Journal of Applied Crystallography

Volume 40, Part 1 (February 2007)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Molecular electrostatic potential of thymidine mapped on the charge density isosurface at 0.5 e Å-3 using MolIso. Courtesy of C. B. Huebschle & P. Luger [J. Appl. Cryst. (2006), 39, 901-904].

editorial


 

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J. Appl. Cryst. (2007). 40, 1  [ doi:10.1107/S0021889806054896 ]

Journal of Applied Crystallography turns forty

G. Kostorz

Synopsis: Editorial.

Online 12 January 2007


research papers


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J. Appl. Cryst. (2007). 40, 2-9  [ doi:10.1107/S002188980604489X ]

High-resolution synchrotron radiation studies on natural and thermally annealed scleractinian coral biominerals

J. Stolarski, R. Przenioslo, M. Mazur and M. Brunelli

Synopsis: The structural phase transition from aragonite to calcite in biogenic samples extracted en bloc (without pulverization) from the skeletons of two scleractinian corals (Desmophyllum and Favia) was studied by synchrotron radiation diffraction.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 10-15  [ doi:10.1107/S0021889806044955 ]

New solutions to the problems of chain orientation and chain continuity in structure analysis of fibrous polymers. A reconsideration of the structure of polyisobutene

A. Immirzi, D. Alfano and C. Tedesco

Synopsis: Chain orientation and chain continuity in structural refinement of polymers are discussed. The structure of polyisobutene has been reconsidered, using new X-ray diffraction measurements and performing a structure refinement with the aid of a proprietary computer program, based on revised approaches to the presented arguments.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 16-25  [ doi:10.1107/S002188980604550X ]

Simulation of small-angle scattering curves by numerical Fourier transformation

K. Schmidt-Rohr

Synopsis: A simple numerical approach for calculating the q-dependence of the scattering intensity in small-angle X-ray or neutron scattering (SAXS/SANS) is discussed.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 26-32  [ doi:10.1107/S0021889806045523 ]

Effective hydrostatic limits of pressure media for high-pressure crystallographic studies

R. J. Angel, M. Bujak, J. Zhao, G. D. Gatta and S. D. Jacobsen

Synopsis: Stress-induced broadening of single-crystal reflections together with the measurement of shear wave propagation has been used to determine the effective limits of hydrostatic behaviour in several fluids widely used as pressure media.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 33-39  [ doi:10.1107/S0021889806045614 ]

Microstructural characterization of ball-milled [alpha]-Al2O3: bimodal size distribution and shape anisotropy

A. K. Deb, P. Chatterjee and S. P. Sen Gupta

Synopsis: Microstructural characterization of ball-milled [alpha]-Al2O3 has been performed by X-ray line broadening analysis. The super-Lorentzian profile shapes of the X-ray diffraction pattern have been characterized by bimodal size distribution and shape anisotropy of the milled [alpha]-Al2O3 crystallites.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 40-50  [ doi:10.1107/S0021889806047868 ]

Resolution functions of time-of-flight small-angle neutron scattering instruments with rectangular apertures

B. Grabcev

Synopsis: Analytic expressions are developed for the resolution functions of small-angle neutron scattering instruments. Applications, including the optimal design, the analyses of smearing effects as well as data re-binning, to the case of time-of-flight devices with rectangular apertures are presented.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 51-55  [ doi:10.1107/S0021889806048217 ]

Superstructure phase in the binary C28H58:C36H/D74 system

L. Chandra, C. E. Buckley, J. Connolly, L. Norén, G. Lockhart and E. Gilbert

Synopsis: A new solid-solution phase has been identified in the binary paraffin blend xC28H58.(1-x)C36H/D74 for 0.94 [greater-than or equal to] x [greater-than or equal to] 0.65.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 56-70  [ doi:10.1107/S0021889806049491 ]

Contrast variation in small-angle scattering experiments on polydisperse and superparamagnetic systems: basic functions approach

M. V. Avdeev

Synopsis: The method of basic functions in the contrast variation technique of small-angle scattering is considered for cases of polydisperse and superparamagnetic systems.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 71-76  [ doi:10.1107/S0021889806042634 ]

Structure model and small-angle scattering cross sections of latent ion tracks in dielectric solids

Y. Eyal and S. Abu Saleh

Synopsis: Theoretical small-angle X-ray scattering cross sections of modeled latent ion tracks have been derived, enabling the determination of structure parameters of tracks created along wakes of highly energetic heavy ions in dielectric solids.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 77-86  [ doi:10.1107/S0021889806042944 ]

