Journal of Applied Crystallography

Volume 32, Part 1 (February 1999)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Simulated diffraction pattern for a two-dimensionally disordered decasil (porous SiO2) calculated using a fast recursive algorithm. The plane is perpendicular to c with the reciprocal index l = 1; the error probability is 0.5 and the intensities are scaled to 25% of the highest value. Courtesy of Peter Daniels.

research papers


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J. Appl. Cryst. (1999). 32, 1-10  [ doi:10.1107/S002188989800497X ]

Electric properties of KTiOPO4 and NaTiOPO4 from temperature-dependent X-ray diffraction

S. Dahaoui, N. K. Hansen, J. Protas, H.-G. Krane, K. Fischer and G. Marnier

Synopsis: The origins of pyroelectricity and ionic conductivity on an atomic scale are described using results from accurate X-ray diffraction analyses, at several temperatures, of the electron-density distribution.

Online February 1999


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J. Appl. Cryst. (1999). 32, 11-14  [ doi:10.1107/S0021889898005172 ]

Geometric distortion corrections for fiber-optic tapers in X-ray charge-coupled-device detectors

W. A. Paciorek, M. Meyer and G. Chapuis

Synopsis: A simple algorithm is proposed for quantifying and correcting geometric distortions introduced by fiber-optic tapers in an X-ray CCD detector with direct taper coupling.

Online February 1999


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J. Appl. Cryst. (1999). 32, 15-20  [ doi:10.1107/S0021889898006189 ]

Crystal structures of a solvated and unsolvated sulfone cyclic oligomer

J. A. Kaduk, P. J. Cahill and L. N. Venkateshwaran

Synopsis: The conformation of the macrocyclic [2+2] dimer formed from 4,4'-dichlorodiphenyl sulfone and bisphenol-A has been determined in the unsolvated material and in the dimethyl sulfoxide solvate. Intermolecular phenyl-plenyl stacking interactions are apparently important in determining the conformation in the solid state.

Online February 1999


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J. Appl. Cryst. (1999). 32, 21-26  [ doi:10.1107/S0021889898009297 ]

Restitution conditions of the parent cubic texture from the inherited hexagonal texture in the [beta]-[alpha] phase transformation

M. Humbert and N. Gey

Synopsis: The conditions for calculating the parent texture from the inherited texture in the [beta]-[alpha] transformation are discussed. The use of a specific correlation function allows information to be gained in the case of variant selection.

Online February 1999


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J. Appl. Cryst. (1999). 32, 27-35  [ doi:10.1107/S0021889898009765 ]

X-ray diffraction study of concentration depth profiles of binary alloy coatings during thermal diffusion: application to brass coating

B. Bolle, A. Tidu and J. J. Heizmann

Synopsis: Using the Houska method based on X-ray diffraction-line profile analysis, new mathematical treatments are proposed to compute the concentration depth profile of thin films obtained by diffusion. Concentration depth profiles of a brass layer are reported.

Online February 1999


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J. Appl. Cryst. (1999). 32, 36-50  [ doi:10.1107/S0021889898009856 ]

Rietveld refinement guidelines

L. B. McCusker, R. B. Von Dreele, D. E. Cox, D. Louër and P. Scardi

Synopsis: A set of general guidelines for structure refinement using the Rietveld (whole-profile) method has been formulated by the IUCr Commission on Powder Diffraction. The practical rather than the theoretical aspects are discussed.

Online February 1999


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J. Appl. Cryst. (1999). 32, 51-59  [ doi:10.1107/S0021889898010206 ]

Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting

S. Yamazaki and H. Toraya

Synopsis: A new weight function for the minimization function used in the Rietveld method has been applied to the determination of site occupancy under various refinement conditions. The accuracy of refined site-occupancy parameters of Mg2-xMnxSiO4 was comparable to that obtained in single-crystal studies.

Online February 1999


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J. Appl. Cryst. (1999). 32, 60-64  [ doi:10.1107/S0021889898010292 ]

Structural characterization of free-standing gallium arsenide coiled membranes produced by micromachining

K. Lal, S. N. N. Goswami, J. Miao and H. L. Hartnagel

Synopsis: High-resolution X-ray diffraction study of coiled membrane sensors has revealed in-built stresses, manifested as tilts between different segments of the sensor, and the morphology of the cavity below the membrane. The degree of crystalline perfection of the membrane has been determined.

Online February 1999


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J. Appl. Cryst. (1999). 32, 65-70  [ doi:10.1107/S0021889898010474 ]

Calibration of spiral-readout image-plate detectors

M. A. White, S. J. Watowich and R. O. Fox

Synopsis: An improved method of calibrating disk-like image-plate systems is shown to dramatically reduce systematic errors in structure factors and refined protein models.

Online February 1999


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J. Appl. Cryst. (1999). 32, 71-81  [ doi:10.1107/S0021889898010486 ]

Small-angle X-ray scattering analysis of craze-fibril structures

G. J. Salomons, M. A. Singh, T. Bardouille, W. A. Foran and M. S. Capel

Synopsis: Three variations of the Porod-law model have been applied to the small-angle scattering from craze-fibril structures. It was determined that the sigmoidal-gradient model of diffuse boundaries provides the best description of these oriented rod-like structures.

Online February 1999


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J. Appl. Cryst. (1999). 32, 82-88  [ doi:10.1107/S0021889898010553 ]

Laser-induced transient structure and stress in a platinum(111) crystal studied by time-resolved X-ray diffraction

P. Chen, I. V. Tomov and P. M. Rentzepis

Synopsis: Nanosecond time-resolved X-ray diffraction measurements of Pt(111) transient lattice spacing induced by laser heating are described.

Online February 1999


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J. Appl. Cryst. (1999). 32, 89-97  [ doi:10.1107/S0021889898010620 ]

A tangent formula derived from Patterson-function arguments. VI. structure solution from powder patterns with systematic overlap

J. Rius, C. Miravitlles, H. Gies and J. M. Amigó

Synopsis: The direct methods sum function is adapted to cope with data from powder patterns with systematic overlap. In contrast to usual two-stage procedures, both multiplet decomposition and phase refinement are carried out simultaneously.

Online February 1999


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J. Appl. Cryst. (1999). 32, 98-101  [ doi:10.1107/S0021889898010656 ]

Implementation of a six-dimensional search using the AMoRe translation function for difficult molecular-replacement problems

S. Sheriff, H. E. Klei and M. E. Davis

Synopsis: A six-dimensional molecular-replacement search has been implemented using Perl scripts to drive the AMoRe translation function and to analyze the results.

Online February 1999


cryocrystallography papers


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J. Appl. Cryst. (1999). 32, 102-105  [ doi:10.1107/S0021889898009686 ]

Use of cryoprotectants in combination with immiscible oils for flash cooling macromolecular crystals

P. D. Kwong and Y. Liu

Synopsis: The high concentration of cryoprotectant needed to prevent ice formation during cooling to cryogenic temperatures sometimes damages the fragile crystals it is supposed to protect. The described combination procedure permits the successful flash cooling at greatly reduced concentration of cryoprotectant.

Online February 1999


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J. Appl. Cryst. (1999). 32, 106-112  [ doi:10.1107/S002188989801053X ]

A gentle vapor-diffusion technique for cross-linking of protein crystals for cryocrystallography

C. J. Lusty

Synopsis: A new method for glutaraldehyde cross-linking of protein crystals is presented. The introduction of intermolecular cross-links serves to prevent lattice disorder of fragile crystals during rapid-cooling procedures.

Online February 1999


short communications


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J. Appl. Cryst. (1999). 32, 113-114  [ doi:10.1107/S0021889898010498 ]

Isotope effects in solution small-angle X-ray scattering

S. J. Henderson

Synopsis: The importance of recognizing the difference between H2O and D2O solvents for SAXS is discussed.

Online February 1999


computer programs


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J. Appl. Cryst. (1999). 32, 115-119  [ doi:10.1107/S0021889898007717 ]

SIR97: a new tool for crystal structure determination and refinement

A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori and R. Spagna

Synopsis: The program SIR97 is a versatile tool for direct solution and complete refinement of crystal structures.

Online February 1999


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J. Appl. Cryst. (1999). 32, 120-124  [ doi:10.1107/S0021889898010504 ]

The design and implementation of SnB version 2.0

C. M. Weeks and R. Miller

Synopsis: A new version (v2.0) of the direct-methods program SnB is described. SnB v2.0 has been successfully applied to a structure containing 1000 unique non-H atoms and a Se substructure with 30 anomalous sites.

Online February 1999


CIF applications


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J. Appl. Cryst. (1999). 32, 125-133  [ doi:10.1107/S0021889898005160 ]

CIF Applications. XI. A La Mode: a ligand and monomer object data environment. I. Automated construction of mmCIF monomer and ligand models

L. Clowney, J. D. Westbrook and H. M. Berman

Synopsis: A new ligand and monomer object data environment named A La Mode is described for building chemical-component models in the mmCIF representation from surveys of high-resolution small-molecule crystal structures. Examples of the application of this system are presented for an intercalating drug component and for a nucleotide unit constructed from independent base, sugar and phosphate constituents.

Online February 1999


laboratory notes


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J. Appl. Cryst. (1999). 32, 134-135  [ doi:10.1107/S0021889898010681 ]

Condensation-free X-ray diffraction data collection with capillaries at 277  K

D. Lim, Q. Ye and Z. Jia

Synopsis: Sealing with oil plugs was used as a means to prevent condensation problems in the collection of X-ray diffraction data at 277  K with capillaries cooled by a gas stream from a cryocooler.

Online February 1999


international union of crystallography


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J. Appl. Cryst. (1999). 32, 136-142  [ doi:10.1107/S0021889898015465 ]

Notes for Authors 1999

Online February 1999


J. Appl. Cryst.. (1999). 32, 0

forthcoming meetings and short courses.


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