Journal of Applied Crystallography

Volume 37, Part 6 (December 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, 847-856  [ doi:10.1107/S0021889804018564 ]

Small-angle neutron and X-ray scattering of dispersions of oleic-acid-coated magnetic iron particles

K. Butter, A. Hoell, A. Wiedenmann, A. V. Petukhov and G.-J. Vroege

Synopsis: The composition of magnetic iron-based core-shell colloids (both non-oxidized and oxidized) is revealed by combining polarized small-angle neutron scattering with contrast variation and small-angle X-ray scattering.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 857-861  [ doi:10.1107/S0021889804018758 ]

High-pressure neutron powder diffraction study of the Im\bar{3} phase of ReO3

J.-E. Jørgensen, W. G. Marshall, R. I. Smith, J. Staun Olsen and L. Gerward

Synopsis: Using neutron powder time-of-flight diffraction over the pressure range 1.27-8.01 GPa as well as X-ray diffraction up to 41 GPa, with Fluorinert as the pressure-transmitting medium, the cubic Im\bar{3} phase of ReO3 was found to be stable over 0.5-13.2 GPa and to be highly compressible with a zero-pressure bulk modulus of Bo = 43 (1) GPa. The neutron data were used in least-squares refinements, showing that the ReO6 octahedra remain almost undistorted while the Re-O-Re bond angle decreases from 166.5 (1) to 146.4 (3)° within the investigated pressure range of 1.27 to 8.01 GPa.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 862-866  [ doi:10.1107/S0021889804018928 ]

Vapour-diffusion protein crystallization in newly designed pore strips

C. Dekker, L. Haire and G. Dodson

Synopsis: The crystallization of a set of well known proteins in pore strips has been tested. The results show that crystallization in pore strips is possible, and that nucleation is comparable with that in hanging drops despite the use of smaller volumes.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 867-873  [ doi:10.1107/S0021889804019296 ]

Sample management system for a vast amount of frozen crystals at SPring-8

G. Ueno, R. Hirose, K. Ida, T. Kumasaka and M. Yamamoto

Synopsis: Details of the sample management system at the RIKEN Structural Genomics Beamlines equipped with the sample mounting robot SPACE (SPring-8 Precise Automatic Cryo-sample Exchanger) are described.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 874-882  [ doi:10.1107/S0021889804020990 ]

High-throughput powder diffraction. IV. Cluster validation using silhouettes and fuzzy clustering

G. Barr, W. Dong and C. J. Gilmore

Synopsis: Silhouettes and fuzzy clustering are used to validate cluster assignments when clustering powder diffraction patterns derived from high-throughput experiments.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 883-889  [ doi:10.1107/S0021889804023349 ]

High-resolution strain mapping in bulk samples using full-profile analysis of energy-dispersive synchrotron X-ray diffraction data

A. Steuwer, J. R. Santisteban, M. Turski, P. J. Withers and T. Buslaps

Synopsis: Energy-dispersive synchrotron X-ray diffraction has been employed to map the residual strains around cracks in bulk samples with high spatial and strain resolution using a multiple-peak Pawley refinement with an asymmetric peak profile.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 890-900  [ doi:10.1107/S0021889804022307 ]

The structure of ZrO2 phases and devitrification processes in a Ca-Zr-Si-O-based glass ceramic: a combined a-XRD and XAS study

C. Meneghini, S. Mobilio, L. Lusvarghi, F. Bondioli, A. M. Ferrari, T. Manfredini and C. Siligardi

Synopsis: The effect of the devitrification process on the Zr-containing phases in a CaO-ZrO2-SiO2 glass ceramic has been studied, combining X-ray anomalous diffraction and X-ray absorption spectroscopy techniques.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 901-910  [ doi:10.1107/S0021889804023805 ]

A high-energy triple-axis X-ray diffractometer for the study of the structure of bulk crystals

C. Seitz, M. Weisser, M. Gomm, R. Hock and A. Magerl

Synopsis: The resolution in reciprocal space of a triple-axis diffractometer for high-energy X-ray diffraction located at a stationary tungsten tube is described.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 911-924  [ doi:10.1107/S0021889804022551 ]

Size-strain line-broadening analysis of the ceria round-robin sample

D. Balzar, N. Audebrand, M. R. Daymond, A. Fitch, A. Hewat, J. I. Langford, A. Le Bail, D. Louër, O. Masson, C. N. McCowan, N. C. Popa, P. W. Stephens and B. H. Toby

Synopsis: The line-broadening analysis of a ceria size-strain round-robin sample is presented. Measurements that were carried out with seven instruments, including synchrotron and neutron sources, were the basis for the round robin on the size-strain line-broadening analysis methods; the results are presented and discussed.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 925-933  [ doi:10.1107/S0021889804023076 ]

Multi-wavelength anomalous diffraction method for I and Xe atoms using ultra-high-energy X-rays from SPring-8

