. Fenn, D. Ringe & G. A. Petsko [J. Appl. Cryst. (2003), 36, 944-947].

research papers


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J. Appl. Cryst. (2004). 37, 357-361  [ doi:10.1107/S0021889804003097 ]

Limitations of asymmetric parallel-beam geometry

N. A. Raftery and R. Vogel

Synopsis: Bragg diffraction peak profiles and intensities in asymmetric diffraction using a mirror-based parallel-beam geometry were compared with symmetric parallel-beam and Bragg-Brentano diffraction for a powdered quartz sample and NIST standard reference material (SRM) 660a (LaB6).

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 362-368  [ doi:10.1107/S002188980400353X ]

In situ X-ray diffraction analysis of iron ore sinter phases

N. V. Y. Scarlett, I. C. Madsen, M. I. Pownceby and A. N. Christensen

Synopsis: In situ powder X-ray diffraction has been carried out in order to determine the mechanisms of formation of iron ore sinter phases and to investigate the effect of substitution of aluminium for iron in the process.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 369-380  [ doi:10.1107/S0021889804004170 ]

A flux- and background-optimized version of the NanoSTAR small-angle X-ray scattering camera for solution scattering

J. S. Pedersen

Synopsis: A commercially available small-angle X-ray scattering camera, NanoSTAR from Bruker AXS, has been modified to optimize its use for weakly scattering solution samples.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 381-390  [ doi:10.1107/S0021889804004583 ]

Line broadening analysis using integral breadth methods: a critical review

P. Scardi, M. Leoni and R. Delhez

Synopsis: Integral breadth methods for line profile analysis are reviewed, including modifications of the Williamson-Hall method recently proposed for the specific case of dislocation strain broadening. Traditional and modified Williamson-Hall methods confirm their merits for a rapid overview of the line broadening effects and possible understanding of the main causes; however, quantitative results are generally not reliable.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 391-394  [ doi:10.1107/S0021889804005217 ]

Effect of trimethylgallium flow on the structural and optical properties of InGaN/GaN multiple quantum wells

J. C. Zhang, J. F. Wang, Y. T. Wang, M. Wu, J. P. Liu, J. J. Zhu and H. Yang

Synopsis: The increase of trimethylgallium flow decreases dislocation density, especially edge dislocation density which acts as non-radiative recombination centres, and interface roughness, which improves the photoluminescence properties.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 395-398  [ doi:10.1107/S0021889804005564 ]

Faster acquisition of structure-factor amplitudes in surface X-ray diffraction experiments

X. Torrelles and J. Rius

Synopsis: The viability of an alternative data collection strategy to rocking scans is investigated by using as test material a 50 Å thick NBCO thin film grown on an SrTiO3(001) substrate. The procedure, which is based on stationary L scans, i.e. the sample is kept fixed during the L scan, shortens the measuring time by an order of magnitude.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 399-409  [ doi:10.1107/S0021889804005874 ]

Robust indexing for automatic data collection

N. K. Sauter, R. W. Grosse-Kunstleve and P. D. Adams

Synopsis: Improved methods for indexing diffraction patterns from macromolecular crystals are presented. The novel procedures include a more robust way to verify the position of the incident X-ray beam on the detector, an algorithm to verify that the deduced lattice basis is consistent with the observations, and an alternative approach to identify the metric symmetry of the lattice.

Online 11 May 2004


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[HTML version][PDF version][CIF][3d view][Structure Factors]  [Open access]

J. Appl. Cryst. (2004). 37, 410-416  [ doi:10.1107/S0021889804007149 ]

Use of a CCD diffractometer in crystal structure determinations at high pressure

A. Dawson, D. R. Allan, S. Parsons and M. Ruf

Synopsis: Some practical experience in the use of a three-circle diffractometer equipped with a CCD detector in single-crystal studies at high pressure is described.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 417-425  [ doi:10.1107/S0021889804007320 ]

