issue contents

ISSN: 2052-5206

April 2018 issue

Highlighted illustration

Cover illustration: Isolated view of all disorder components of the ligand backbone of [Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN, see Becker [(2018). Acta Cryst. B74, 122-131].

research papers

link to html
The detailed refinement of a large and highly disordered compound is presented. All 14 400 conformations of the compound deriving from the possible combinations of independent disorders could be modeled. To enable this, 5311 parameters had to be refined, which makes this structure one of the most complex structures in the Cambridge Structural Database to date.

link to html
A novel rare-earth borate Er6B4O15 was found and its crystal growth, structure and optical properties are presented. Er6B4O15 crystal is a promising candidate material for achievement of an eye-safe near-infrared wavelength laser.

link to html
A method for clear visualization of all, even the most imperceptible, noncovalent interactions and determination of their value in crystal structures is proposed. The application of the title method along with quantum-chemical calculations offers opportunities for the correlation of potential energy of crystalline materials with noncovalent interactions in their crystal structures.

link to html
The HOMA aromaticity index calculated for benzene derivatives in the Cambridge Structural Database shows stability in the benzene aromaticity but it is also possible to find many benzene compounds with significantly decreased aromaticity.

link to html
A better understanding of the I{\overline 1} structures of high-temperature Ca-rich plagioclase feldspar clears the road to a complete understanding of the subsolidus phase relations of the binary solid-solution system.

link to html
The method of ionic network analysis is extended to framework silicates by means of a pseudocubic representation of the SiO4 tetrahedra. This permits the prediction of crystal structures under novel (pTX) conditions, as demonstrated for the coesite polymorph of SiO2.

link to html
A review of general structural principles, chemical variations and IR spectra of the family of hydro­cerussite-related minerals and synthetic materials is given. The crystal structures of hydro­cerussite and of its synthetic analogue, both determined from single crystals, are reported here for the first time.

link to html
Substantially more accurate and precise lattice parameters than have hitherto been available for H2O and D2O ice Ih are reported, along with an analysis of the thermal expansion and a detailed evaluation of sources of possible systematic errors.

link to html
The transition from the high- and low-temperature paraelectric phases to the ferroelectric phase is preceded with the intermediate incommensurately modulated structures and the ferroelectric phase can be described as commensurately modulated.

link to html
An accurate X-ray diffraction study of (Y0.95Bi0.05)Fe3(BO3)4 single crystals in the temperature range 90–500 K has been performed on a laboratory diffractometer and used synchrotron radiation. A structural phase transition at about 370 K has been studied.

link to html
Crystal structures of 16 new alkali metal citrates were determined using powder and/or single crystal techniques. These structures and 12 known citrate structures were optimized using density functional techniques. The metal—oxygen bonding and citrate conformational energy in the solid state were quantified, and correlations between the Mulliken overlap population, hydrogen⋯acceptor distance and energy were developed for O—H⋯O hydrogen bonds.

book reviews

Follow Acta Cryst. B
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds