Journal of Applied Crystallography

Volume 28, Part 6 (December 1995)


Cover illustration Cover illustration: The observed X-ray diffuse scattering in the (h0l) section of 1,3-dibromo-2,5-diethyl-4,6-dimethylbenzene. Courtesy of T. R. Welberry and B. D. Butler.

research papers



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J. Appl. Cryst. (1995). 28, 661-665    [ doi:10.1107/S0021889895007084 ]

Simultaneous Multiwavelength Anomalous Diffraction (SMAD): an Energy-Dispersive Synchrotron Diffraction Method for Macromolecules

P. L. Lee and C. M. Ogata

Synopsis: A new method for collecting multiwavelength anomalous diffraction data on protein crystals is demonstrated. This method employs a curved-crystal monochromator to measure Bijvoet and dispersive reflections simultaneously.



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J. Appl. Cryst. (1995). 28, 666-672    [ doi:10.1107/S0021889895007114 ]

X-ray Rocking-Curve Analysis of Crystals with Buried Amorphous Layers. Case of Ion-Implanted Silicon

S. Milita and M. Servidori

Synopsis: Ion implanation of a silicon single crystal at a sufficiently large dose can produce an amorphous layer beneath the crystal surface, which causes interesting X-ray interference phenomena. These are discussed here and it is shown that the analysis of rocking curves is unable to give unambiguous values for the rigid outward displacement of the crystalline surface induced by the expansion in the buried amorphous layer.



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J. Appl. Cryst. (1995). 28, 673-689    [ doi:10.1107/S0021889894013099 ]

A Novel Polymer Fibre Diffractometer, based on a Scanning X-ray-Sensitive Charge-Coupled Device

S. Hanna and A. H. Windle

Synopsis: A polymer fibre diffractometer is described that uses a small-area X-ray-sensitive charge-coupled device as its detector. Through multiple snapshots at different goniometer settings and the suitable transformation of each image, a complete undistorted representation of cylindrically averaged reciprocal space is obtained.



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J. Appl. Cryst. (1995). 28, 690-699    [ doi:10.1107/S0021889895007370 ]

Studies of Small Inclusions in Synthetic Diamonds by Optical Microscopy, Microradiography and Transmission Electron Microscopy

A. R. Lang, R. Vincent, N. C. Burton and A. P. W. Makepeace

Synopsis: The composition, crystallography, spatial distribution and size distribution of small inclusions, average size about 1 micrometre, dispersed within synthetic diamonds several mm in diameter, have been examined. Both metallic and silicate phases were identified in included bodies.



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J. Appl. Cryst. (1995). 28, 700-706    [ doi:10.1107/S0021889894008095 ]

X-ray Triple-Crystal Diffractometry and Transmission Electron Microscopy Characterization of Defects in Lattice-Mismatched Epitaxic Structures

R. N. Kyutt, S. S. Ruvimov and T. S. Argunova

Synopsis: X-ray triple crystal diffractometry and transmission electron microscopy have been applied to structure characterization of heavily mismatched semiconducting epitaxic systems. It was shown that misfit dislocations broaden the X-ray reflections in the direction normal to the reciprocal-lattice vector H, while threading dislocations cause peak broadening in both directions, parallel and perpendicular to H.



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J. Appl. Cryst. (1995). 28, 707-716    [ doi:10.1107/S0021889895003657 ]

Quantitative Determination of Low-Phase Volume Fraction in Ferro-Silicon Alloys by the Rietveld Profile-Refinement Method. Neutron Diffraction Data Compared with Other Methods

C. Guéneau and C. Servant

Synopsis: This paper deals with the quantitative determination of low-phase volume fraction in ferro-silicon alloys by the Rietveld profile-refinement method. Neutron diffraction is compared with imaging analysis, chemical analysis and phase-diagram calculation.



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J. Appl. Cryst. (1995). 28, 717-728    [ doi:10.1107/S0021889895005292 ]

Approximations Leading to a Unified Exponential/Power-Law Approach to Small-Angle Scattering

G. Beaucage

Synopsis: A unified exponential/power-law equation is developed that describes small-angle scattering from complex systems. The approach describes mass and surface fractals as well as materials with multiple levels of structure.



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J. Appl. Cryst. (1995). 28, 729-737    [ doi:10.1107/S0021889895005516 ]

The Resolution Function of a Triple-Crystal Diffractometer for High-Energy Synchrotron Radiation. II. Dispersive Laue Geometry

U. Rütt, H.-B. Neumann, H. F. Poulsen and J. R. Schneider

Synopsis: The resolution function of a triple-crystal diffractometer for high-energy synchrotron radiation in a dispersive setting is calculated and compared with experimental data.



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J. Appl. Cryst. (1995). 28, 738-744    [ doi:10.1107/S0021889895009757 ]

On the Number of Statistically Independent Observations in a Powder Diffraction Pattern

A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, M. C. Burla and G. Polidori

Synopsis: A method for deriving the number of statistically independent observations in a powder diffraction pattern is described.



