Journal of Applied Crystallography

Volume 39, Part 2 (April 2006)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Curvature mapping onto a surface drawn using the program Curvis. Courtesy of S. Piotto & R. Nesper [J. Appl. Cryst. (2005), 38, 223-227].

research papers


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J. Appl. Cryst. (2006). 39, 137-144  [ doi:10.1107/S0021889805041774 ]

Microradian X-ray diffraction in colloidal photonic crystals

A. V. Petukhov, J. H. J. Thijssen, D. C. 't Hart, A. Imhof, A. van Blaaderen, I. P. Dolbnya, A. Snigirev, A. Moussaïd and I. Snigireva

Synopsis: Small-angle X-ray scattering with an angular resolution of about two microradians is demonstrated in self-assembled colloidal crystals. Detailed information on the range of various order parameters can now be obtained even for colloidal crystals with spacings larger than a micrometre.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 145-150  [ doi:10.1107/S0021889805041798 ]

The combined use of Patterson and Monte Carlo methods for the decomposition of a powder diffraction pattern

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

Synopsis: The pattern decomposition process has been improved by the inclusion of a Patterson method combined with error-correcting codes.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 151-157  [ doi:10.1107/S0021889805041877 ]

Angle calculations for a three-circle goniostat

G. Thorkildsen, H. B. Larsen and J. A. Beukes

Synopsis: A novel description for angle calculations for a three-circle goniometer is presented.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 158-168  [ doi:10.1107/S0021889805042299 ]

Improved statistics for determining the Patterson symmetry from unmerged diffraction intensities

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

Synopsis: The program LABELIT reliably establishes the point group of a data set by testing the point-group symmetry operators individually, rather than by evaluating average statistics over the entire data set.

Online 12 March 2006


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[HTML version][PDF version][CIF][3d view][Structure Factors]  [Buy article online]

J. Appl. Cryst. (2006). 39, 169-175  [ doi:10.1107/S0021889805042457 ]

High-pressure X-ray investigation of zincite ZnO single crystals using diamond anvils with an improved shape

H. Sowa and H. Ahsbahs

Synopsis: The compressibility and the structural variations of ZnO single crystals up to 8.73 GPa were determined. The orientation relations between the low-pressure wurtzite-type and the high-pressure NaCl-type phase were analysed.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 176-179  [ doi:10.1107/S0021889805042779 ]

Glancing-incidence X-ray diffraction for depth profiling of polycrystalline layers

P. Colombi, P. Zanola, E. Bontempi, R. Roberti, M. Gelfi and L. E. Depero

Synopsis: Glancing-incidence X-ray diffraction (GIXRD) is shown to be a powerful technique to obtain information about the thickness of films and coatings. In this work, X-ray reflectivity and GIXRD data are discussed together, and the consistency of the thicknesses evaluated for a crystalline layer by the two techniques is shown.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 180-184  [ doi:10.1107/S0021889805043244 ]

Growth and structure of [alpha]-lactalbumin nanotubes

J. F. Graveland-Bikker, G. Fritz, O. Glatter and C. G. de Kruif

Synopsis: Nanotubes are formed after partial hydrolysis of the milk protein [alpha]-lactalbumin. This scattering study presents dimensions of the [alpha]-lactalbumin nanotubes and a model of their growth.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 185-193  [ doi:10.1107/S0021889806000331 ]

Molecular replacement: the approach of the program REMO

R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, A. M. Mazzone and D. Siliqi

Synopsis: An automated program for molecular replacement has been written which searches for the fitting by rotating the weighted reciprocal lattice of the protein with respect to the calculated transform of the model structure, and uses fast Fourier transform translation functions for locating the molecules.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 194-201  [ doi:10.1107/S0021889806000513 ]

Calibration of a heating/cooling chamber for X-ray diffraction measurements of mechanical stress and crystallographic texture

M. Wohlschlögel, U. Welzel, G. Maier and E. J. Mittemeijer

Synopsis: A commercially available heating/cooling chamber for X-ray diffraction measurements has been calibrated employing an X-ray diffraction-based method and a thermometry-based method. The two methods are compared, and the advantages and disadvantages are discussed.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 202-208  [ doi:10.1107/S0021889806001592 ]

Ultra-small-angle neutron scattering from dense micrometre-sized colloidal systems: data evaluation and comparison with static light scattering

J. Innerlohinger, M. Villa, M. Baron and O. Glatter

Synopsis: Application of the GIFT method works well for evaluation of both neutron and light scattering data, but multiple scattering must be kept negligible. The advantage of light scattering is the fast data acquisition, while USANS covers a wider q range.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 209-221  [ doi:10.1107/S0021889806003098 ]

Activation of a Cu/ZnO catalyst for methanol synthesis

J. W. Andreasen, F. B. Rasmussen, S. Helveg, A. Molenbroek, K. Ståhl, M. M. Nielsen and R. Feidenhans'l

Synopsis: In situ resonant X-ray diffraction, in situ resonant small-angle X-ray scattering and in situ electron energy loss spectroscopy have been applied to the study of nanoscale and crystalline structure during activation of a Cu/ZnO catalyst for methanol synthesis.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 222-229  [ doi:10.1107/S0021889806003980 ]

A new apparatus for measuring mechanical properties at moderate confining pressures in a neutron beamline

S. J. Covey-Crump, R. F. Holloway, P. F. Schofield and M. R. Daymond

Synopsis: A pressure vessel suitable for use at room temperature has been developed which allows neutron diffraction data to be collected from cylindrical samples of up to 10 mm diameter, at confining pressures of up to 160 MPa, whilst they are being mechanically deformed. This vessel is described, together with the results of commissioning experiments on the ENGIN-X beamline at the ISIS neutron facility, Rutherford Appleton Laboratory.

