view article

Figure 4
Analysis of the structures on the crystal energy landscape of phloroglucinol dihydrate (XIV) (Braun et al., 2012BB29). Group A (green triangle) structures match the proton disordered experimental structure, whereas group B (blue diamond) structures differ in the layer structure and so provide a model for the intergrowths that result in morphological features and diffuse scattering. Top, left to right: the hydrogen-bonding directionality which produces the proton disorder in the average X-ray structure below, protons are otherwise omitted for clarity: the two hydrogen-bonded chains of phloroglucinol and water (red) molecules, whose contrasting layer structures support the intergrowth structure below. The energy differences between these structures support this model for the disorder.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds