Journal of Applied Crystallography

Volume 30, Part 6 (December 1997)

Cover illustration Cover illustration: A crystal of the protein phosphorylase b flash-cooled to 100 K in a 1 mm-diameter mohair loop prior to collection of X-ray diffraction data. Courtesy of Elspeth Garman and Stephen Lee, University of Oxford.

research papers

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J. Appl. Cryst. (1997). 30, 889-892    [doi:10.1107/S0021889896014549]

X-ray Compton Scattering from Aluminium and Silicon Crystals at Low Scattering Angles

M. Yamada and M. Hida

Synopsis: A correction is shown for the Compton scattering intensity that is calculated theoretically for free atoms, if the loosely bound outer electrons of the atoms construct the conduction or valence band in crystals, typically in the case of aluminium and silicon.

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J. Appl. Cryst. (1997). 30, 893-899    [doi:10.1107/S0021889896015853]

Neutron Powder Investigations of Zr0.85Ca0.15O1.85 Sinter Material at Temperatures up to 1100 K and with a Simultaneously Applied Electric Field

H. Kahlert, H. Boysen and F. Frey

Synopsis: Atomic displacement parameters were derived from a temperature-factor analysis of Bragg reflections. An interpretation is given towards the migration of the oxygen ions under the action of an applied direct-current electric field.

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J. Appl. Cryst. (1997). 30, 900-904    [doi:10.1107/S0021889897001684]

A New Small-Angle X-ray Scattering Instrument on the French CRG Beamline at the ESRF Multiwavelength Anomalous Scattering/Diffraction Beamline (D2AM)

J. P. Simon, S. Arnaud, F. Bley, J. F. Berar, B. Caillot, V. Comparat, E. Geissler, A. de Geyer, P. Jeantey, F. Livet and H. Okuda

Synopsis: The design and performance of the new SAXS modular instrument having easily variable wavelength are described. Tests reveal a previously unrecognized phenomenon, namely diffuse scattering from the mirrors; this can be reduced by rearrangement of the positions of the slits.

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J. Appl. Cryst. (1997). 30, 905-908    [doi:10.1107/S0021889897002483]

X-ray Reflectometer for the Diagnostics of Thin Films During Growth

U. Niggemeier, K. Lischka, W. M. Plotz and V. Holy

Synopsis: A novel angular-dispersive X-ray reflectometer that allows the measurement of the X-ray reflectivity of thin layers, contained in a chamber, is described. The X-rays are focused by a Johansson monochromator using the Si(333) Bragg diffraction.

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J. Appl. Cryst. (1997). 30, 909-913    [doi:10.1107/S0021889897003105]

Crystal Structure of Anilinium Pentamolybdate from Powder Diffraction Data. The Solution of the Crystal Structure by Direct Methods Package POWSIM

W. Lasocha and H. Schenk

Synopsis: The crystal structure of a layered compound containing 24 independent atoms was solved ab initio from X-ray laboratory powder data. The procedures applied are described. By powder diffraction study, the appropriate chemical formula was found.

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J. Appl. Cryst. (1997). 30, 914-917    [doi:10.1107/S0021889897003129]

An Anomalous Small-Angle X-ray Scattering Study on Phase Decomposition in a Model Superalloy NiCrAl

F. Bley, F. Livet, O. Lyon, H. Okuda and J. P. Simon

Synopsis: Anomalous small-angle X-ray scattering measurements on the precipitation structure in an NiCrAl alloy have been performed. Ni partition was found to be the same in the matrix and the precipitates.

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J. Appl. Cryst. (1997). 30, 918-920    [doi:10.1107/S0021889897003130]

Small-Angle X-ray Scattering of Heat-Treated Flame-Fused Silica Glass from Amorphous and Crystalline Powders

A. H. Shinohara, K. Omote, E. H. Sekiya, K. Shinoda, D. Torikai, C. K. Suzuki and C. A. C. Zavaglia

Synopsis: The effects of heat treatment on the structure of flame-fused silica glass from amorphous and crystalline powders were investigated by small-angle X-ray scattering.

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J. Appl. Cryst. (1997). 30, 921-931    [doi:10.1107/S0021889897003166]

Adaptation of the Rietveld Method for the Characterization of the Lamellar Microstructure of Polymers

O. Dupont, A. M. Jonas and R. Legras

Synopsis: A variant of the Rietveld refinement procedure applied to the characterization by WAXS of disordered and small crystals as found in semi-crystalline polymers is described.

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J. Appl. Cryst. (1997). 30, 932-942    [doi:10.1107/S0021889897003403]

Neutron Transmission Through Tapered Channels

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

Synopsis: The radiation transmission characteristics of a tapered cylinder may be described using analytical expressions developed for the straight cylinder, but with a lower effective critical angle that depends on the taper length and angle.

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J. Appl. Cryst. (1997). 30, 943-947    [doi:10.1107/S0021889897003440]

Study of Off-Specular Neutron Reflectivity Using a Model System

R. M. Richardson, J. R. P. Webster and A. Zarbakhsh

Synopsis: Off-specular neutron reflection from an optical grating has detected in-plane periodicity up to 42 [mu]m. This is much longer than expected from the coherence length of the neutron beam but is consistent with the instrumental resolution.

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J. Appl. Cryst. (1997). 30, 948-956    [doi:10.1107/S0021889897003555]

Small-Angle X-ray Scattering Experiments in Grazing Incidence on Sol-Gel Coatings Containing Nano-Scaled Gold Colloids: a New Technique for Investigating Thin Coatings and Films

B. Kutsch, O. Lyon, M. Schmitt, M. Mennig and H. Schmidt

Synopsis: Scattering of colloids is identified by variation of the X-ray energy near the absorption edge of gold. Results from small-angle X-ray scattering after correction for absorption and refraction are compared with high-resolution transmission electron micro- scopy and optical UV visible spectroscopy.

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J. Appl. Cryst. (1997). 30, 957-962    [doi:10.1107/S0021889897004135]

An X-ray Charge-Density Feasibility Study at 56 keV of Magnesium Formate Dihydrate using a CCD Area Detector

H. Graafsma, S. O. Svensson and Å. Kvick

Synopsis: A high-resolution structural study of magnesium formate dihydrate was performed using high-energy synchrotron radiation and an X-ray image intensifier/CCD detector.

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J. Appl. Cryst. (1997). 30, 963-967    [doi:10.1107/S002188989700441X]

Non-Gaussian Roughness of Interfaces: Cumulant Expansion in X-ray and Neutron Reflectivity

W. Press, J.-P. Schlomka, M. Tolan and B. Asmussen

Synopsis: A cumulant expansion was performed to calculate X-ray or neutron reflectivity.

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J. Appl. Cryst. (1997). 30, 968-974    [doi:10.1107/S0021889897004548]

Crystal Structure Solution from Neutron Powder Diffraction Data by a new Monte Carlo Approach Incorporating Restrained Relaxation of the Molecular Geometry

M. Tremayne, B. M. Kariuki, K. D. M. Harris, K. Shankland and K. S. Knight

Synopsis: A new development of the Monte Carlo technique for structure solution from powder diffraction data, involving restrained relaxation of the geometry of the structural fragment during the Monte Carlo calculation, is reported.

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J. Appl. Cryst. (1997). 30, 975-984    [doi:10.1107/S0021889897004706]

Small-Angle Neutron Scattering of Precipitates in Ni-Rich Ni-Ti Alloys. II. Methods for Analyzing Anisotropic Scattering Data

J. Skov Pedersen, P. Vysckocil, B. Schönfeld and G. Kostorz

Synopsis: A method for obtaining anisotropic correlation functions is presented and modelling of the scattering data by a modified para- crystal model is described.

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J. Appl. Cryst. (1997). 30, 985-995    [doi:10.1107/S0021889897005013]

Powder Diffraction Data and Crystal Chemical Information Combined in an Automated Structure Determination Procedure for Zeolites

R. W. Grosse-Kunstleve, L. B. McCusker and Ch. Baerlocher

Synopsis: The FOCUS method, in which both crystal chemical information and powder diffraction data are included in the structure determination process, is presented. FOCUS combines automatic Fourier recycling with a specialized topology search specific to zeolites.

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J. Appl. Cryst. (1997). 30, 996-1001    [doi:10.1107/S0021889897005037]

Automatic Three-Dimensional Fourier Synthesis

V. B. Zlokazov

Synopsis: This paper describes an algorithm for peak search in the three-dimensional Fourier map that is more convenient and faster than conventional two-dimensional Fourier synthesis.

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J. Appl. Cryst. (1997). 30, 1002-1007    [doi:10.1107/S0021889897005104]

A Novel Method of Analyzing Peak Broadening Due to Mosaicity for Cubic Crystals on (001) Substrate using Double-Crystal X-ray Diffraction Methods

K. Nakashima and H. Sugiura

Synopsis: A novel method of analyzing X-ray peak broadening due to mosaicity for double-crystal X-ray diffraction measurements is proposed.

