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Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

June 2008 issue

Highlighted illustration

Cover illustration: Two-dimensional grazing-incidence X-ray scattering pattern for a PS-b-PI thin film deposited on a silicon substrate. Courtesy of Sangwoo Jin et al. [J. Appl. Cryst. (2007), 40, 950-958].

lead articles


J. Appl. Cryst. (2008). 41, 491-522
doi: 10.1107/S0021889808007279
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The algorithms underlying small-molecule refinement programs are described in nonmathematical terms, together with practical examples and advice on their use.

research papers


J. Appl. Cryst. (2008). 41, 523-530
doi: 10.1107/S0021889808005098
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Dual polarization interferometry supports recent hypotheses that the critical nuclei of protein crystals arise from a large stable disordered protein aggregate. It also promises early detection for the onset of protein crystallization in crystallization trials.

J. Appl. Cryst. (2008). 41, 531-536
doi: 10.1107/S0021889808005463
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Errors on anisotropic displacement parameters are propagated to bond-length and angle corrections from TLS analysis via errors on the TLS parameters.

J. Appl. Cryst. (2008). 41, 537-543
doi: 10.1107/S0021889808005943
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Simulations using the Debye formula have been performed to explain the X-ray powder diffraction patterns of stress-free and homogeneous samples of nitrogen-expanded austenite, synthesized by low-temperature gaseous nitriding of stainless steel.

J. Appl. Cryst. (2008). 41, 544-547
doi: 10.1107/S0021889808007309
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The atomic positions of Mn impurities in GaMnAs layers were determined by means of X-ray diffuse scattering.

J. Appl. Cryst. (2008). 41, 548-553
doi: 10.1107/S002188980800945X

J. Appl. Cryst. (2008). 41, 554-562
doi: 10.1107/S0021889808007905
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Correct incorporation of finite size effects on the pair distribution function of nanoparticles is important for quantifying the structural effects of finite particle size in nanomaterials.

J. Appl. Cryst. (2008). 41, 563-571
doi: 10.1107/S0021889808006444
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This paper describes the modelling of the azimuthal scattering profiles of high-performance fibres in an on-axis microdiffraction geometry.

J. Appl. Cryst. (2008). 41, 572-583
doi: 10.1107/S0021889808006894
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Time-resolved diffraction studies into the pressure acid leaching of nickel laterite ores have been conducted using laboratory X-ray and synchrotron radiation sources. The results are compared with respect to reaction mechanism and data analysis techniques.

J. Appl. Cryst. (2008). 41, 584-591
doi: 10.1107/S0021889808008649
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A series of possible growth faces (hkl) were determined from the crystal lattice and symmetry of Yb3+-doped NaY(WO4)2 according to the Bravais–Friedel Donnay–Harker theory, and the relationship among crystal structure, growth habits and crystal morphology is discussed. In addition, the thermal properties of the crystal, including the specific heat, thermal expansion, thermal diffusion and thermal conductivity, are investigated.

J. Appl. Cryst. (2008). 41, 592-599
doi: 10.1107/S0021889808011527
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Correcting resolution bias in electron density maps provides additional power to direct methods when applied to powder data.

J. Appl. Cryst. (2008). 41, 600-605
doi: 10.1107/S0021889808010716
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Diffraction images from an incommensurately modulated crystal containing the profilin:actin complex were indexed using software developed for small-molecule modulated and twinned crystals.

J. Appl. Cryst. (2008). 41, 606-614
doi: 10.1107/S0021889808012491
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Computer simulations have been carried out to test the recently proposed model for the nanodomain structure of relaxor ferroelectrics such as lead zinc niobate (PZN). The present results confirm that \langle {100} \rangle and \langle {111} \rangle as well as the previously proposed \langle {110} \rangle types of Pb displacement are viable possibilities, but the number of domain boundaries required to produce sufficiently strong diffuse rods of scattering means that individual domains cannot be described as three-dimensional and must still be considered to be relatively thin plates.

J. Appl. Cryst. (2008). 41, 615-627
doi: 10.1107/S0021889808012223
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A new anisotropic size-broadening model, based on a spherical-harmonics representation and convenient for implementation into Rietveld programs, is described. The model is interpreted in terms of physical models by using ellipsoidal and cylindrical crystallites with lognormal size distributions.

J. Appl. Cryst. (2008). 41, 628-633
doi: 10.1107/S0021889808012648
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The effect of moisture content on native soy glycinin is determined using small-angle scattering techniques. Scattering data suggest that the protein expands as the moisture content increases and a hexagonal crystal structure is demonstrated. Scattering data are complemented by electron microscopy, indicating a corresponding expansion of the microstructure with moisture content.

short communications


J. Appl. Cryst. (2008). 41, 634-636
doi: 10.1107/S0021889808005876
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The structure of the title compound was optimized by energy minimization in the solid state at the DFT level of theory using the lattice parameters obtained from high-temperature synchrotron X-ray powder diffraction data.

J. Appl. Cryst. (2008). 41, 637-640
doi: 10.1107/S0021889808006481
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The pressure dependences of the lattice parameters of two spin transition compounds, Fe(PM–AzA)2(NCS)2 and Fe(PM–BiA)2(NCS)2 [PM is N-2′-pyridylmethylene, AzA is 4-(phenylazo)aniline and BiA is 4-aminobiphenyl], have been derived from neutron powder diffraction measurements at ambient temperature.

computer programs


J. Appl. Cryst. (2008). 41, 641-643
doi: 10.1107/S0021889808006985
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The CHAINSAW program, which mutates template structures for use in molecular replacement, is described.

J. Appl. Cryst. (2008). 41, 644-646
doi: 10.1107/S0021889808007966
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A new version of SnB implements the triplet sieve method for phasing centrosymmetric structures.

J. Appl. Cryst. (2008). 41, 647-652
doi: 10.1107/S0021889808008625
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A program for visual demonstration of reciprocal-space building for crystals and the principles of X-ray (electron, neutron) diffraction on bulk and two-layered crystals is presented.

J. Appl. Cryst. (2008). 41, 653-658
doi: 10.1107/S0021889808012016
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A cross-platform program, VESTA, has been developed for three-dimensional visualization of both structural models and volumetric data such as electron and nuclear densities, Patterson functions, and wavefunctions.

letters to the editor


J. Appl. Cryst. (2008). 41, 659
doi: 10.1107/S0021889808008832
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It is suggested that it would be useful if raw X-ray diffraction images could be included in data depositions with the Protein Data Bank.

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