Journal of Applied Crystallography

Volume 29, Part 4 (August 1996)


Cover illustration Cover illustration: Neutron scattering pattern in the (hk0) reciprocal-lattice plane from alpha-AgI at 520 K. The portion shown extends from 0 to 5.4 reciprocal-lattice units in both h and k. Courtesy of D. A. Keen, V. M. Nield and R. L. McGreevy.

obituaries



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J. Appl. Cryst. (1996). 29, 309-310    [doi:10.1107/S0021889896003329]

Bertram Eugene Warren, 1902-1991

L. Muldawer


research papers



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J. Appl. Cryst. (1996). 29, 311-317    [doi:10.1107/S0021889895014932]

Protein-Crystal Density by Volume Measurement and Amino-Acid Analysis

R. Kiefersauer, J. Stetefeld, F. X. Gomis-Rüth, M. J. Romão, F. Lottspeich and R. Huber

Synopsis: The densities of protein crystals have been determined by crys- tal-volume measurement and amino-acid analysis. The method includes free mounting of protein crystals, humidity control and crystal-shape measurements.



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J. Appl. Cryst. (1996). 29, 318-324    [doi:10.1107/S0021889895016669]

Development of a High-Flux- and High-Temperature-Set-Up Bonse-Hart Ultra-Small-Angle X-ray Scattering (USAXS) Diffractometer

T. Koga, M. Hart and T. Hashimoto

Synopsis: A high-flux and high-temperature-set-up Bonse-Hart ultra- small-angle X-ray scattering (USAXS) diffractometer useful for the study of phase transitions has been constructed.



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J. Appl. Cryst. (1996). 29, 325-330    [doi:10.1107/S0021889896001641]

X-ray Multiple Diffraction in Renninger Scanning Mode: Simulation of Data Recorded using Synchrotron Radiation

J. M. Sasaki, L. P. Cardoso, C. Campos, K. J. Roberts, G. F. Clark, E. Pantos and M. A. Sacilotti

Synopsis: The application of the MULTX program for predicting Renninger scanning multiple diffraction data is extended to allow for the simulation of synchrotron-radiation data.



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J. Appl. Cryst. (1996). 29, 331-340    [doi:10.1107/S0021889896001963]

Simulation of Synchrotron White-Beam Topographs. An Algorithm for Parallel Processing: Application to the Study of Piezoelectric Devices

Y. Epelboin

Synopsis: An algorithm for the simulation of synchrotron white-beam topographs on massively parallel machines is presented.



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J. Appl. Cryst. (1996). 29, 341-345    [doi:10.1107/S0021889896000271]

Early Finding of Preferred Orientation: Applications to Direct Methods

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

Synopsis: A statistical method for defining the preferred-orientation plane is discussed and applied.



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J. Appl. Cryst. (1996). 29, 346-352    [doi:10.1107/S0021889896001227]

Surfaces of Cd(S, Se) Nanoparticles by Small-Angle X-ray Scattering

A. Ramos, D. Tchoubar and C. H. Pons

Synopsis: Information about particle surface in a dilute system of nearly isotropic particles is obtained from the zero limit of the chord distribution and the Porod asymptote.



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J. Appl. Cryst. (1996). 29, 353-364    [doi:10.1107/S0021889895017158]

Diffuse X-ray Scattering and Monte-Carlo Study of Guest-Host Interactions in Urea Inclusion Compounds

T. R. Welberry and S. C. Mayo

Synopsis: Detailed diffuse X-ray scattering patterns have been recorded at both ambient (295 K) and low (130-150 K) temperatures for two urea inclusion compounds. The work convincingly demonstrates that the scattering is due to the orientational disorder of the alkanes within the channels of the urea framework, together with accompanying relaxations of the framework itself.



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J. Appl. Cryst. (1996). 29, 365-370    [doi:10.1107/S0021889896000660]

High-Temperature Furnace for an Imaging-Plate Data-Acquisition System

J. Schreuer, A. Baumgarte, M. A. Estermann, W. Steurer and H. Reifler

Synopsis: A furnace, operating between ambient temperature and 1500 K, is described for the automatic collection of X-ray diffraction data on an on-line imaging-plate scanner system (MAR Research). The furnace was used to study the temperature dependence of the complex diffraction phenomena occurring in the decagonal quasicrystal Al72.7Co11.6Ni15.7.