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J. Appl. Cryst. (1995). 28, 745-752    [ doi:10.1107/S0021889895005905 ]

Development of a New Imaging-Plate Diffractometer (IPD-WAS) for Time-Resolved Crystallography with a Laboratory X-ray Source

N. Kamiya and H. Iwasaki

Synopsis: An automatic diffractometer of Weissenberg-camera type with imaging plates and an adjustable multilayer-line-screen system has been newly developed and its performance and practical measurements are presented.



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J. Appl. Cryst. (1995). 28, 753-760    [ doi:10.1107/S0021889895006297 ]

A Method for the Accurate Comparison of Lattice Parameters

D. K. Bowen and B. K. Tanner

Synopsis: A new method of comparison of lattice parameters is described. It uses standard double-crystal diffractometers and is capable of precision similar to that of the Bond method.



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J. Appl. Cryst. (1995). 28, 761-767    [ doi:10.1107/S0021889895006868 ]

The Influence of Cylindrical Geometry on X-ray Stress Tensor Analysis. I. General Formulation

M. François, B. Dionnet, J. M. Sprauel and F. Nardou

Synopsis: A model is proposed to determine by X-ray diffraction the six independent components of the stress tensor for cylindrical symmetry.



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J. Appl. Cryst. (1995). 28, 768-773    [ doi:10.1107/S0021889895007047 ]

CRYSOL - a Program to Evaluate X-ray Solution Scattering of Biological Macromolecules from Atomic Coordinates

D. Svergun, C. Barberato and M. H. J. Koch

Synopsis: A program to evaluate the solution scattering from macromolecules with known atomic structure, taking into account the hydration shell, is presented.



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J. Appl. Cryst. (1995). 28, 774-781    [ doi:10.1107/S0021889895007230 ]

Multimodal Particle-Size Distribution or Fractal Surface of Acrylic Acid Copolymer Nanoparticles: A Small-Angle X-ray Scattering Study using Direct Fourier and Indirect Maximum-Entropy Methods

J. J. Müller, S. Hansen, G. Lukowski and K. Gast

Synopsis: X-ray scattering and model calculations have given evidence of a four-membered multimodal particle-size distribution of surface-fractal acrylic acid copolymer nanoparticles in solution. Maximum-entropy methods are used for data evaluation.



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J. Appl. Cryst. (1995). 28, 782-785    [ doi:10.1107/S0021889895007631 ]

Interpretation of a Specific Point in the Relationship between Zero-Angle Intensity and Contrast Observed by X-ray Small-Angle Scattering

T. Kawaguchi

Synopsis: The condition for appearance of the iso-zero-angle-intensity (isoZAI) point has been theoretically derived.



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J. Appl. Cryst. (1995). 28, 786-792    [ doi:10.1107/S0021889895007679 ]

Microabsorption of X-ray Intensity in Fractal Microstructures

H. Hermann and J. Collazo

Synopsis: The absorption of scattered X-rays is theoretically analysed for samples with fractal internal surface.



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J. Appl. Cryst. (1995). 28, 793-802    [ doi:10.1107/S002188989500848X ]

Restricted Neutron Transmission through a Cylindrical Guide Tube

D. F. R. Mildner, H. Chen and V. A. Sharov

Synopsis: The addition of a coaxial aperture at the entrance of a straight cylindrical tube lowers the acceptance and reduces the average number of reflections relative to unrestricted transmission. The effect of nonperfect reflectivity of the tube inner surface is to increase the transmission as a function of tube radius.



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J. Appl. Cryst. (1995). 28, 803-811    [ doi:10.1107/S0021889895008788 ]

High-Resolution Mapping of Two-Dimensional Lattice Distortions in Ion-Implanted Crystals from X-ray Diffractometry Data

A. Yu. Nikulin, T. E. Gureyev, A. W. Stevenson, S. W. Wilkins, H. Hashizume and D. Cookson

Synopsis: Two-dimensional lattice distortions in near-surface layers of silicon (111) crystals implanted with B+ ions of 100 KeV energy through a periodic oxide mask pattern have been mapped out with spatial resolutions of 0.016 and 0.265 micrometre in the depth and lateral directions, respectively, using triple-crystal synchrotron X-ray diffractometry data.



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J. Appl. Cryst. (1995). 28, 812-819    [ doi:10.1107/S0021889895008806 ]

Defect Structure and Diffuse Scattering of Zirconia Single Crystals at Elevated Temperatures and Simultaneously Applied Electric Field

H. Kahlert, F. Frey, H. Boysen and K. Lassak

Synopsis: Calcia-and yttria-stabilized zirconia show a different ordering behaviour at high temperatures and under an applied electric field. Only in CaO-ZrO2 is an ordering process between microdomains supported by an enhanced ionic motion.



