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1.  High-resolution study of (002, 113, 11−1) four-beam diffraction in Si 
A high-resolution study of (002, 113, 11−1) four-beam diffraction in Si was performed both experimentally and theoretically. Excellent coincidence between theory and experiment was achieved. The forbidden two-beam 002 reflection was excited with the maximum reflectivity of 80%.
The results of a high-resolution study of the (002, 113, ) four-beam diffraction in Si are presented. The incident synchrotron radiation beam was highly monochromated and collimated with a multi-crystal arrangement in a dispersive setup in both vertical and horizontal planes, in an attempt to experimentally approach plane-wave incident conditions. The Renninger scheme was used with the forbidden reflection reciprocal-lattice vector 002 normal to the crystal surface. The azimuthal and polar rotations were performed in the crystal surface plane and the vertical plane correspondingly. The polar angular curves for various azimuthal angles were measured and found to be very close to theoretical computer simulations, with only a small deviation from the plane monochromatic wave. The effect of the strong two-beam 002 diffraction was observed for the first time with the maximum reflectivity close to 80%. The structure factor of the 002 reflection in Si was experimentally determined as zero.
doi:10.1107/S0108767312012305
PMCID: PMC3329769  PMID: 22514065
X-ray multiple diffraction; silicon; high resolution; forbidden reflections
2.  The early development of neutron diffraction: science in the wings of the Manhattan Project 
Early neutron diffraction experiments performed in 1944 using the first nuclear reactors are described.
Although neutron diffraction was first observed using radioactive decay sources shortly after the discovery of the neutron, it was only with the availability of higher intensity neutron beams from the first nuclear reactors, constructed as part of the Manhattan Project, that systematic investigation of Bragg scattering became possible. Remarkably, at a time when the war effort was singularly focused on the development of the atomic bomb, groups working at Oak Ridge and Chicago carried out key measurements and recognized the future utility of neutron diffraction quite independent of its contributions to the measurement of nuclear cross sections. Ernest O. Wollan, Lyle B. Borst and Walter H. Zinn were all able to observe neutron diffraction in 1944 using the X-10 graphite reactor and the CP-3 heavy water reactor. Subsequent work by Wollan and Clifford G. Shull, who joined Wollan’s group at Oak Ridge in 1946, laid the foundations for widespread application of neutron diffraction as an important research tool.
doi:10.1107/S0108767312036021
PMCID: PMC3526866  PMID: 23250059
neutron diffraction; Manhattan Project
3.  Equivalence of superspace groups 
The standard settings of (3 + d)-dimensional superspace groups are determined for a series of modulated compounds, especially concentrating on d = 2 and 3. The coordinate transformation in superspace is discussed in view of its implications in physical space.
An algorithm is presented which determines the equivalence of two settings of a (3 + d)-dimensional superspace group (d = 1, 2, 3). The algorithm has been implemented as a web tool on , providing the transformation of any user-given superspace group to the standard setting of this superspace group in . It is shown how the standard setting of a superspace group can be directly obtained by an appropriate transformation of the external-space lattice vectors (the basic structure unit cell) and a transformation of the internal-space lattice vectors (new modulation wavevectors are linear combinations of old modulation wavevectors plus a three-dimensional reciprocal-lattice vector). The need for non-standard settings in some cases and the desirability of employing standard settings of superspace groups in other cases are illustrated by an analysis of the symmetries of a series of compounds, comparing published and standard settings and the transformations between them. A compilation is provided of standard settings of compounds with two- and three-dimensional modulations. The problem of settings of superspace groups is discussed for incommensurate composite crystals and for chiral superspace groups.
doi:10.1107/S0108767312041657
PMCID: PMC3553647  PMID: 23250064
symmetry; superspace groups; two-dimensionally modulated crystals; three-dimensionally modulated crystals
4.  Enhanced rigid-bond restraints 
An extension is proposed to the rigid-bond description of atomic thermal motion in crystals.
The rigid-bond model [Hirshfeld (1976 ▶). Acta Cryst. A32, 239–244] states that the mean-square displacements of two atoms are equal in the direction of the bond joining them. This criterion is widely used for verification (as intended by Hirshfeld) and also as a restraint in structure refinement as suggested by Rollett [Crystallographic Computing (1970 ▶), edited by F. R. Ahmed et al., pp. 167–181. Copenhagen: Munksgaard]. By reformulating this condition, so that the relative motion of the two atoms is required to be perpendicular to the bond, the number of restraints that can be applied per anisotropic atom is increased from about one to about three. Application of this condition to 1,3-distances in addition to the 1,2-distances means that on average just over six restraints can be applied to the six anisotropic displacement parameters of each atom. This concept is tested against very high resolution data of a small peptide and employed as a restraint for protein refinement at more modest resolution (e.g. 1.7 Å).
doi:10.1107/S0108767312014535
PMCID: PMC3377366
rigid-bond test; refinement restraints; anisotropic displacement parameters
5.  Classifying and assembling two-dimensional X-ray laser diffraction patterns of a single particle to reconstruct the three-dimensional diffraction intensity function: resolution limit due to the quantum noise 
A new algorithm is developed for reconstructing the high-resolution three-dimensional diffraction intensity function of a globular biological macromolecule from many quantum-noise-limited two-dimensional X-ray laser diffraction patterns, each for an unknown orientation. The structural resolution is expressed as a function of the incident X-ray intensity and quantities characterizing the target molecule.
A new two-step algorithm is developed for reconstructing the three-dimensional diffraction intensity of a globular biological macromolecule from many experimentally measured quantum-noise-limited two-dimensional X-ray laser diffraction patterns, each for an unknown orientation. The first step is classification of the two-dimensional patterns into groups according to the similarity of direction of the incident X-rays with respect to the molecule and an averaging within each group to reduce the noise. The second step is detection of common intersecting circles between the signal-enhanced two-dimensional patterns to identify their mutual location in the three-dimensional wavenumber space. The newly developed algorithm enables one to detect a signal for classification in noisy experimental photon-count data with as low as ∼0.1 photons per effective pixel. The wavenumber of such a limiting pixel determines the attainable structural resolution. From this fact, the resolution limit due to the quantum noise attainable by this new method of analysis as well as two important experimental parameters, the number of two-dimensional patterns to be measured (the load for the detector) and the number of pairs of two-dimensional patterns to be analysed (the load for the computer), are derived as a function of the incident X-ray intensity and quantities characterizing the target molecule.
doi:10.1107/S010876731200493X
PMCID: PMC3329770  PMID: 22514069
biological macromolecules; classification of two-dimensional diffraction patterns; common intersecting circles; attainable structural resolution

Results 1-5 (5)