Journal of Applied Crystallography

Volume 34, Part 1 (February 2001)



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[Cover illustration] Cover illustration: Diffuse scattering around a 200 Bragg peak from a Cu-Ti single crystal (the intensities are in ln scale, the plane is (001), with the [100] direction horizontal, and the Bragg peak is masked by the blue beam stop). Courtesy of O. Lyon, C. Servant & J. P. Simon [J. Appl. Cryst. (2000), 33, 928-937].

research papers


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[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material]  [Buy article online]

J. Appl. Cryst. (2001). 34, 1-6  [ doi:10.1107/S0021889800013352 ]

Structural study of monoclinic KGd(WO4)2 and effects of lanthanide substitution

M. C. Pujol, R. Solé, J. Massons, Jna. Gavaldà, X. Solans, C. Zaldo, F. Díaz and M. Aguiló

Synopsis: A redetermination of the structure of KGd(WO4)2, a complete description of the thermal linear expansion tensor and a qualitative morphological study are presented.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 7-12  [ doi:10.1107/S0021889800013856 ]

High-pressure properties of TiP2O7, ZrP2O7 and ZrV2O7

S. Carlson and A. M. Krogh Andersen

Synopsis: High-pressure investigations of TiP2O7, ZrP2O7 and ZrV2O7 have revealed a cubic to pseudo-tetragonal (2 × 3 × 3 orthorhombic supercell) phase transition and subsequent X-ray amorphization of ZrV2O7. The pyrophosphates TiP2O7 and ZrP2O7 show no such amorphization and compress up to high pressures without transitions.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 13-15  [ doi:10.1107/S002188980001445X ]

Anisotropic strain in YBa2Cu3O7-[delta] films analysed by deconvolution of two-dimensional intensity data

J. Brötz and H. Fuess

Synopsis: The influence of the instrumental resolution on two-dimensional reflection profiles of epitaxic YBa2Cu3O7-[delta] films on SrTiO3 (001) has been studied in order to investigate the strain in the superconducting films.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 16-19  [ doi:10.1107/S002188980001623X ]

Alternative algorithm for the correction of preferred orientation in Rietveld analysis

J. Bergmann, T. Monecke and R. Kleeberg

Synopsis: An alternative algorithm for the correction of preferred orientation in Rietveld refinement is introduced.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 20-26  [ doi:10.1107/S0021889800017027 ]

X-ray topographic dislocation contrast visible in reflections orthogonal to the Burgers vectors of axial screw dislocations in hexagonal silicon carbide

W. M. Vetter and M. Dudley

Synopsis: Dislocation contrast associated with superscrew dislocations in X-ray topographs of hexagonal SiC crystals that seems to violate the g·b = 0 criterion is shown to result from a high density of a different type of dislocation occurring as individual dislocations in close association with the superscrew dislocations, below the resolution of the X-ray topography.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 27-32  [ doi:10.1107/S0021889800011882 ]

Towards general diffractometry. III. Beyond the normal-beam geometry

P. Dera and A. Katrusiak

Synopsis: The concept of a general four-circle diffractometer has been realised by introducing axial misalignments into mathematical formulae describing the diffractometer geometry. The advantage of using the described diffractometer formalism for routine measurements is discussed and the magnitudes of errors resulting from the neglect of axial misalignments are calculated.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 33-41  [ doi:10.1107/S0021889800014126 ]

Automated matching of high- and low-resolution structural models

M. B. Kozin and D. I. Svergun

Synopsis: An algorithm is presented for automated best-matching alignment of three-dimensional models represented by ensembles of points. The method is implemented in a computer program that allows the superposition of high- and low-resolution structural models obtained by different methods.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 42-46  [ doi:10.1107/S002188980001582X ]

Multiple-data-set Rietveld analysis using isotopes in powder neutron diffraction. I. Accurate determination of the doping level in the ternary system NixMg1-xO, 0.005 < x < 0.1

P. F. Henry, M. T. Weller and C. C. Wilson

Synopsis: Multiple-data-set Rietveld analysis of powder neutron diffraction data using isotopically substituted nickel samples with a single crystallographic model has been found to reduce parameter correlation effects dramatically. This has allowed accurate determination of the nickel dopant level in NixMg1-xO to 0.5%, a level not achievable from single-data-set analysis.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 47-54  [ doi:10.1107/S0021889800015508 ]

Aminoguanidinium hexafluorozirconate: a new ferroelectric

M. R. Bauer, D. L. Pugmire, B. L. Paulsen, R. J. Christie, D. J. Arbogast, C. S. Gallagher, W. V. Raveane, R. M. Nielson, C. R. Ross, P. Photinos and S. C. Abrahams