A strategy for rapid analysis of the variations in the reduced distribution function of liquid metals and metallic glasses

M. J. Kramer

Synopsis: Structural analysis of metallic liquids and glasses is complicated by the lack of long-range order.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 87-95  [ doi:10.1107/S0021889806043275 ]

Parametric Rietveld refinement

G. W. Stinton and J. S. O. Evans

Synopsis: The use of `parametric Rietveld refinement' to extract information from large numbers of powder diffraction patterns using a single evolving structural model is described.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 96-104  [ doi:10.1107/S002188980604369X ]

Determination of the morphological texture of the fibres in a composite material made from a textile of AISI 316L fibres using a mixed deconvolution/positivity method

G. Langelaan, S. Ryelandt, J. H. Root and P. Van Houtte

Synopsis: The orientation distribution or `morphological texture function' of the fibres in a composite material is determined from measurements of the crystallographic texture of the fibres themselves.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 105-114  [ doi:10.1107/S0021889806043767 ]

Crystal structure prediction of organic pigments: quinacridone as an example

N. Panina, F. J. J. Leusen, F. F. B. J. Janssen, P. Verwer, H. Meekes, E. Vlieg and G. Deroover

Synopsis: The structures of the [alpha], [beta] and [gamma] polymorphs of quinacridone were predicted using Polymorph Predictor software in combination with X-ray powder diffraction patterns of limited quality. The present work demonstrates a method to obtain crystal structures of industrially important pigments when only a low-quality powder pattern is available.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 115-120  [ doi:10.1107/S0021889806044888 ]

Scanning texture analysis of lamellar bone using microbeam synchrotron X-ray radiation

W. Wagermaier, H. S. Gupta, A. Gourrier, O. Paris, P. Roschger, M. Burghammer, C. Riekel and P. Fratzl

Synopsis: Microbeam scanning texture analysis enables the determination of the orientations of the mineral apatite nanocrystals in bone with a positional resolution of 1 µm.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 121-124  [ doi:10.1107/S0021889806044943 ]

Successful protein cryocooling for powder diffraction

M. J. Jenner, J. P. Wright, I. Margiolaki and A. N. Fitch

Synopsis: The possibility of performing powder diffraction experiments on proteins under cryocooled conditions has been demonstrated by means of systematic variations of the concentration and type of cryoprotectant agent on chicken egg white lysozyme.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 125-132  [ doi:10.1107/S0021889806045407 ]

Thermal properties of monoclinic crystal Er3+:Yb3+:Ca4YO(BO3)3

W. W. Ge, H. J. Zhang, J. Y. Wang, M. H. Jiang, S. Q. Sun, D. G. Ran, H. R. Xia and R. I. Boughton

Synopsis: The crystal symmetry and quality of an Er3+-Yb3+ co-doped yttrium calcium oxoborate [Er3+:Yb3+:Ca4YO(BO3)3, abbreviated as Er:Yb:YCOB] crystal, grown by the Czochralski method, were examined using X-ray diffraction. The specific heat, thermal expansion coefficient and thermal conductivity of the as-grown Er:Yb:YCOB crystal were studied systematically using crystal samples with different crystallographic orientations.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 133-143  [ doi:10.1107/S0021889806045493 ]

Multipattern Rietveld refinement of protein powder data: an approach to higher resolution

R. B. Von Dreele

Synopsis: Use of 2 Å multiple protein image-plate powder patterns that show solvent-induced or radiation-damage-induced lattice strains gives improved structural results from stereochemically restrained Rietveld refinements.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 144-150  [ doi:10.1107/S0021889806046772 ]

A simple model for dynamic small-angle X-ray diffraction in colloidal crystals

A. G. F. de Beer and A. V. Petukhov

Synopsis: Dynamic (multiple) diffraction effects were recently shown to play a role in the diffraction of colloidal crystals. A simple model is presented based on the Wentzel-Kramer-Brillouin approximation to allow for dynamic effects.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 151-157  [ doi:10.1107/S0021889806047558 ]

Phase-object approximation in small-angle neutron scattering experiments on silicon gratings

V.-O. de Haan, J. Plomp, W. G. Bouwman, M. Trinker, M. T. Rekveldt, C. P. Duif, E. Jericha, H. Rauch and A. A. van Well

Synopsis: A method based on the phase-object approximation is used to describe small-angle neutron scattering experiments on silicon gratings.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 158-164  [ doi:10.1107/S002188980605028X ]

Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)2]2(bpym)}: toward controlled multi-stepped molecular switches