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J. Appl. Cryst. (1997). 30, 1008-1015    [doi:10.1107/S0021889897005451]

On the Peak Profiles in Energy-Dispersive Powder X-ray Diffraction with Synchrotron Radiation

J. W. Otto

Synopsis: The peak profiles of standard reference materials have been investigated with energy-dispersive X-ray diffraction at a synchro- tron source. A single-line profile analysis was performed to obtain estimates of size and strain in plastically deformed f.c.c.-based metals.

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J. Appl. Cryst. (1997). 30, 1016-1021    [doi:10.1107/S0021889897005815]

Growth and Structure of Thin Pt2Si and PtSi Layers on Si(111) and (001) Characterized with In Situ Grazing Incidence Diffraction

C. Kumpf, R. Nicula and E. Burkel

Synopsis: Results from in situ grazing incidence diffraction and X-ray reflectivity measurements at different temperatures are presented. The structure, texture and epitaxic growth of thin Pt, Pt2Si and PtSi layers on Si(111) and (001) surfaces are analyzed.

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J. Appl. Cryst. (1997). 30, 1022-1025    [doi:10.1107/S0021889897006766]

MOLREP: an Automated Program for Molecular Replacement

A. Vagin and A. Teplyakov

Synopsis: An automated program for molecular replacement using a full-symmetry translation function combined with a packing function is described.

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J. Appl. Cryst. (1997). 30, 1026-1035    [doi:10.1107/S0021889897009801]

Diffuse Interfaces and Small-Angle Scattering Intensity Behaviour

S. Ciccariello and R. Sobry

Synopsis: The oscillatory deviations arising from parallel interfaces, when the latter are diffuse, are still observable in the Porod plot provided that the ratio of the diffuse region thickness to the parallel interface distance is less than 1/4.

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J. Appl. Cryst. (1997). 30, 1036-1040    [doi:10.1107/S0021889897008777]

An Algorithm for Automatic Indexing of Oscillation Images using Fourier Analysis

I. Steller, R. Bolotovsky and M. G. Rossmann

Synopsis: A fast and reliable algorithm has been developed for auto- indexing oscillation images. The program has successfully determined the lengths and directions of basis vectors for numerous unit cells having cell dimensions ranging from 16 to 688 Å and oscillation ranges from 0.2 to 2.0°.

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J. Appl. Cryst. (1997). 30, 1041-1047    [doi:10.1107/S0021889897002197]

Kinetics of Decomposition in Copper-Cobalt: A Time-Resolved ASAXS Study

G. Goerigk, H.-G. Haubold and W. Schilling

Synopsis: Properties of the decomposition kinetics in Cu-Co alloys were determined by time-resolved ASAXS measurements.

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J. Appl. Cryst. (1997). 30, 1048-1055    [doi:10.1107/S0021889897001015]

Small-Angle X-ray Scattering of Inorganic Glasses. Data Treatment and Analysis

G. Walter, R. Kranold and U. Lembke

Synopsis: The treatment and analysis of SAXS data are reviewed with specific concern for glass science. The methods developed are illustrated by SAXS and ASAXS scattering results obtained from optical filter glass, glass produced by the sol-gel technique, optical colourless glass inclining to opalescence, porous glass and single-phase phosphate glass.

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J. Appl. Cryst. (1997). 30, 1056-1064    [doi:10.1107/S0021889897001313]

Phase Formation Kinetics in a Glass Ceramic Studied by Small-Angle Scattering of X-rays and Neutrons and by Visible-Light Scattering

U. Lembke, R. Brückner, R. Kranold and Th. Höche

Synopsis: The primary phase formation in an MgO-Al2O3-SiO2 base glass for glass ceramics was investigated by combining different small-angle scattering techniques. The effect of TiO2 and ZrO2 as nucleating agents on the first stage of crystallization was clarified using contrast variation.

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J. Appl. Cryst. (1997). 30, 1065-1074    [doi:10.1107/S0021889897001350]

Characterization of Hexagonal and Lamellar Mesoporous Silicas, Aluminosilicates and Gallosilicates by Small-Angle X-ray Scattering

G. Van den Bossche, R. Sobry, F. Fontaine, J.-M. Clacens and Z. Gabelica

Synopsis: Small-angle X-ray scattering was used to characterize various mesoporous silicas, aluminosilicates and gallosilicates.

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J. Appl. Cryst. (1997). 30, 1075-1083    [doi:10.1107/S0021889897001544]

Small-Angle X-ray Scattering and Small-Angle Neutron Scattering Studies of Liquid-Crystalline Halato(semi)telechelic Polymers

R. Sobry, G. Van den Bossche, F. Fontaine, J.-F. Gohy and R. Jérôme

Synopsis: Liquid-crystalline halato(semi)telechelic polymers have been studied using small-angle X-ray scattering and small-angle neutron scattering

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J. Appl. Cryst. (1997). 30, 1084-1095    [doi:10.1107/S0021889897001842]

Studies of Structure and Morphology Development During the Heat-Draw Process of Nylon 66 Fiber by Synchrotron X-ray Diffraction and Scattering Techniques

B. S. Hsiao, A. D. Kennedy, R. A. Leach, B. Chu and P. Harney

Synopsis: The development of structure and morphology during the heat-draw process of a nylon 66 fiber was investigated by two- dimensional WAXD and SAXS methods using synchrotron radiation. The results indicate that a premelting process precedes the Brill transition during the chosen processes.

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J. Appl. Cryst. (1997). 30, 1096-1104    [doi:10.1107/S0021889897001076]

Glancing-Angle Neutron Diffraction from Smectic C Liquid-Crystal Surfaces

P. L. Phillips, R. M. Richardson, R. Cubitt and S. D. Haslam

Synopsis: Glancing-angle neutron diffraction has been used to study the variation in smectic layer tilt in high- and low-pretilt smectic C cells with distance from the surface.

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J. Appl. Cryst. (1997). 30, 1105-1111    [doi:10.1107/S0021889897001908]

Spinodal Decomposition in Bicontinuous Microemulsions Studied by Ultra-Small-Angle Time-Resolved Light Scattering

F. Mallamace, N. Micali and S.-H. Chen

Synopsis: Time-resolved small-angle light scattering was used to study phase separation phenomena of the water-octane-tetraethylene glycol monodecyl ether microemulsion system.

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J. Appl. Cryst. (1997). 30, 1112-1124    [doi:10.1107/S0021889897003336]

Prediction of Hydrodynamic Parameters of Biopolymers from Small-Angle Scattering Data

H. Durchschlag and P. Zipper

Synopsis: Structural parameters of biopolymers derived from small-angle scattering were used to calculate and estimate hydrodynamic parameters. The validity of several approaches was tested with different types of molecules.

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J. Appl. Cryst. (1997). 30, 1125-1131    [doi:10.1107/S002188989700157X]

Localization of Proteins and tRNA Molecules in the 70S Ribosome of the Escherichia coli Bacteria with Polarized Neutron Scattering

R. Willumeit, N. Burkhardt, R. Jünemann, J. Wadzack, K. H. Nierhaus and H. B. Stuhrmann

Synopsis: Questions of biological structure research that cannot be solved because of insufficient contrast conditions could be answered by spin contrast variation.

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J. Appl. Cryst. (1997). 30, 1132-1139    [doi:10.1107/S0021889897001283]

Fully Numerical Procedure for Anisotropic Small-Angle Neutron Scattering Modelling and Data Evaluation

P. Strunz and A. Wiedenmann

Synopsis: A numerical approach to the evaluation of two-dimensional small-angle neutron scattering data which includes interparticle-interference and multiple-scattering effects is described.

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J. Appl. Cryst. (1997). 30, 1140-1147    [doi:10.1107/S0021889897002173]

SANS at Pulsed Neutron Sources: Present and Future Prospects

R. K. Heenan, J. Penfold and S. M. King

Synopsis: The present and future prospects of small-angle neutron scattering at pulsed neutron sources are reviewed.

short communications

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J. Appl. Cryst. (1997). 30, 1148-1149    [doi:10.1107/S0021889896012940]

Observation of antiphase domain structure in chlorapatite

X.-M. Yang

Synopsis: The antiphase domains can be explained in terms of the ordering of the Cl ion in the channels of the chlorapatite structure. The displacement vector of the domain was found to be 1/2 [010].

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J. Appl. Cryst. (1997). 30, 1150-1151    [doi:10.1107/S0021889897001933]

Measurement of a bent-crystal rocking curve with oscillations

I. Uschmann, C. Malgrange and E. Förster

Synopsis: Experimental observations of the fine structure of a bent-crystal rocking curve, made with a double-crystal diffractometer, are reported.

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J. Appl. Cryst. (1997). 30, 1152-1155    [doi:10.1107/S0021889897002215]

Isomorphic relationship between 1,2,4,5-tetrachlorobenzene and 1,2,4,5-tetrabromobenzene

F. Michaud, P. Negrier, Y. Haget, J.-M. Leger, C. Courseille, M. A. Cuevas Diarte and H. A. J. Oonk

Synopsis: X-ray powder diffraction on mixed crystalline samples has been performed to determine which of the two forms of l,2,4,5-tetra- bromobenzene (TeBB) is isomorphous with the room temperature form of l,2,4,5-tetrachlorobenzene (TeCB). It is found that [beta] TeCB is isomorphous in the strictest sense (i.e. capable of giving a continuous series of mixed crystals) with the [gamma] form of TeBB.