Online 12 March 2006


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[HTML version][PDF version][CIF][3d view][Structure Factors]  [Buy article online]

J. Appl. Cryst. (2006). 39, 230-236  [ doi:10.1107/S0021889806004328 ]

Structural redetermination, thermal expansion and refractive indices of KLu(WO4)2

M. C. Pujol, X. Mateos, A. Aznar, X. Solans, S. Suriñach, J. Massons, F. Díaz and M. Aguiló

Synopsis: The technique of single-crystal growth of KLu(WO4)2 is briefly described and the morphology of the crystals grown is qualitatively studied. Some of its anisotropic properties (thermal expansion tensor, microhardness evaluation and refractive index tensor) have been determined.

Online 12 March 2006


 

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J. Appl. Cryst. (2006). 39, 237-243  [ doi:10.1107/S0021889806003979 ]

Analysis of scattering from polydisperse structure using Mellin convolution

N. Stribeck

Synopsis: Polydispersity and heterogeneity in structure and scattering is treated mathematically by utilization of multidimensional Mellin convolution. A general pathway for analysis is proposed.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 244-251  [ doi:10.1107/S0021889806004717 ]

Effects of cryoprotectant concentration and cooling rate on vitrification of aqueous solutions

V. Berejnov, N. S. Husseini, O. A. Alsaied and R. E. Thorne

Synopsis: Critical concentrations required for vitrification of aqueous solutions are determined for fourteen common cryoprotectants, for sample volumes ranging over four orders of magnitude and covering the range of interest in protein crystallography.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 252-258  [ doi:10.1107/S002188980600481X ]

Spin-echo small-angle neutron scattering for magnetic samples

S. V. Grigoriev, W. H. Kraan, M. Th. Rekveldt, T. Kruglov and W. G. Bouwman

Synopsis: Spin-echo small-angle neutron scattering for magnetic samples is described. The experiment confirms the proposed theoretical description.

Online 12 March 2006


short communications


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J. Appl. Cryst. (2006). 39, 259-261  [ doi:10.1107/S0021889806003232 ]

Hard X-ray surface modes of a periodic multilayer

I. R. Prudnikov

Synopsis: The possibility of generating hard X-ray surface modes of a periodic multilayer has been demonstrated analytically. Feasible experimental applications of these modes are suggested.

Online 12 March 2006


computer programs


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J. Appl. Cryst. (2006). 39, 262-266  [ doi:10.1107/S0021889805035351 ]

A batch-wise non-linear fitting and analysis tool for treating large X-ray diffraction data sets

R. J. Davies

Synopsis: Software for the automated analysis of scattering intensity profiles produced by synchrotron wide- and small-angle X-ray scattering experiments is described. It is capable of batch processing thousands of individual data files without user intervention.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 267-272  [ doi:10.1107/S0021889806008697 ]

A new batch-processing data-reduction application for X-ray diffraction data

R. J. Davies

Synopsis: A new software application to perform batch-wise data reduction is described.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 273-276  [ doi:10.1107/S0021889806005073 ]

Co-refinement of multiple-contrast neutron/X-ray reflectivity data using MOTOFIT

A. Nelson

Synopsis: MOTOFIT is a program for the least-squares co-refinement of multiple-contrast neutron/X-ray reflectometry data.

Online 12 March 2006


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J. Appl. Cryst. (2006). 39, 277-286  [ doi:10.1107/S0021889806004699 ]

ATSAS 2.1, a program package for small-angle scattering data analysis

P. V. Konarev, M. V. Petoukhov, V. V. Volkov and D. I. Svergun

Synopsis: The program package ATSAS 2.1, allowing comprehensive analysis of small-angle X-ray and neutron scattering data, from primary processing to three-dimensional model building, is described.

Online 12 March 2006


computer program abstracts


 

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J. Appl. Cryst. (2006). 39, 287  [ doi:10.1107/S0021889806005590 ]

HEL - a program for model building based on a phased rotation, conformation and translation function

F. Pavelcik

Synopsis: HEL is a program for creating continuous chains of polypeptides or polynucleotides from positioned fragments. Structure fragments are located by the program NUT, which performs a phased rotation, conformation and translation function. The output of HEL is a PDB file.

Online 12 March 2006


books received


 

[HTML version][PDF version]  [Open access]

J. Appl. Cryst. (2006). 39, 288  [ doi:10.1107/S002188980600152X ]

Solid state chemistry: an introduction

Online 12 March 2006


 

J. Appl. Cryst. (2006). 39, 289-292

forthcoming meetings and short courses


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