Journal of Applied Crystallography

Volume 30, Part 2 (April 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



pdf version buy article online

J. Appl. Cryst. (1997). 30, 87-91    [doi:10.1107/S0021889896010199]

Nature of the 1385.6 and 1438 eV Positive Glitches in the Transmission Function of the YB66 Soft-X-ray Monochromator

T. Tanaka, T. Aizawa, M. Rowen, Z. U. Rek, Y. Kitajima, I. Higashi, J. Wong and Y. Ishizawa

Synopsis: It has been found that the two positive glitches observed at 1385.6 and 1438 eV in the transmission function of the YB66 double-crystal monochromator are caused by the anomalous increases of the reflective intensity of the 006 reflection at the yttrium LIII and LII absorption edges. The intensities of these two glitches are reduced to minimal values by the installation of an SiC cut-off mirror downstream from the YB66 monochromator.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 92-97    [doi:10.1107/S0021889896010382]

Solving Crystal Structures from Powder Data. III. The Use of the Probability Distributions for Estimating the |F|'s

B. Carrozzini, C. Giacovazzo, A. Guagliardi, R. Rizzi, M. C. Burla and G. Polidori

Synopsis: A probabilistic method is integrated with the Le Bail algorithm to decompose a powder diffraction pattern: it provides more accurate estimates of the structure-factor amplitudes.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 98-101    [doi:10.1107/S0021889896010448]

Higher-Order Laue Zone (HOLZ) Line Patterns and their Applications in Determining Microstructures in Barium-Titanate-Based Ceramics

M. X. Dai, J. Gui, Y. W. Tang and R. Wang

Synopsis: In this paper, higher-order Laue Zone (HOLZ) lines in BaTiO3 ceramics are obtained and a tiny difference of the lattice parameters between the pure and Ba(Ti,Sn)O3 ceramics has been observed in nanometre-sized areas.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 102-106    [doi:10.1107/S002188989601045X]

Probabilities of Random Disorientation Axes in Cubic Polycrystals

F. Basson

Synopsis: The theoretical function describing the probability density of disorientation axes is obtained for cubic polycrystals. An analytical expression for this density function is determined in spherical coordinates to facilitate graphical representation.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 107-113    [doi:10.1107/S0021889896010503]

Quantitative [bold delta]' Phase Analysis in Al-Li Alloys using the Rietveld Method

J. I. Pérez-Landazábal, M. L. Nó, G. Madariaga and J. San Juan

Synopsis: The application of the Rietveld method to different X-ray powder diffraction spectra allows the determination of the mass fraction evolution and the mean size evolution with aging time at 453 K of the [bold delta]' precipitates in an Al-Li alloy.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 114-117    [doi:10.1107/S0021889896010916]

Diffraction Behaviour of Three-Component Fibonacci Ta/Al Multilayer Films

S. S. Jiang, R. W. Peng, A. Hu, J. Zou, D. J. H. Cockayne and A. Sikorski

Synopsis: The microstructure of three-component Fibonacci Ta/Al multilayer films is studied by transmission electron microscopy and electron and X-ray diffraction.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 118-122    [doi:10.1107/S0021889896012228]

Packing Disordered Molecular Crystals and their Molecular Alloys

J. Ll. Tamarit, M. Barrio, D. O. López and Y. Haget

Synopsis: The packing coefficient in orientational disordered phases for a set of series of compounds derived from neopentane and their molecular alloys is reported in order to analyze the molecular interactions.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 123-127    [doi:10.1107/S0021889896012460]

Ab Initio Structure Determination of Li2MnO3 from X-ray Powder Diffraction Data

V. Massarotti, M. Bini, D. Capsoni, A. Altomare and A. G. G. Moliterni

Synopsis: The results of the structural determination of Li2MnO3 from X-ray powder diffraction data and refinement by the Rietveld technique are presented.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 128-132    [doi:10.1107/S0021889896012733]

Evaluation of the `Seed-Skewness' Method of Peak Integration

A. Darovsky and V. Kezerashvili

Synopsis: A numerical method for evaluation of the performance of a new peak-integration procedure is presented.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 133-137    [doi:10.1107/S0021889896012824]

Comparison of the [bold sigma](I)/I and Least-Squares Methods for Integration of Bragg Reflections

E. Prince, C. Wilkinson and G. J. McIntyre

Synopsis: Various peak integration procedures are compared with an idealized least-squares procedure, and it is shown that, in practical conditions, an analytic [bold sigma](I)/I procedure comes very close to the ideal.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 138-146    [doi:10.1107/S002188989600893X]

The Origin and Minimization of the Critical-Angle Reflection from a Thin-Film Multilayer Monochromator

A. M. Saxena

Synopsis: A neutron beam, reflected by a thin-film multilayer monochromator, will also contain the long-wavelength component of the incident spectrum in addition to the desired band of wavelengths. A number of approaches have been suggested to minimize this contamination.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 147-152    [doi:10.1107/S0021889896010023]

X-ray Diffraction-Line Broadening Analysis: Paracrystalline Method

R. Somashekar and H. Somashekarappa

Synopsis: Line-profile simulation and matching on the basis of a paracrystalline one-dimensional Hosemann's model provides a promising approach to the analysis of X-ray line broadening and is presented here.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 153-163    [doi:10.1107/S0021889896010862]

Accuracy of Structural Information Obtained at the European Synchrotron Radiation Facility from Very Rapid Laue Data Collection on Macromolecules

D. Bourgeois, S. Longhi, M. Wulff and C. Cambillau

Synopsis: An accurate structural model of native cutinase was derived from Laue data recorded in 8.5 ns at the European Synchrotron Radiation Facility, demonstrating the potential of very rapid Laue data collection for time-resolved studies.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 164-170    [doi:10.1107/S0021889896011442]