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J. Appl. Cryst. (1995). 28, 820-826    [ doi:10.1107/S0021889895005784 ]

Comparison of Parasitic Scattering from Window Materials used for Small-Angle X-ray Scattering: a Better Beryllium Window

S. J. Henderson

Synopsis: The parasitic scattering of several materials used as windows in SAXS experiments has been measured. Based on the criteria of high strength, high transmission and low parasitic scattering, the best material was found to be IF-1 beryllium.


short communications



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J. Appl. Cryst. (1995). 28, 827-829    [ doi:10.1107/S0021889895006285 ]

Slit-collimated Laue diffraction using synchrotron radiation: an examination of the paraelectric-to-ferroelectric phase transformation in ammonium sulfate

H. L. Bhat, H. Klapper and K. J. Roberts

Synopsis: The use of the synchrotron Laue diffraction technique with a slit-collimated incident beam as a structural probe to examine solid-state phase transformations in single crystals is presented. The utility of the method is demonstrated through a study of the paraelectric-to-ferroelectric phase transition in ammonium sulfate at 223 K.



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J. Appl. Cryst. (1995). 28, 829-834    [ doi:10.1107/S0021889895007722 ]

Direct measurement of diffusion rates in enzyme crystals by video absorbance spectroscopy

P. O'Hara, P. Goodwin and B. L. Stoddard

Synopsis: A simple quantitative method, based on visible absorbances in the crystal measured by digital image analysis, is described for measuring diffusion and binding in the crystal.



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J. Appl. Cryst. (1995). 28, 834-836    [ doi:10.1107/S002188989501096X ]

An enveloped cross rotation function

F. M. D. A. P. Vellieux

Synopsis: A procedure has been developed for the cross-rotation function that uses a truncation of the calculated Patterson by means of an envelope that follows the shape of this Patterson. Test calculations indicate that the resulting orientation is nearly as accurate as that obtained after Patterson correlation refinement of the cross-rotation function orientation.


computer programs



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J. Appl. Cryst. (1995). 28, 837-839    [ doi:10.1107/S0021889895005887 ]

ATOM: X-Windows-based software for quantitative analysis of atomic images

S. Q. Wang

Synopsis: Software has been developed under an X-Windows environment for high-resolution electron microscopy. The program can be very useful for quantitative geometrical analysis of atomic images.



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J. Appl. Cryst. (1995). 28, 839-842    [ doi:10.1107/S0021889895010971 ]

A method of complete generation of back-reflection Laue patterns of any single crystal

C. Marín and E. Diéguez

Synopsis: An increase in the potential of the back-reflection Laue technique is achieved with the computational method proposed for the complete simulation of patterns.



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J. Appl. Cryst. (1995). 28, 842-846    [ doi:10.1107/S0021889895005619 ]

EXTRA: a program for extracting structure-factor amplitudes from powder diffraction data

A. Altomare, M. C. Burla, G. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni and G. Polidori

Synopsis: A program for the reliable estimation of structure-factor amplitudes from powder diffraction data is described.



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J. Appl. Cryst. (1995). 28, 847-852    [ doi:10.1107/S0021889895005723 ]

WPDB - PC Windows-based interrogation of macromolecular structure

I. N. Shindyalov and P. E. Bourne

Synopsis: WPDB provides efficient storage and allows efficient querying of macromolecular structures derived from the Protein Data Bank (PDB). The geometric and sequence properties of structures can be analysed individually or through comparative analysis.


laboratory notes



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J. Appl. Cryst. (1995). 28, 853-855    [ doi:10.1107/S0021889895009708 ]

Glass-capillary collimator for distance compensation and partial monochromatization at rotating-anode X-ray generators

J. J. Müller, H.-E. Gorny, J. Schmalz and U. Heinemann

Synopsis: A straight glass capillary is used for distance compensation at the spatially inaccessible direct-drive side of rotating-anode X-ray generators. Construction and alignment are discussed and its suitability is demonstrated by a precession photograph of hen egg lysozyme.


cryocrystallography papers



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J. Appl. Cryst. (1995). 28, 856-857    [ doi:10.1107/S002188989500762X ]

A crystal mounting device made from a capillary tube for cryogenic macromolecular crystallography

M. Nakasako, T. Ueki, C. Toyoshima and Y. Umeda

Synopsis: A crystal-mounting device for cryogenic macromolecular crystallography has been developed by slicing capillary tubes.


new commercial products



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J. Appl. Cryst. (1995). 28, 858    [ doi:10.1107/S0021889895099511 ]

New Commercial Products


international union of crystallography



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J. Appl. Cryst. (1995). 28, 858-860    [ doi:10.1107/S002188989509950X ]

Prices of IUCr journals


books received



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J. Appl. Cryst. (1995). 28, 860    [ doi:10.1107/S0021889895099493 ]

Modern crystallography, Vol. 2. Structure of crystals edited by B. K. Vainshtein, V. M. Fridkin and V. L. Indenbom



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J. Appl. Cryst. (1995). 28, 860    [ doi:10.1107/S0021889895099481 ]

Structure correlation edited by J. D. Dunitz and H.-B. Bürgi


J. Appl. Cryst. (1995). 28, 861-865

Subject index to volume 28 (1995)


J. Appl. Cryst. (1995). 28, 866-871

Author index to volume 28 (1995)


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