K. Takeda, H. Miyatake, S.-Y. Park, M. Kawamoto, N. Kamiya and K. Miki

Synopsis: Ultra-high-energy X-rays of about 35 keV were used for multi-wavelength anomalous diffraction experiments with iodine and xenon derivatives of macromolecular crystals.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 934-940  [ doi:10.1107/S0021889804022034 ]

Mesoscopic residual stresses of plastic origin in zirconium: interpretation of X-ray diffraction results

D. Gloaguen, M. François and R. Guillen

Synopsis: Complementary methods have been used to analyse residual stresses in a heat-treated Zr702 sheet which had undergone uniaxial plastic deformation: X-ray diffraction and self-consistent models.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 941-946  [ doi:10.1107/S0021889804023829 ]

Bent crystals in Laue geometry: dynamical focusing of a polychromatic incident beam

V. Mocella, J. P. Guigay, J. Hrdý, C. Ferrero and J. Hoszowska

Synopsis: Focusing by bent crystals in Laue geometry is improved by combining geometrical focusing with Borrmann-triangle focusing, based on dynamical theory.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 947-956  [ doi:10.1107/S0021889804022502 ]

A new technique for angle-dispersive powder diffraction using an energy-dispersive setup and synchrotron radiation

Y. Wang, T. Uchida, R. Von Dreele, M. L. Rivers, N. Nishiyama, K. Funakoshi, A. Nozawa and H. Kaneko

Synopsis: A new step-scan diffraction technique has been developed, which collects angle-dispersive data using a solid-state detector and white synchrotron radiation for multiple-wavelength monochromatic powder diffraction. Data collected both on [alpha]-Al2O3 powder at ambient conditions and on a mixture of MgO and Au under high pressure were analyzed using the Rietveld technique with various schemes of data treatment; results demonstrate the feasibility and numerous advantages of this technique in situations where X-ray access is limited.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 957-966  [ doi:10.1107/S0021889804023982 ]

Space-group determination from powder diffraction data: a probabilistic approach

A. Altomare, R. Caliandro, M. Camalli, C. Cuocci, I. da Silva, C. Giacovazzo, A. G. G. Moliterni and R. Spagna

Synopsis: A probabilistic algorithm for determining the space group from powder diffraction data is presented.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 967-976  [ doi:10.1107/S0021889804024148 ]

Phase composition depth profiles using spatially resolved energy dispersive X-ray diffraction

A. C. Jupe, S. R. Stock, P. L. Lee, N. N. Naik, K. E. Kurtis and A. P. Wilkinson

Synopsis: Energy dispersive diffraction was used nondestructively to construct depth profiles of the phases in cement cylinders of ~12 mm diameter that had been exposed to aqueous sulfate. ~200 µm spatial resolution along the cylinder radii was achieved at depths of up to ~4 mm below the specimen surface.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 977-987  [ doi:10.1107/S0021889804024343 ]

Termination interference along crystal truncation rods of layered crystals

P. Fenter and C. Park

Synopsis: A general description is developed to explain the occurrence and visibility of pseudo-nodes along crystal truncation rods of layered crystals, called `termination interference', and the relationship of this phenomenon to the terminating plane of the crystal. The characteristics of this interference phenomenon are illustrated through model calculations and by comparison with experimental data.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 988-992  [ doi:10.1107/S0021889804025166 ]

Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography

S. J. Coles and M. B. Hursthouse

Synopsis: Focusing optics have been designed and installed for a molybdenum rotating anode and the resulting increase in beam intensity, and hence data quality, has been quantitatively investigated.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 993-999  [ doi:10.1107/S0021889804024653 ]

Structure determination of nitrato-[kappa]O-bis[2-(2-pyridyl-[kappa]N)amino-5,6-dihydro-4H-1,3-thiazine-[kappa]N]copper(II) nitrate via molecular modelling coupled with X-ray powder diffractometry

M. C. García-Cuesta, A. M. Lozano, J. J. Meléndez-Martínez, F. Luna-Giles, A. L. Ortiz, L. M. González-Méndez and F. L. Cumbrera

Synopsis: The crystal structure of a new copper(II) complex containing the 1,3-thiazine heterocycle has been determined via molecular modelling coupled with X-ray powder diffractometry.

Online 11 November 2004


cryocrystallography papers


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J. Appl. Cryst. (2004). 37, 1000-1003  [ doi:10.1107/S0021889804025403 ]

Temperature characteristics of crystal storage devices in a CP100 dry shipping Dewar

R. L. Owen, M. Pritchard and E. Garman

Synopsis: The long-term temperature characteristics of a dry Dewar with three types of crystal storage holder are determined, as well as the short-term effects of removing and replacing the holders from the Dewar.