Lithium Fluoride Transmission Phase-Retarder for X-rays

W. Leitenberger, C. Eisenschmidt and H.-R. Höche

Synopsis: The polarization state of the transmitted beam in Bragg-case X-ray diffraction has been determined.


computer programs



pdf version buy article online

J. Appl. Cryst. (1997). 30, 171-175    [doi:10.1107/S002188989600934X]

DISCUS: a program for diffuse scattering and defect-structure simulation

Th. Proffen and R. B. Neder

Synopsis: The program DISCUS is a versatile tool for the analysis of diffuse scattering and for defect-structure simulations.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 176-177    [doi:10.1107/S0021889896013210]

LOCSCL: a program to statistically optimize local scaling of single-isomorphous-replacement and single-wavelength-anomalous-scattering data

R. H. Blessing

Synopsis: Features of a new program for single-isomorphous-replacement and single-wavelength-anomalous-scattering local scaling are described.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 178-181    [doi:10.1107/S0021889896013453]

SPACER: a program to display space-group information for a conventional and nonconventional coordinate system

K. Stróz

Synopsis: A PC computer program developed to display space-group information is described.


laboratory notes



pdf version buy article online

J. Appl. Cryst. (1997). 30, 182-183    [doi:10.1107/S0021889896010527]

A sturdy box design for sitting-drop crystallization

R. Chattopadhyaya

Synopsis: A perspex box for crystal growth by vapour diffusion has been designed.


fast communications



pdf versioncif file3d viewsupplementary materials buy article online

J. Appl. Cryst. (1997). 30, 184-189    [doi:10.1107/S0021889896010886]

A multiple-crystal data-collection method in time-of-flight neutron Laue diffraction

C. C. Wilson

Synopsis: The structure of an organic material, acetylcholine bromide, is refined from neutron diffraction data deliberately collected from a multiple-crystal sample. The method developed has clear promise in several areas including allowing more rapid data collections, enabling the use of smaller crystals and studying single-crystal samples in more complex sample environments.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 190-194    [doi:10.1107/S0021889896012939]

Successful flash-cooling of xenon-derivatized myoglobin crystals

S. M. Soltis, M. H. B. Stowell, M. C. Wiener, G. N. Phillips and D. C. Rees

Synopsis: A method for preparing cryocooled xenon-derivatized protein crystals is presented.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 195-197    [doi:10.1107/S0021889896013404]

The effect of laboratory magnetic fields on neutron reflection

G. P. Felcher, S. Adenwalla and R. J. Goyette

Synopsis: It is shown how neutron reflectivity is altered when magnetic field gradients are present along the neutron path.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 198-202    [doi:10.1107/S0021889896013532]

A novel technique to control the rate of vapour diffusion, giving larger protein crystals

N. E. Chayen

Synopsis: A simple technique for improving the size of protein crystals by controlling the rate of vapour-diffusion trials is presented.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 203-205    [doi:10.1107/S0021889897003907]

On the use of the merging R factor as a quality indicator for X-ray data

M. S. Weiss and R. Hilgenfeld

Synopsis: By comparison of the accuracy and the merging R factor (Rmerge) of artificially created X-ray data sets, it is demonstrated that Rmerge is a poor predictor for the precision of X-ray data. The more often a given reflection is observed, the more precise the average intensity is, whereas Rmerge has a tendency to be higher at higher data redundancy.


computer program abstracts



pdf version buy article online

J. Appl. Cryst. (1997). 30, 206    [doi:10.1107/S0021889896015129]

MAINDEX - manual indexation for area-detector crystallographic data

S. Penel and P. Legrand

Synopsis: A program for the manual indexation of area-detector data is presented.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 206-207    [doi:10.1107/S0021889896014008]

POTATO - a program for generating perovskite structures distorted by tilting of rigid octahedra

P. M. Woodward

Synopsis: A program that, given the tilt system, tilt angles and octahedral bond distances, will calculate the ideal crystal structure for AMO3 and A2MM'O6 perovskites distorted by octahedral tilting is presented.

See the Journal of Applied Crystallography Software List 1997.



pdf version buy article online

J. Appl. Cryst. (1997). 30, 207-208    [doi:10.1107/S0021889896013441]

DEBVIN - a program for Rietveld refinement with generalized coordinates subjected to geometrical restraints

S. Brückner and A. Immirzi

Synopsis: DEBVIN is a program that combines the Rietveld approach with the use of generalized coordinates. It is a particularly useful tool when, as in polymer crystallography, structures are rather complex and diffraction patterns highly overlapped and confined to low diffraction angles. Refinement of crystallite dimensions is also a qualifying feature of this program.

See the Journal of Applied Crystallography Software List 1997.


crystallographers



pdf version Open access

J. Appl. Cryst. (1997). 30, 208-209    [doi:10.1107/S0021889897099093]

Crystallographers


notes and news



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099081]

Notes and News


international union of crystallography



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S002188989709907X]

New Software Reviews Section


new commercial products



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099068]

New Commercial Products


books received



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099056]

Structural electron crystallography by D. Dorset



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099044]

Symmetry in chaos by M. Field and M. Golubitsky



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099032]

Metallomesogens - synthesis, properties and applications edited by L. Serrano



pdf version Open access

J. Appl. Cryst. (1997). 30, 209    [doi:10.1107/S0021889897099020]

Ordering and phase transitions in charged colloids edited by A. K. Arora and B. V. R. Tata


Copyright © International Union of Crystallography
IUCr Webmaster