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J. Appl. Cryst. (1996). 29, 371-377    [doi:10.1107/S002188989600221X]

Contrast of Ferroelastic and Ferroelectric Domains in White-Beam X-ray Topographs

X. R. Huang, S. S. Jiang, W. J. Liu, X. S. Wu, D. Feng, Z. G. Wang, Y. Han and J. Y. Wang

Synopsis: White-beam synchrotron topography has been used to study domain structures in several typical ferroelastic and ferroelectric crystals, from which the general mechanisms underlying the domain diffraction by continuous X-ray topography are presented and discussed.



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J. Appl. Cryst. (1996). 29, 378-382    [doi:10.1107/S002188989600235X]

X-ray Polytype Examination of SiC Bulk Crystals in Back-Reflection Geometry

L. Dressler, K. Goetz and J. Kräusslich

Synopsis: Two X-ray methods in back-reflection geometry (diffraction techniques with Ni K[alpha] or Cu K[alpha] radiation, Laue technique with `white' radiation) used for the polytype examination of SiC bulk crystals are described.



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J. Appl. Cryst. (1996). 29, 383-389    [doi:10.1107/S0021889896002816]

Collecting and Processing Neutron Fibre Diffraction Data from a Single-Crystal Diffractometer

P. Langan, R. C. Denny, A. Mahendrasingam, S. A. Mason and A. Jaber

Synopsis: An optimum strategy for collecting fibre diffraction data from a neutron single-crystal diffractometer is proposed. Methods for processing data collected using this strategy are described and illustrated by studies on cellulose.



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J. Appl. Cryst. (1996). 29, 390-402    [doi:10.1107/S0021889895016979]

An Improved Regularization Technique for Analysis of Anomalous X-ray Scattering Data; Platinum Uridine Blue Sulfate as an Example

R. Serimaa, V. Eteläniemi, O. Serimaa, T. Laitalainen and A. Bienenstock

Synopsis: A new iterative way to apply the Tikhonov regularization method for solving partial structure factors from anomalous wide-angle X-ray scattering data is presented.



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J. Appl. Cryst. (1996). 29, 403-410    [doi:10.1107/S0021889896000167]

The Effects of Noise on the Missing-Data-Residue Technique

G. K. Doherty and G. A. Poland

Synopsis: The effects of noise on the missing-data-residue technique are investigated and it is shown that improved results can be obtained by smoothing of the data.



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J. Appl. Cryst. (1996). 29, 411-418    [doi:10.1107/S0021889896000404]

Electron Diffraction Patterns of Fibrous and Lamellar Textured Polycrystalline Thin Films. I. Theory

L. Tang and D. E. Laughlin

Synopsis: A unified geometric theory of electron diffraction patterns of fibrous and lamellar textured polycrystalline thin films has been developed. Expressions that relate the angles subtended by diffraction arcs to the distribution angle of the texture are derived.



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J. Appl. Cryst. (1996). 29, 419-426    [doi:10.1107/S0021889896000416]

Electron Diffraction Patterns of Fibrous and Lamellar Textured Polycrystalline Thin Films. II. Applications

L. Tang, Y. C. Feng, L.-L. Lee and D. E. Laughlin

Synopsis: Electron diffraction patterns of a sputter-deposited polycrystal- line MgO thin film on an SiO2 substrate, of a Ta thin film and of CoCrTa/Cr bilayer films on glass substrates are presented and analyzed based on the theory developed in Paper I by Tang & Laughlin [J. Appl. Cryst. (1996). 29, 411-418].



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J. Appl. Cryst. (1996). 29, 427-434    [doi:10.1107/S0021889896001616]

An Optimization Regularization Method for Determination of Partial Structure Factors from Small-Angle Scattering Experiments

S. R. Kline and E. W. Kaler

Synopsis: All three partial structure factors in a bimodal colloidal mixture can be determined using a solvent contrast-variation technique. A new optimization regularization method is developed and applied to a model set of small-angle scattering data, providing stable solutions.



