

Cover illustration: Volumetric visualization of electron density surrounding a histidine residue, allowing for direct observation of discrete disorder; generated with POVScript+ and rendered with POVRay. Courtesy of T. D. Fenn, D. Ringe & G. A. Petsko [J. Appl. Cryst. (2003), 36, 944947]. 
J. Appl. Cryst. (2004). 37, 17 [ doi:10.1107/S0021889803015486 ] The arithmetic symmetry of colored crystals: classification of 2color 2latticesG. Fadda and G. ZanzottoSynopsis: A framework for the detailed classification of general crystal structures, based on an arithmetic criterion, has been proposed in recent years. In this paper it is shown how this method can also be applied to enumerate colored crystals. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 813 [ doi:10.1107/S0021889803022052 ] Rapid and accurate quantitative phase analysis using a fast detectorA. F. Gualtieri and G. BrignoliSynopsis: The accuracy of the weight fractions calculated with the Rietveld method from data collected using a rapid RTMS (realtime multiple strip) detector was verified. A fast, routine and accurate quantitative phase analysis for production control and quality management, meeting industrial requirements, can be obtained by combining the use of a rapid detector and userfriendly software. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 1423 [ doi:10.1107/S0021889803022775 ] Xray diffraction analysis of GaInNAs doublequantumwell structuresK. Nakashima and K. TatenoSynopsis: The deterioration of GaInNAs/GaAs doublequantumwell structures is structurally analysed by various types of Xray diffraction measurements. A clear picture explaining the sensitivity of the Xray analysis to the deterioration process is presented, based on which a novel analysis procedure is proposed to improve the sensitivity. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 2431 [ doi:10.1107/S0021889803022891 ] Protein crystallography with spallation neutrons: the user facility at Los Alamos Neutron Science CenterP. Langan, G. Greene and B. P. SchoenbornSynopsis: The protein crystallography user facility at the neutron spallation source run by Los Alamos Neutron Science Center is described. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 3239 [ doi:10.1107/S0021889803023069 ] Maximumentropy method as a routine tool for determination of particle size distributions by smallangle scatteringD. Tatchev and R. KranoldSynopsis: The application of the maximumentropy method to the determination of particle size distributions by smallangle scattering is discussed. The maximumentropy method is tested against the Fourier transform technique, and comparison between size distributions determined by smallangle scattering and transmission electron microscopy is made. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 4047 [ doi:10.1107/S0021889803023070 ] Determination of particle size distributions by smallangle scattering with polarized neutrons using maximumentropy methodD. Tatchev, A. Heinemann, A. Wiedenmann and A. HoellSynopsis: A method of determination of particle size distributions from smallangle scattering with polarized neutrons is described. The maximumentropy method is applied together with simplex or simulatedannealing optimization techniques. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 4851 [ doi:10.1107/S0021889803023215 ] Analysis of the mutual coherence function of Xrays using dynamical diffractionH. Yamazaki and T. IshikawaSynopsis: Xray rockingcurve profiles for a perfect crystal are calculated using the mutual coherence function of the incident wave. This result allows experimental evaluation of the complex degree of coherence from measured rockingcurve profiles. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 5261 [ doi:10.1107/S0021889803023847 ] Dynamical theory for calculations of Xray spectra from crystals modulated by surface acoustic wavesI. A. Schelokov, D. V. Roshchupkin, D. V. Irzhak and R. TucoulouSynopsis: The dynamical theory, taking into account the real deformation of a crystal lattice, was used to model the Xray diffraction spectra from a LiNbO_{3} crystal excited by surface acoustic waves. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 6266 [ doi:10.1107/S0021889803024282 ] Finerotation attachment to standard goniometersP. Suortti, J. Keyriläinen and M. FernándezSynopsis: A new type of finerotation stage, which can be attached to standard goniometers used in Xray and neutron crystallography, has been constructed and tested. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 6771 [ doi:10.1107/S0021889803024415 ] Characterization of dislocations in protein crystals by means of synchrotron doublecrystal topographyB. Capelle, Y. Epelboin, J. Härtwig, A. B. Moraleda, F. Otálora and V. StojanoffSynopsis: Hen eggwhite lysozyme (HEWL) crystals have been studied by means of doublecrystal synchrotron topography. The crystals reveal a number of features that are quite well known in hydrothermally grown inorganic crystals: dislocations, growth bands and growth sector boundaries. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 7277 [ doi:10.1107/S0021889803025482 ] CATS: a Cryogenic Automated Transfer System installed on the beamline FIP at ESRFJ. Ohana, L. Jacquamet, J. Joly, A. Bertoni, P. Taunier, L. Michel, P. Charrault, M. Pirocchi, P. Carpentier, F. Borel, R. Kahn and J.L. FerrerSynopsis: CATS is the Cryogenic Automated Transfer System for mounting/dismounting crystal samples. It has been installed on the FIP beamline at the European Synchrotron Radiation Facility (ESRF) and is dedicated to crystallography of biological macromolecules. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 7881 [ doi:10.1107/S0021889803025093 ] Electron diffraction of thinfilm pentaceneJ. S. Wu and J. C. H. SpenceSynopsis: The lattice parameters of a `thin film' phase of pentacene [a = 6.1 (1), b = 7.6 (1), c = 15.3 (3) Å, = 81.0 (16), = 85.0 (17), = 89.5 (9)°] were determined using a series of diffraction patterns obtained by tilting the crystal in the electron microscope. This phase has a (001) d spacing of 15.1 (3) Å. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 8290 [ doi:10.1107/S0021889803024695 ] Thermal expansion and crystal structure of cementite, Fe_{3}C, between 4 and 600 K determined by timeofflight neutron powder diffractionI. G. Wood, L. Vocadlo, K. S. Knight, D. P. Dobson, W. G. Marshall, G. D. Price and J. BrodholtSynopsis: The lattice parameters of the cementite phase of Fe_{3}C have been determined between 4 K and 600 K; the volumetric thermal expansion coefficient is greatly affected by the ferromagnetic to paramagnetic phase transition. The crystal structure varies only slightly, remaining orthorhombic (Pnma) throughout this temperature range. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 9195 [ doi:10.1107/S0021889803024452 ] Quantitative microstructural and texture characterization by Xray diffraction of polycrystalline ferroelectric thin filmsJ. Ricote and D. ChateignerSynopsis: The use of quantitative texture analysis and the recently developed combined method in the characterization by Xray diffraction of polycrystalline ferroelectric thin films proved to be an important advance in the study of these materials. The results obtained, not available by conventional analysis, have produced important conclusions on the formation mechanisms that lead to textured films and on the correlation of these parameters with ferroelectric behaviour. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 96102 [ doi:10.1107/S0021889803024907 ] An algebraic algorithm for generation of threedimensional grain maps based on diffraction with a wide beam of hard XraysT. Markussen, X. Fu, L. Margulies, E. M. Lauridsen, S. F. Nielsen, S. Schmidt and H. F. PoulsenSynopsis: A fast procedure for nondestructive generation of threedimensional grain maps is described based on the use of a wide beam of hard Xrays and an iterative algebraic algorithm. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 103109 [ doi:10.1107/S0021889803026165 ] Structural refinement by restrained moleculardynamics algorithm with smallangle Xray scattering constraints for a biomoleculeM. Kojima, A. A. Timchenko, J. Higo, K. Ito, H. Kihara and K. TakahashiSynopsis: A new effective algorithm to refine protein structure in solution from smallangle Xray scattering data is developed based on restrained molecular dynamics. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 110116 [ doi:10.1107/S0021889803026670 ] Reciprocalspace instrumental effects on the realspace neutron atomic pair distribution functionX. Qiu, E. S. Bozin, P. Juhas, T. Proffen and S. J. L. BillingeSynopsis: A neutron powder diffraction atomic pair distribution function (PDF) roundrobin experiment was performed on various diffractometers normally used for PDF studies. Effects of the instrument reciprocalspace resolution and probed reciprocalspace range on the realspace PDF are investigated and compared for these instruments. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 117122 [ doi:10.1107/S002188980302689X ] Structure and phase transitions of CaTaOAlO_{4}T. Malcherek, M. Borowski and A. BosenickSynopsis: The structure of CaTaOAlO_{4} (CTAO) has been determined using Xray powder diffraction and density functional methods in combination with ^{27}Al MAS NMR spectroscopy. A structural phase transition occurs near room temperature in CTAO as indicated by heatcapacity measurements, lattice strain data and infrared spectroscopy. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 123135 [ doi:10.1107/S0021889803026906 ] Diffraction line broadening due to latticeparameter variations caused by a spatially varying scalar variable: its orientation dependence caused by locally varying nitrogen content in FeN_{0.433}A. Leineweber and E. J. MittemeijerSynopsis: The effect of the variation of lattice parameters due to a single varying scalar variable (e.g. composition) on powder diffraction patterns was analysed. On this basis, a quantitative description of the observed anisotropic microstrainlike line broadening in Xray powder diffraction patterns of a sample of hexagonal FeN_{y0} with average N content y_{0} = 0.433 was possible, yielding a standard deviation for y_{0} of 0.008. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 136142 [ doi:10.1107/S002188980302630X ] A widebandpass multilayer monochromator and its application to the determination of absolute structureT. Koganezawa, K. Uno, H. Iwasaki, N. Nakamura, Y. Yoshimura and T. ShojiSynopsis: A diffraction system has been constructed at the Synchrotron Radiation Centre at Ritsumeikan University, in which a wideband parallel Xray beam is produced by reflection from the depthgraded multilayer monochromator. In diffraction patterns of an oscillating single crystal recorded using the beam, Bragg reflections appear in an elongated form on an imagingplate detector and, if the absorption edge of an atom in the crystal is included in the band, a characteristic intensity profile is seen due to anomalous dispersion. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 143149 [ doi:10.1107/S002188980302733X ] Automatic determination of the morphotropic phase boundary in lead magnesium niobate titanate Pb(Mg_{1/3}Nb_{2/3})_{(1x)}Ti_{x}O_{3} within a single crystal using birefringence imagingD. Zekria and A. M. GlazerSynopsis: A detailed phase diagram of lead magnesium niobate titanate has been constructed around the morphotropic phase boundary from measurements taken from one single crystal possessing a composition gradient. Optical birefringence imaging was employed as a function of temperature to plot retardation and orientation information as a function of temperature and position within the crystal, while electronprobe microanalysis measured the composition across the crystal and enabled the phase boundaries to be plotted to high precision. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 150155 [ doi:10.1107/S0021889803027341 ] Formation of rocking curves for quasiforbidden reflections in shortperiodic superlattices GaAs/AlGaAsV. Kladko, L. Datsenko, V. Machulin, J. Domagala, P. Lytvyn, J. BakMisiuk, A. Kuchuk and A. KorchovyiSynopsis: Peculiarities of the diffraction patterns in shortperiodic GaAlAs/GaAs superlattices were investigated in the case of quasiforbidden reflections. The weak influence of GaAs layers on the diffraction pattern intensity, associated with a small value of an atomic formfactor difference as well as the appearance of periodic satellites, has been established. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 156158 [ doi:10.1107/S0021889803022519 ] On the spacegroup dispute of stibniteH. O. Sørensen and L. F. LundegaardSynopsis: Violations of the systematically absent reflections in a data set of stibnite in the space group Pnma have been shown to originate primarily from multiple diffraction. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 159161 [ doi:10.1107/S0021889803027390 ] Molecular replacement with multiple different modelsN. M. Glykos and M. KokkinidisSynopsis: A method is described to place a total of n copies of m different models in the asymmetric unit of a target crystal structure simultaneously and independently. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 162165 [ doi:10.1107/S0021889803027146 ] TWINLAW and HKLF5: two programs for the handling of nonmerohedral twinsM. BolteSynopsis: The program TWINLAW reads two orientation matrices obtained from a nonmerohedrally twinned crystal and evaluates the twin law. In a second step, the program HKLF5 uses this twin law to generate a reflection file for refinement with the HKLF5 option of the SHELXL program. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 166173 [ doi:10.1107/S0021889803022787 ] Simultaneous refinement of structure and microstructure of layered materialsM. Leoni, A. F. Gualtieri and N. RoveriSynopsis: A modification of the well known DIFFaX code for the simulation of powder patterns allows the simultaneous refinement of the structure and microstructure of layered crystals. The new implementation is called DIFFaX+. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 174178 [ doi:10.1107/S0021889803025639 ] mmLib Python toolkit for manipulating annotated structural models of biological macromoleculesJ. Painter and E. A. MerrittSynopsis: The mmLib toolkit is an opensource platform for the implementation of higher level programs to manipulate and visualize annotated structural models of biological macromolecules. It is written in Python and is dynamically extensible, so that applications built on top of mmLib benefit from this extensibility without requiring code revision or recompilation. Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 179184 [ doi:10.1107/S002188980302870X ] Notes for authors 2004Online 17 January 2004 
J. Appl. Cryst. (2004). 37, 185186 forthcoming meetings and short courses 
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