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J. Appl. Cryst. (1997). 30, 1156-1158    [doi:10.1107/S0021889897002392]

Phases, lattice parameters and thermal expansion of HoNi5-xAlx, 4 >= x >= 0

B. Grzeta, B. Sorgic and Z. Blazina

Synopsis: An X-ray powder diffraction study of the structural characteristics and thermal expansion between room temperature and 873 K is reported for the system HoNi5-xAlx, 4 >= x >= 0.

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J. Appl. Cryst. (1997). 30, 1159    [doi:10.1107/S002188989800082X]

Ba6CoNb9O30 and Ba6FeNb9O30: two new tungsten-bronze-type ferroelectrics. Centrosymmetry of Ba5.2K0.8U2.4Nb7.6O30 at 300 K. Erratum

M. C. Foster, G. R. Brown, R. M. Nielson and S. C. Abrahams

Synopsis: Correction to J. Appl. Cryst. 30, 495 - 501.

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J. Appl. Cryst. (1997). 30, 1159    [doi:10.1107/S0021889898000818]

Two-dimensional small-angle X-ray scattering investigation of stretched borosilicate glasses. Erratum

S. Polizzi, P. Riello, G. Fagherazzi, M. Bark and N. F. Borrelli

Synopsis: Correction to J. Appl. Cryst. 30, 487 - 494.

computer programs

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J. Appl. Cryst. (1997). 30, 1160-1161    [doi:10.1107/S0021889897006729]

ALIGN: a program to superimpose protein coordinates, accounting for insertions and deletions

G. H. Cohen

Synopsis: The program ALIGN determines the transformation to superimpose structurally homologous protein domains. The results are expressed in terms of the rotation and translation necessary to effect the transformation.

laboratory notes

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J. Appl. Cryst. (1997). 30, 1162-1164    [doi:10.1107/S0021889897003142]

A new single-crystal mounting technique for low-background high-temperature X-ray diffraction

J. Schreuer, A. Baumgarte and W. Steurer

Synopsis: A new single-crystal mounting technique for high-temperature X-ray diffraction up to 1700 K is briefly described. The major advantage of the method is the very low background, because the sample is clamped by thin microcrystalline fibres without using any glue or cement.

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J. Appl. Cryst. (1997). 30, 1165-1166    [doi:10.1107/S0021889897005773]

A helium beam path for an imaging-plate detector system

M. A. Esterman, S. Scheidegger, H. Reifler and W. Steurer

Synopsis: A helium beam path for the marresearch imaging-plate detector system is described.

fast communications

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J. Appl. Cryst. (1997). 30, 1167-1172    [doi:10.1107/S0021889897011291]

Using a structure envelope to facilitate structure solution from powder diffraction data

S. Brenner, L. B. McCusker and C. Baerlocher

Synopsis: A periodic nodal surface that partitions a unit cell into regions of high and low electron density can be calculated from a few strong, low-index reflections. This `structure envelope' can then be used to facilitate structure solution from powder diffraction data.


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J. Appl. Cryst. (1997). 30, 1173    [doi:10.1107/S0021889897098841]


notes and news

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J. Appl. Cryst. (1997). 30, 1173    [doi:10.1107/S002188989709883X]

Notes and News

international union of crystallography

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J. Appl. Cryst. (1997). 30, 1173-1174    [doi:10.1107/S0021889897098828]

Prices of IUCr journals

books received

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J. Appl. Cryst. (1997). 30, 1175    [doi:10.1107/S0021889897098816]

Organic molecular crystals: interaction, localization and transport phenomena by E. A. Silinsh and V. C˘ápek

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J. Appl. Cryst. (1997). 30, 1175    [doi:10.1107/S0021889897098804]

Physics and chemistry at oxide surfaces by C. Noguera

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J. Appl. Cryst. (1997). 30, 1175    [doi:10.1107/S0021889897098798]

Synchrotron radiation techniques in industrial, chemical, and materials science edited by K. L. D'Amico, L. J. Terminello and D. K. Shuh

J. Appl. Cryst. (1997). 30, 1176-1181

Subject index to volume 30 (1997)

J. Appl. Cryst. (1997). 30, 1182-1191

Author index to volume 30 (1997)

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