E. Trzop, M. Buron-Le Cointe, H. Cailleau, L. Toupet, G. Molnar, A. Bousseksou, A. B. Gaspar, J. A. Real and E. Collet

Synopsis: Photocrystallography is used to investigate the photoswitching of the compound {[Fe(bt)(NCS)2]2(bpym)}, by combining X-ray diffraction and laser irradiation. The structural investigations demonstrate the strong coupling between the electronic and structural degrees of freedom and the photoselective and reversible switching between different states.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 165-177  [ doi:10.1107/S0021889806051442 ]

Improvement of data treatment in small-angle neutron scattering

A. Brûlet, D. Lairez, A. Lapp and J.-P. Cotton

Synopsis: General equations are given for background subtraction of SANS treatment, which account for large scattering angles (\\theta \\, \\gt\\, 10^\\circ) and allow the extraction of the scattering due to the sample when the later is inside a container that displays a spurious scattering signal. Several calibration methods to determine the inherent sample backgrounds are also described.

Online 12 January 2007


computer programs


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J. Appl. Cryst. (2007). 40, 178-184  [ doi:10.1107/S0021889806048643 ]

The CCP13 FibreFix program suite: semi-automated analysis of diffraction patterns from non-crystalline materials

G. Rajkumar, H. A. AL-Khayat, F. Eakins, C. Knupp and J. M. Squire

Synopsis: FibreFix integrates various programs for the analysis of non-crystalline diffraction patterns into a single user-friendly package. The main features of FibreFix are outlined and some of its applications are illustrated.

Online 12 January 2007


 

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J. Appl. Cryst. (2007). 40, 185-187  [ doi:10.1107/S0021889806051211 ]

Fortran90 sources of the subroutines of UMWEG. III. The UMWEG-specific subroutines

E. Rossmanith

Synopsis: The Fortran90 sources of the UMWEG-specific subroutines of the program UMWEG are presented and deposited, together with the PostScript-plot software subroutines and the simple and short main program of the command-line version of the program UMWEG.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 188-192  [ doi:10.1107/S0021889806051557 ]

DRAWxtl, an open-source computer program to produce crystal structure drawings

L. W. Finger, M. Kroeker and B. H. Toby

Synopsis: DRAWxtl is an open-source computer program for crystal structure drawings that can be used with the Windows, Mac OS X and Linux operating systems. Beginning with version 5.3, the program can display aperiodic structures in up to (3+3) dimensions.

Online 12 January 2007


laboratory notes


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J. Appl. Cryst. (2007). 40, 193-195  [ doi:10.1107/S0021889806044505 ]

Focusing capillary optics for use in solution small-angle X-ray scattering

J. S. Lamb, S. Cornaby, K. Andresen, L. Kwok, H. Y. Park, X. Qiu, D.-M. Smilgies, D. H. Bilderback and L. Pollack

Synopsis: The successful application of single-bounce X-ray focusing capillary small-angle X-ray scattering measurements on proteins, without loss of resolution, is presented.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 196-198  [ doi:10.1107/S0021889806047923 ]

Hydrostatic low-range pressure applications of the Paris-Edinburgh cell utilizing polymer gaskets for diffuse X-ray scattering measurements

K. W. Chapman, P. J. Chupas, C. A. Kurtz, D. R. Locke, J. B. Parise and J. A. Hriljac

Synopsis: The use of a polymeric (Torlon or polyamide-imide) gasket material in a Paris-Edinburgh pressure cell for in situ high-pressure X-ray scattering measurements is demonstrated. The quality of the data obtained in this way is suitable for Bragg and pair distribution function analysis.

Online 12 January 2007


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J. Appl. Cryst. (2007). 40, 199-201  [ doi:10.1107/S0021889806049028 ]

An apparatus for electric-field-induced protein crystallization

M. I. Al-Haq, E. Lebrasseur, W.-K. Choi, H. Tsuchiya, T. Torii, H. Yamazaki and E. Shinohara

Synopsis: A new device for electric-field-induced protein crystallization using the microbatch method has been fabricated and successfully tested.

Online 12 January 2007


new commercial products


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J. Appl. Cryst. (2007). 40, 202  [ doi:10.1107/S0021889806047224 ]

DHS1100: a new high-temperature attachment for materials science in the whole orientation space

Online 12 January 2007


international union of crystallography


 

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J. Appl. Cryst. (2007). 40, 203-208  [ doi:10.1107/S0021889806044761 ]

Notes for authors 2007

Online 12 January 2007


 

J. Appl. Cryst. (2007). 40, 209-210

forthcoming meetings and short courses


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