Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopent­anedione, a compound displaying a resonance-assisted hydrogen bond

The electron density of 2-methyl-1,3-cyclopentanedione was refined versus synchrotron ultra-high-resolution data using a multipolar model and a virtual and real spherical atoms model. The electrostatic properties were analyzed.

XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment

It is shown that high-resolution X-ray diffraction data collection with a laboratory diffractometer equipped with a hybrid pixel detector gives excellent quality structure-factor amplitudes for charge density analysis.

Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study

This work reports on the structural study of a two-dimensionally stacked heterometallic compound built by hydrogen bonds which hosts a well resolved discrete dodecameric ring of water clusters in a chair conformation.

Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment

High-resolution crystal structure determination and refinement of 1-(4'-chlorophenyl)-2-methyl-4-nitro-1H-imidazole-5-carbonitrile revealed the presence of 2.5% of its bromine derivative, which would not be found using standard resolution data (ca 0.8 Å), as disorder was visible only at high resolution.