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J. Appl. Cryst. (1996). 29, 435-437    [doi:10.1107/S0021889896001628]

A New Measurement of Crystal Shapes for Absorption Corrections

T. Izumi, K. Tsuruta, A. Fujitsuka, H. Kuchiji and T. Kurihama

Synopsis: Measurements of crystal shapes made using a charge-coupled-device camera and computer graphics are described.



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J. Appl. Cryst. (1996). 29, 438-445    [doi:10.1107/S0021889896002208]

Anisotropic Elasticity Corrections for Reflection Efficiency and X-ray Standing-Wave Patterns using Bent Crystals

F. N. Chukhovskii, G. Hölzer, O. Wehrhan and E. Förster

Synopsis: The anisotropic elasticity corrections are obtained to evaluate the reflection efficiency and the X-ray standing-wave patterns for bent silicon [orientation (111)] and quartz [orientations (11.0) and (10.1)].



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J. Appl. Cryst. (1996). 29, 446-456    [doi:10.1107/S0021889896003986]

X-ray Multiple Diffraction Phenomenon in the Evaluation of Semiconductor Crystalline Perfection

S. L. Morelhão and L. P. Cardoso

Synopsis: This paper describes X-ray multiple diffraction applied to the characterization of crystalline perfection. The effects of primary and secondary extinction on three-beam diffraction cases are described.



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J. Appl. Cryst. (1996). 29, 457-464    [doi:10.1107/S0021889896003615]

Quantitative Phase Analysis by X-ray Diffraction of Multiphased Binary Alloy Coatings: Application to Brass Coating

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

Synopsis: The application of a multilayered thin-film phase analysis to [alpha]/[beta] brass layers is described.


cryocrystallography papers



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J. Appl. Cryst. (1996). 29, 465-468    [doi:10.1107/S0021889896003172]

Low-cost conversion of a coaxial nozzle arrangement into a stationary low-temperature attachment

T. Kottke, R. J. Lagow and D. Stalke

Synopsis: An easily assembled stationary nozzle accessory designed for the Siemens/Nicolet LTII low-temperature device with standard coaxial nozzle arrangement is described. The attachment significantly improves the efficiency of the cooling device as well as the versatility of the diffractometer.



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J. Appl. Cryst. (1996). 29, 469-470    [doi:10.1107/S0021889895016347]

Ice-free cryo-cooling of protein crystals

P. D. Carr, P. J. Barlow, J. D. Barton, K. J. Edwards, D. C. Pepper, C. Ritherdon and D. L. Ollis

Synopsis: Modifications are described that eliminate ice build-up during data collection from cryo-cooled protein crystals using an RAXIS IIC imaging-plate system and its associated cool nitrogen stream apparatus.


short communications



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J. Appl. Cryst. (1996). 29, 471-473    [doi:10.1107/S0021889895012490]

Atomic thermal parameters of TiN by powder elastic neutron diffraction

J. Bashir, M. Nasir Khan, A. Waheed, N. M. Butt and G. Heger

Synopsis: High-resolution neutron powder diffraction has been used to positively establish the difference between the thermal parameters of metal and nonmetal ions in TiN.


computer programs



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J. Appl. Cryst. (1996). 29, 474-478    [doi:10.1107/S0021889896002282]

BUNYIP: in search of errant symmetry

J. R. Hester and S. R. Hall

Synopsis: A new program for detecting missing symmetry elements in crystal structures is described.



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J. Appl. Cryst. (1996). 29, 479-480    [doi:10.1107/S002188989600163X]

VALENCE: a program for calculating bond valences

I. D. Brown

Synopsis: The DOS program VALENCE is designed to calculate bond valences from bond lengths and vice versa. It can also calculate bond-valence sums and average bond lengths, and can determine bond-valence parameters from the bonding environments of various cations.



