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A-roaring display - British Geological Survey

By news.google.com
Published On :: Thu, 16 May 2024 07:00:00 GMT

A-roaring display  British Geological Survey


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

By journals.iucr.org
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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.


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

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


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

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


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

By journals.iucr.org
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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.


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Exploiting fourth-generation synchrotron radiation for enzyme and photoreceptor characterization

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


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

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


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

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


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

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


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

By journals.iucr.org
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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.


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

By journals.iucr.org
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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.


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Spin reorientation and the interplay of magnetic sublattices in Er2CuMnMn4O12

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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.


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

By journals.iucr.org
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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.


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The incommensurate composite YxOs4B4 (x = 1.161)

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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.


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Review of honeycomb-based Kitaev materials with zigzag magnetic ordering

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Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared-layer hybrid networks

By journals.iucr.org
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The hydro­thermal synthesis and structural characterization of four novel 3D pillared-layer metal–organic frameworks are studied, revealing how the malleability of copper coordination geometries drives diverse supramolecular isomerism. The findings provide new insights into designing advanced hybrid materials with tailored properties, emphasizing the significant role of reaction conditions and metal ion flexibility in determining network topologies.


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