Grain-scale characterization of transformation textures

S. Godet, J. C. Glez, Y. He, J. J. Jonas and P. J. Jacques

Synopsis: The orientation relationships between austenite and bainite are examined by EBSD and represented in Rodrigues-Frank space. Neither the Kurdjumov-Sachs nor the Nishiyama-Wassermann relationship is followed exactly and austenite prior deformation causes variant selection.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 426-437  [ doi:10.1107/S0021889804008374 ]

Neutron imaging with bent perfect crystals. II. Practical multi-wafer approach

A. D. Stoica, M. Popovici, X.-L. Wang, D.-Q. Wang and C. R. Hubbard

Synopsis: Experimental test results on non-dispersive imaging with thick packets of silicon wafers are described and are compared with Monte Carlo simulations.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 438-444  [ doi:10.1107/S0021889804006910 ]

Correction method for the asymmetry of the tangential beam in Couette (or Searle) geometry used in rheo-small-angle neutron scattering

F. Nettesheim, U. Olsson, P. Lindner and W. Richtering

Synopsis: A method of correcting the asymmetry in the scattering of the tangential beam configuration in a rheo-small-angle neutron scattering experiment is proposed. The asymmetry of the scattering in the tangential beam configuration can be attributed to the difference in pathlength for neutrons that are scattered toward compared with those which are scattered away from the axis of rotation of the shear cell; the pathlength problem is solved and a final expression for the two-dimensional scattering intensity is given.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 445-450  [ doi:10.1107/S0021889804007381 ]

First-, second- and third-order correlation function in time-resolved X-ray diffraction experiments

S. Techert

Synopsis: A kinetic description for different time laws in time-resolved X-ray diffraction experiments is derived in the framework of time-dependent correlation functions. The derived time laws were applied to time-resolved studies on a [2+2] photodimerization and a reversible reaction undergoing structural reorganization.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 451-454  [ doi:10.1107/S0021889804007423 ]

A new method to detect an X-ray diffracted beam at an angle of 90°

M. G. Hönnicke, E. M. Kakuno, C. Cusatis and I. Mazzaro

Synopsis: A new method is demonstrated in which a silicon single crystal simultaneously back-diffracts and detects the variation of the photon counting rate when the crystal is in and out of the X-ray back-diffraction condition.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 455-463  [ doi:10.1107/S0021889804007289 ]

Cold pressing of copper single crystals for a large-area doubly focusing monochromator

D. F. R. Mildner, P. C. Brand and D. L. Clem

Synopsis: Cold pressing of virgin copper single-crystal discs introduces anisotropy. Characterization by neutron diffraction shows that the twofold symmetry of the mosaic width of the pressed crystal is modulated by the 2[pi] periodicity introduced by the precession of the reciprocal-lattice vector around the crystal face normal.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 464-471  [ doi:10.1107/S0021889804006478 ]

Ab initio structure determination of m-toluidine by powder X-ray diffraction

M. Rukiah, J. Lefebvre, M. Descamps, S. Hemon and A. Dzyabchenko

Synopsis: The crystal structure of the fragile glass-forming liquid m-toluidine (CH3C6H4NH2) has been solved ab initio at 150 K from powder X-ray diffraction. The crystalline cohesion is achieved by zigzag chains of N-H...N hydrogen-bonding networks, confirmed by minimization of the lattice energy.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 472-476  [ doi:10.1107/S002188980400740X ]

Divergence-slit intensity corrections for Bragg-Brentano diffractometers with circular sample surfaces and known beam intensity distribution

H. Krüger and R. X. Fischer

Synopsis: Bragg-Brentano powder diffractometers equipped with fixed-divergence slits show a loss of intensity at small 2[theta] angles due to the overflow of the beam exceeding the sample surface. To correct this effect, geometrically derived algorithms are presented to calculate correction factors for circular sample surfaces, and it is shown how the beam intensity distribution can be taken into account.

Online 11 May 2004


cryocrystallography papers


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J. Appl. Cryst. (2004). 37, 477-480  [ doi:10.1107/S0021889804002717 ]

An automated temperature-monitoring system for dry-shippers

F. Ridoutt, C. Mueller-Dieckmann, P. A. Tucker and M. S. Weiss

Synopsis: An automated data-logging system was used to monitor the temperature inside a dry-shipper over a period of time in transit.

Online 11 May 2004


short communications


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J. Appl. Cryst. (2004). 37, 481-485  [ doi:10.1107/S0021889804004303 ]

First results of digital topography applied to macromolecular crystals

J. J. Lovelace, A. S. Soares, H. D. Bellamy, R. M. Sweet, E. H. Snell and G. E. O. Borgstahl

Synopsis: A digital CCD camera was modified and used to record many excellent X-ray topographic images quickly from single crystals of insulin.

Online 11 May 2004


computer programs


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J. Appl. Cryst. (2004). 37, 486-492  [ doi:10.1107/S0021889804005229 ]

Absorption corrections for diamond-anvil pressure cells implemented in the software package Absorb6.0

R. J. Angel

Synopsis: The methods for correcting single-crystal intensity data for absorption in diamond-anvil pressure cells are reviewed and a computer program that implements these methods is presented.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 493-497  [ doi:10.1107/S0021889804006715 ]

UMWEG: a program for the calculation and graphical representation of multiple-diffraction patterns. I. Polarization

E. Rossmanith

Synopsis: The expressions concerning the polarization in the three-beam case used in the program UMWEG are given.

Online 11 May 2004


 

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J. Appl. Cryst. (2004). 37, 498-499  [ doi:10.1107/S0021889804008696 ]

ABS: a program to determine absolute configuration and evaluate anomalous scatterer substructure

Q. Hao

Synopsis: The program ABS has been written to determine the absolute configuration by using anomalous scattering data. It also calculates a real-space figure of merit that can be used to assess the quality of the solution for anomalous scatterer sites.

Online 11 May 2004


laboratory notes


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J. Appl. Cryst. (2004). 37, 500-501  [ doi:10.1107/S0021889804005242 ]

Use of plastic capillaries for macromolecular crystallization

R. R. Potter, Y. S. Hong and E. M. Ciszak

Synopsis: Techniques of crystallization of biomolecules in plastic fluorocarbon-formulated capillaries (Nalgene 870 PFA tubing) are presented.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 502-503  [ doi:10.1107/S0021889804007022 ]

A crystallization plate for controlling evaporation in hanging drops

G. A. Nneji and N. E. Chayen

Synopsis: The modification and use of a crystallization plate for controlling the evaporation in hanging-drop trials is described.

Online 11 May 2004


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J. Appl. Cryst. (2004). 37, 504-505  [ doi:10.1107/S0021889804007174 ]

A modified microdialysis button for use in protein crystallization

S. S. J. Lee and R. Cudney

Synopsis: A modified microdialysis button for use in protein crystallization has been designed and manufactured. This new apparatus, called the Microdialysis Rod, allows easier handling and storage, and provides versatility to the users.

Online 11 May 2004


computer program abstracts


 

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J. Appl. Cryst. (2004). 37, 506-507  [ doi:10.1107/S0021889804005849 ]

JECP/SP: a computer program for generating stereographic projections, applicable to specimen orientation adjustment in TEM experiments

X. Z. Li

Synopsis: The computer program JECP/SP, written in Java, for generating stereographic projections, possesses additional functionality applicable to specimen orientation adjustment using the specimen holder in transmission electron microscopy (TEM). The extension can be used to minimize the difficulties encountered when tilting highly beam-sensitive specimens, or small-grain-size specimens with known unit-cell parameters, in TEM experiments.

Online 11 May 2004


addenda and errata


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J. Appl. Cryst. (2004). 37, 508-509  [ doi:10.1107/S0021889804005709 ]

Scattering from capped cylinders. Addendum

H. Kaya and N.-R. de Souza

Synopsis: It is shown that the recently presented scattering form factor for a cylinder with globular end-caps also contains the form factors for cylinders with spherically curved end-caps of any size.

Online 11 May 2004


 

J. Appl. Cryst. (2004). 37, 510-512

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