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J. Appl. Cryst. (1996). 29, 481-483    [doi:10.1107/S0021889896003056]

FAST: a compact general crystallographic fast Fourier transform (FFT)

D. A. Langs

Synopsis: A space-group-general radix-2 crystallographic fast Fourier transform has been written in only 130 lines of executable Fortran code.



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J. Appl. Cryst. (1996). 29, 484-490    [doi:10.1107/S002188989600026X]

PDBtool: An interactive browser and geometry checker for protein structures

J. Biggs, C. Pu, A. Groeninger and P. E. Bourne

Synopsis: PDBtool is an X/Motif-based tool for studying the features, notably geometry, of macromolecules in Protein Data Bank format.


laboratory notes



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J. Appl. Cryst. (1996). 29, 491-492    [doi:10.1107/S0021889896002191]

A Hewlett-Packard ScanJet scanner with transparencies adaptor as X-ray fibre diffraction photograph densitometer

P. Iannelli

Synopsis: A Hewlett-Packard ScanJet scanner, equipped with a transparencies adaptor, has been used as an X-ray photograph densitometer. After calibration with a Kodak step tablet, this system allows the quantitative acquisition of two-dimensional X-ray diffraction patterns from oriented material.



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J. Appl. Cryst. (1996). 29, 493-494    [doi:10.1107/S0021889896000684]

Interpreting oscillatory Bragg peak positions

D. Dragoi, T. R. Watkins and K. J. Kozaczek

Synopsis: Oscillatory Bragg peak positions are explained using a decoupled system of equations for X-ray diffraction. The refinable parameters, Bragg angle, misorientation and phase shift can be determined with high accuracy.



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J. Appl. Cryst. (1996). 29, 495-497    [doi:10.1107/S0021889896005377]

Construction of a double-radius Guinier diffractometer using Mo K[alpha]1 radiation and a one- or two-dimensional detection system

H. H. Otto and W. Hofmann

Synopsis: A double-radius Guinier diffractometer that uses Mo K[alpha] 1 radiation and a curved imaging-plate detector is recommended as a competitive in-house apparatus for powder measurements of high resolution and accuracy.



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J. Appl. Cryst. (1996). 29, 498-500    [doi:10.1107/S0021889896003998]

A simple technique for preparing low-melting-point samples for neutron powder diffraction

R. M. Ibberson

Synopsis: A straightforward and low-cost method using a chilled stainless-steel mortar is presented to enable highly crystalline powder samples of low-melting-point organic materials to be prepared.


fast communications



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J. Appl. Cryst. (1996). 29, 501-502    [doi:10.1107/S0021889896003068]

The new loading device for texture measurement on the neutron diffractometer TEX-2

H.-G. Brokmeier, U. Zink, T. Reinert and W. Murach

Synopsis: Texture measurement with applied uniaxial tension has been performed. The influence of tensile loading during neutron texture measurement is shown.



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J. Appl. Cryst. (1996). 29, 503-508    [doi:10.1107/S0021889896003792]

Derivation of conventional crystallographic descriptions of new phases from results of ab initio inorganic structure modelling

Y. Le Page, D. D. Klug and J. S. Tseb

Synopsis: In difficult inorganic systems where experimental diffraction data are too scant for crystal structure analysis, ab initio molecular dynamics simulations can suggest structure solutions in the form of atomic coordinates in huge simulation boxes. The deductive algorithm developed here transforms these coordinates into conventional crystallographic descriptions, allowing comparision with available experimental data: difraction, spectroscopic or other.


computer program abstracts



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J. Appl. Cryst. (1996). 29, 509    [doi:10.1107/S0021889896004736]

LAUEX: a user-friendly program for the simulation and indexation of Laue diagrams on UNIX systems

A. Soyer

Synopsis: LAUEX is a user-friendly program running on UNIX systems. It enables the simulation of Laue diagrams from the knowledge of the crystal parameters and orientation, and the indexation of experimental diagrams.


crystallographers



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J. Appl. Cryst. (1996). 29, 509-510    [doi:10.1107/S002188989600475X]

Crystallographers


new commercial products



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J. Appl. Cryst. (1996). 29, 510    [doi:10.1107/S0021889896099621]

New Commercial Products


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