Half-Crystal Energy and Enthalpy of Sublimation of Diuron: 3-(3,4-Di­chloro­phenyl)-1,1-di­methylurea

This study presents a comparison of the half-crystal energy calculated from structural data to the enthalpy of sublimation of some simple molecules such as normal octadecane, hexanedioic acid, diphenylmethanone, anthracene and a more complicated molecule: diuron [3-(3,4-dichlorophenyl)-1-1-dimethylurea].

Integrated Intensities Using a Six-Circle Surface X-ray Diffractometer

The geometrical and resolution corrections are derived that occur in the measurement of the integrated intensities of surface diffraction rods for the case of a six-circle diffractometer.

Smoothing of low-intensity noisy X-ray diffraction data by Fourier filtering: application to supported metal catalyst studies

A Wiener filtering algorithm was used to smooth broad and noisy X-ray diffraction (XRD) patterns from highly dispersed catalysts with low metal loading. It enabled extraction of XRD patterns from the active phases of the catalysts interpretable in terms of phase composition.

Probabilistic evaluation of similarity between pairs of three-dimensional protein structures utilizing temperature factors

A probabilistic measure of structural similarity is proposed that takes into account the degree of spatial localization of atoms expressed in atomic displacement parameters.

The use of the pseudo-Voigt function in the variance method of X-ray line-broadening analysis. Erratum

Correction to J. Appl. Cryst. (1997). 30, 427-430.

STRATEGY: a program to optimize the starting spindle angle and scan range for X-ray data collection

A program for the determination of the optimal starting spindle angle and scan range for X-ray diffraction data collection is presented.

A flow cell suitable for time-resolved X-ray crystallography by the Laue method

A low-cost flow cell has been designed. This is suitable for time-resolved Laue crystallography.

High-temperature furnace for INEL CPS 120

A furnace able to reach 1123 K with a low-temperature gradient has been developed. It is designed to work on a curved CPS 120 detector with a transmission geometry.

Protein crystallization with and without precipitants

A new approach is presented to controlling the water vaporization rate using a vacuum pump to lower the pressure during the protein crystallization process. The successful application of the method for crystallization of adrenodoxin is described.

A simplified, texture-based method for intensity determination of overlapping reflections in powder diffraction

Powder diffraction intensities are almost always affected by texture (preferred orientation) and overlapping of the maxima, which make phase analysis or ab initio structure solution and refinement difficult or even impossible. An attempt at partial elimination of the problem of overlapping reflections using texture as an intensity-separating `device' is described.

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)

A version of ORTEP-III with a Graphical User Interface is presented.

XRDIFF: simulation of X-ray diffraction patterns

A program that allows one to calculate the diffraction patterns for various X-ray diffraction techniques is presented.

RSREF: interactive real-space refinement with stereochemical restraints for use during model-building

A program for interactive real-space refinement with stereo- chemical restraints for use during model-building is presented.

FOURDEM: a demonstration program for Fourier synthesis and other crystallographic concepts

A program that demonstrates Fourier synthesis and other crystallographic concepts is presented.

Crystallographers

ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI) by J. Farrugia

ORTEP-3, reviewed by C. Barnes.

Synchrotron radiation techniques in industrial, chemical, and materials science edited by K. L. D'Amico, L. J. Terminello and D. K. Shuh

X-ray and neutron dynamical diffraction, theory and applications edited by A. Authier, S. Lagomarsino and B. K. Tanner

Quasicrystals. A primer by C. Janot

Industrial crystallization - Process stimulation, analysis and design by N. S. Tavare

Atomic and ion collisions in solids and at surfaces edited by R. Smith

Collected works of Dorothy Crowfoot Hodgkin. Vol. I. Insulin. Vol. II. Cholestrol, penicillin and other antibiotics. Vol. III. General crystallography and essays edited by G. G. Dodson, J. P. Glusker, S. Ramaseshan and K. Venkatesan