Online 11 November 2004


short communications


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J. Appl. Cryst. (2004). 37, 1004-1006  [ doi:10.1107/S0021889804021041 ]

Determining the crystallographic orientation of Avogadro silicon spheres

M. Moore, S. Downes and D. Bayliss

Synopsis: A goniometer has been constructed to enable the crystallographic orientation of highly polished single-crystal silicon spheres, with a mass of 1 kg, to be determined using the back-reflection Laue technique.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1007-1009  [ doi:10.1107/S0021889804022332 ]

The characterization of crystalline particle growth in TiNi thin films

Y. Li, F. Meng, J. Wang and Y. Wang

Synopsis: The specific interfacial area of a crystalline-amorphous two-phase system was investigated using small-angle X-ray scattering.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1010-1012  [ doi:10.1107/S0021889804022642 ]

TEM study of crystalline structures of Cr-N thin films

X. Z. Li, J. Zhang and D. J. Sellmyer

Synopsis: Crystalline structures of Cr-N films have been studied using electron diffraction. A CrN cubic structure with vacancies instead of a Cr2N hexagonal structure was observed in thin films of thickness ~50 nm prepared under a low N2 partial pressure (P_{{\rm N}_{2}} = 3 × 10-3 Pa).

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1013-1014  [ doi:10.1107/S002188980402254X ]

A simplified correction function for the effect of surface roughness in X-ray powder diffraction

V. Sidey

Synopsis: The empirical monoparametric function SR = ([theta]/90)(S/[theta]) (where S is the refinable parameter and the angle [theta] is given in degrees) has been suggested for Rietveld analysis as a practical replacement for the commonly used surface roughness correction functions.

Online 11 November 2004


computer programs


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J. Appl. Cryst. (2004). 37, 1015-1019  [ doi:10.1107/S0021889804021193 ]

MODY: a program for calculation of symmetry-adapted functions for ordered structures in crystals

W. Sikora, F. Bialas and L. Pytlik

Synopsis: A computer program for the calculation of symmetry-adapted functions which can be used for the description of various types of ordered structures resulting from symmetry-lowering phase transitions in crystals is presented.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1020-1024  [ doi:10.1107/S0021889804021260 ]

PRINSAS - a Windows-based computer program for the processing and interpretation of small-angle scattering data tailored to the analysis of sedimentary rocks

A. L. Hinde

Synopsis: Processing raw small-angle neutron and X-ray scattering data, displaying the scattering curves, and interpreting the curves using interactive plots, is made easy with the Windows-based program PRINSAS.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1025-1028  [ doi:10.1107/S0021889804021417 ]

Automatic structure determination from powder data with EXPO2004

A. Altomare, R. Caliandro, M. Camalli, C. Cuocci, C. Giacovazzo, A. G. G. Moliterni and R. Rizzi

Synopsis: The new features of EXPO2004, the advanced version of EXPO, are described.

Online 11 November 2004


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J. Appl. Cryst. (2004). 37, 1029-1033  [ doi:10.1107/S002188980402165X ]

STEREOPOLE: software for the analysis of X-ray diffraction pole figures with IDL

I. Salzmann and R. Resel

Synopsis: STEREOPOLE is a software package for the analysis of X-ray diffraction pole figures, allowing experimental data to be compared graphically with simulated results, and epitaxic relationships to be evaluated between up to five different crystal layers.

Online 11 November 2004


laboratory notes


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J. Appl. Cryst. (2004). 37, 1034-1037  [ doi:10.1107/S0021889804022885 ]

New hermetic sample holder for radioactive materials fitting to Siemens D5000 and Bruker D8 X-ray diffractometers: application to the Rietveld analysis of plutonium dioxide

R. C. Belin, P. J. Valenza, M. A. Reynaud and P. E. Raison

Synopsis: A new hermetic sample holder for radioactive samples has been developed. Its design offers very accurate and reliable sample positioning.

Online 11 November 2004


computer program abstracts


 

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J. Appl. Cryst. (2004). 37, 1038  [ doi:10.1107/S0021889804019168 ]

MolXtl: molecular graphics for small-molecule crystallography

D. W. Bennett

Synopsis: MolXtl is an interactive Microsoft Windows program that allows users to create molecular structures on the computer screen from scratch, modify existing structures, and view, print and store structural images as line drawings or rendered `pixel' drawings. It provides the means to determine fractional coordinates of added atoms, add or subtract atoms or bonds, rotate and translate groups, check for interatomic contacts, select working coordinates, etc.

Online 11 November 2004


new commercial products


 

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J. Appl. Cryst. (2004). 37, 1039  [ doi:10.1107/S002188980402432X ]

Thermo Electron announces a new spectroscopy sampling accessories and supplies catalog

Online 11 November 2004


 

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J. Appl. Cryst. (2004). 37, 1039  [ doi:10.1107/S0021889804024331 ]

PANalytical - celebrating over 50 years of innovation in analytical X-ray

Online 11 November 2004


 

J. Appl. Cryst. (2004). 37, 1040-1041

forthcoming meetings and short courses


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