c

BGS Open Day 2024 - British Geological Survey

BGS Open Day 2024  British Geological Survey











c

3aH,4H,5H,8H,9H,9aH-Cyclo­octa­[d][1,3]dioxole-2-thione

The thio­nocarbonate of trans-cyclo­octenediol, C9H12O2S, crystallizes with a 9/1 disorder in the position of the R,R and S,S-enanti­omers. As a result of trans-annulation, both rings adopt a twist conformation.




c

2-Amino-5-oxo-4-(thio­phen-2-yl)-5,6,7,8-tetra­hydro-4H-chromene-3-carbo­nitrile

In the crystal structure of the title compound, inter­molecular N—H⋯N and N—H⋯O hydrogen bonds form a two-dimensional supra­molecular network along the ac plane, contributing to the cohesion of the crystal.




c

Tris(4-chloro­phen­yl) phosphate

In the title compound, the symmetric phosphate derived from para-chloro­phenol and phospho­ric acid, two of the three aromatic moieties adopt syn-orientation towards the P&z-dbnd;O bond while the last chloro­phenol ring is pointing away from this bond. In the extended structure, C—H⋯O bonds connect the individual mol­ecules into sheets lying perpendicular to the crystallographic b axis.




c

Structural insights into 1,4-bis­(neopent­yloxy)pillar[5]arene and the pyridine host–guest system

The crystal structure of a neo­pentyl­oxypillar[5]arene with two pyridine mol­ecules encapsulated in the macrocyclic cavity is reported.




c

2,4-Di­chloro-6-{N-[2-(tri­fluoro­meth­yl)phen­yl]carboximido­yl}phenol

The title compound was synthesized by the condensation between tri­fluoro­methyl­aniline and di­chloro­salicyl­aldehyde by nucleophilic addition, forming a hemiaminal, followed by a dehydration to generate an imine. The compound crystallizes in an ortho­rhom­bic Pbca (Z = 8) space group with a dihedral angle of 44.70 (5)° between the two aromatic rings. In the crystal, the mol­ecules pack together to form a zigzag pattern along the c axis.




c

Ethyl (2RS,3SR,4RS)-1-ethyl-2-(furan-2-yl)-4-hy­droxy-5-oxopyrrolidine-3-carboxyl­ate

The crystal structure of a pyrrolidine analogue obtained from the stereoselective reduction of the enolic form of 4-hy­droxy-2-furyl-pyrrole­carboxyl­ate is described.





c

Tracking anharmonic oscillations in the structure of β 1,3-diacetylpyrene

A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material. Its unique properties can be linked to anharmonic oscillations in the crystal structure. The onset and development of anharmonic behavior have been successfully tracked over a wide temperature range by single-crystal X-ray diffraction experiments. Sufficient diffraction data quality combined with modern quantum crystallography tools allowed a thorough analysis of the elusive anharmonic effects for a moderate-scattering purely organic compound.




c

Structural transformations and stability of benzo[a]pyrene under high pressure

This study explores the high-pressure behavior of benzo[a]pyrene, revealing two previously unknown polymorphs at 4.8 and 7.1 GPa. These findings enhance our understanding of the structural dynamics and stability of polycyclic aromatic hydro­carbons under extreme conditions.




c

Exploiting fourth-generation synchrotron radiation for enzyme and photoreceptor characterization

(Time-resolved) macromolecular crystallography at the new ESRF-ID29 beamline is described.





c

Crystal structure of nickel orthovanadate (Ni3V2O8) at 299 (3) K and 1323 (8) K: an X-ray diffraction study

The structure of Ni3V2O8 was studied using X-ray diffraction at temperatures of 299 and 1323 K. No phase transition at high temperature is observed. The variation in V—O bond length is small as compared with the Ni—O bond due to its high rigidity.




c

A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1-methylpiperazinium)·S2O3·H2O versus 1-methylpiperazinediium·S2O3·3H2O

Crystal structure and topology of two new thiosulfates formed with mono- and diprotonated species of 1-methylpiperazine is reported.




c

The seventh blind test of crystal structure prediction: structure generation methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure generation methods.




c

Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7

A detailed structural characterization of the δ1-MnZn9.7 phase is presented.




c

The seventh blind test of crystal structure prediction: structure ranking methods

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure ranking methods.




c

Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate

Incommensurate phase of potassium guaninate monohydrate is the first example of a modulation in purine derivatives and of a high-pressure incommensurate crystal structure to be solved for an organic compound.




c

From `crystallographic accuracy' to `thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®)

The crystal structure of calcium atorvastatin trihydrate was redetermined from previously published synchrotron powder diffraction data to give a much-improved agreement with two independent density-functional theory calculations.




c

Spin reorientation and the interplay of magnetic sublattices in Er2CuMnMn4O12

We show that the interplay of multiple magnetic sublattices in Er2CuMnMn4O12 leads to four magnetic phase transitions characterized by the onset of ferrimagnetic order, spin-reorientation, spin canting, and the polarization of Er ions. While we elucidate numerous features of this complex magnetic system, the exact nature of the low-temperature coupling between erbium and manganese, and the origin of a k = (0, 0, ½) modulation, remain intriguing topics for future studies.




c

Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure

In-situ diffraction measurements reveal that magnesium chloride forms a unique high-pressure phase, a heptahydrate, above 2 GPa. The hydrogen-bonding structure appears to contain orientational disorder.




c

Symmetry, magnetic transitions and multiferroic properties of B-site-ordered A2MnB'O6 perovskites (B' = [Co, Ni])

A comparative description is presented of the symmetry and the magnetic structures found in the family of double perovskites A2MnB'O6 (mainly B' = Co and some Ni compounds for comparative purposes).




c

Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[ZnBr4]Br2

A unique phase transition, twinning and ferroelastic domain structure in [NH3(CH2)2NH3]2[ZnBr4]Br2 is found. The new additional domain structure is observed at the phase transition on heating, which is preserved after cooling to room temperature.




c

Morphological control for hollow rod crystals of a photochromic di­aryl­ethene on spherulites by surface properties of substrates

1,2-Bis(3,5-di­methyl-2-thienyl)perfluoro­cyclo­pentene formed its own spherulites by sublimation onto the hydro­philic surfaces of the (0001) planes of α-quartz and sapphire substrates. The formation of different morphologies of these spherulites was attributed to the surface properties of each substrate. Depending on the morphology of the spherulites, hollow rod crystals with cross sections of different sizes and shapes and branching structures were generated on the surfaces of the spherulites.




c

Structures of hexa­methyl-[1,1'-bi­phenyl]-4,4'-di­ammonium salts

The structures of nine hexa­methyl-[1,1'-bi­phenyl]-4,4'-di­ammonium (HMB) salts are described




c

The incommensurate composite YxOs4B4 (x = 1.161)

Tetragonal YxOs4B4 (x = 1.161) is an incommensurate composite of columns of Y atoms in a three-dimensional Os4B4 framework. The structure was refined using the superspace approach.




c

Review of honeycomb-based Kitaev materials with zigzag magnetic ordering