Synopsis: The prediction that aminoguanidinium hexafluorozirconate is ferroelectric, based on a previous demonstration that it satisfies the structural criteria required in order to exhibit this property, is confirmed experimentally. With a Curie temperature Tc = 383 (1) K and a spontaneous polarization of 0.45 (9) × 10-2 C m-2 at 298 K that decreases to zero above Tc, the two symmetry-independent CN4H82+ ions are shown to undergo the tilts and rotations necessary to achieve symmetry about the planes at z = 0 or 1/2 at a rate of the order of 100 Hz.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 55-61  [ doi:10.1107/S0021889800016095 ]

The site occupancy of Mg in the brownmillerite structure and its effect on hydration properties: an X-ray/neutron diffraction and EXAFS study

A. C. Jupe, J. K. Cockcroft, P. Barnes, S. L. Colston, G. Sankar and C. Hall

Synopsis: Synchrotron X-ray and neutron diffraction data have been collected for pure (Ca2FeAlO5) and lightly doped (Ca2Fe0.95Al0.95Mg0.05Si0.05O5) brownmillerite so that the structures can be refined using, simultaneously, both diffraction data sets and known compositional information; this overcomes the problem of under-determinacy resulting from multi-occupation of the tetrahedrally and octahedrally coordinated sites in the structure.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 62-64  [ doi:10.1107/S0021889800018689 ]

Small-angle X-ray scattering by PVP-water mixtures

J. van der Elsken, W. Bras and J. Michielsen

Synopsis: Simultaneous small- and wide-angle X-ray scattering (SAXS and WAXS) measurements give evidence of the formation of columns that constitute an ephemeral hexagonal structure in a cooled poly(vinylpyrrolidone) (PVP)-water mixture.

Online 1 February 2001


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J. Appl. Cryst. (2001). 34, 65-75  [ doi:10.1107/S0021889800016083 ]

Analysis of thermal-treatment-induced dislocation bundles in GaAs wafers by means of X-ray transmission topography and complementary methods

P. Möck

Synopsis: Dislocation bundles have been induced in a GaAs wafer by means of a standard thermal treatment that accompanied epitaxic growth in a molecular beam epitaxy machine. These dislocation bundles have been classified into different types employing synchrotron-based single-crystal X-ray transmission topography under conditions of high anomalous transmission.

Online 1 February 2001


cryocrystallography papers


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J. Appl. Cryst. (2001). 34, 76-79  [ doi:10.1107/S0021889800014291 ]

A modified Pinkerton-type helium gas-flow system for high-accuracy data collection at the X3 SUNY synchrotron beamline at NSLS

L. Ribaud, G. Wu, Y. Zhang and P. Coppens

Synopsis: Details of a flow system used for collection of a number of large data sets at a temperature of ~16 K are described, including the equipment, temperature calibration and a typical result. Instability problems encountered when using a helium cryostat for three-dimensional data collection are eliminated.

Online 1 February 2001


short communications


 

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J. Appl. Cryst. (2001). 34, 80-81  [ doi:10.1107/S0021889800019944 ]

Optimization of the energy constant of the methionine S[delta]-C[epsilon] bond for X-PLOR refinement of protein structure

M. Odoko, M. Yao, E. Yamashita, R. Nakashima, K. Hirata, H. Aoyama, K. Muramoto, K. Shinzawa-Itoh, S. Yoshikawa and T. Tsukihara

Synopsis: Based on the results of refinements of the atomic parameters of 3564 amino acid residues of bovine heart cytochrome c oxidase at 2.0 Å resolution by using X-PLOR, a strong bond energy constant for S[delta]-C[epsilon] of 500.0 kcal mol-1 Å-2 is recommended instead of the default value of 170.066 kcal mol-1 Å-2.

Online 1 February 2001


computer programs


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J. Appl. Cryst. (2001). 34, 82-86  [ doi:10.1107/S0021889800014655 ]

CHOOCH: a program for deriving anomalous-scattering factors from X-ray fluorescence spectra

G. Evans and R. F. Pettifer

Synopsis: CHOOCH is a program for deriving anomalous-scattering factors from X-ray fluorescence data measured prior to an optimized anomalous-scattering or a multiple-wavelength anomalous diffraction (MAD) experiment.

Online 1 February 2001


addenda and errata


 

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J. Appl. Cryst. (2001). 34, 87  [ doi:10.1107/S0021889800020203 ]

A new version of the method for analysing peak broadening caused by local tilt distribution in double-crystal X-ray diffraction measurements. Erratum

K. Nakashima

Synopsis: Erratum to J. Appl. Cryst. (2000), 33, 1376-1385.

Online 1 February 2001


crystallographers


 

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J. Appl. Cryst. (2001). 34, 88  [ doi:10.1107/S0021889800011432 ]

André Guinier (1911-2000)

Online 1 February 2001


 

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J. Appl. Cryst. (2001). 34, 88  [ doi:10.1107/S0021889801000966 ]

Harry Brumberger (1926-2000)

Online 1 February 2001


international union of crystallography


 

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J. Appl. Cryst. (2001). 34, 89-94  [ doi:10.1107/S0021889800016368 ]

Notes for Authors

Online 1 February 2001


 

J. Appl. Cryst. (2001). 34, 95-96

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