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Chemistry articles from IUCr Journals
A selection of recent chemistry research articles in IUCr journals that are currently free to download is presented below.
CHEMISTRY | CRYSTENG
Recent advances in the crystallography of metal-organic frameworks (MOFs) are reviewed, including crystal growth, structural elucidation, in-situ and non-ambient crystallography.
crystal engineering
This article highlights general and modern synthetic strategies to synthesize metal-organic frameworks (MOFs), and discusses their structural diversity and properties with respect to application perspectives.
feature articles
New features added to the refinement program SHELXL since 2008 are described and explained.
organic compounds
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The title compound, C9H3F5O2, crystallizes as O-H
O hydrogen-bonded carboxylic acid dimers that, together with C-HF interactions and OF [2.8065 (13) and 2.9628 (13) Å] and FF [2.6665 (11), 2.7049 (12) and 2.7314 (12) Å] contacts, form a sheet-like structure. The sheets are stacked via short ![[pi]](/logos/entities/pi_rmgif.gif)
- interactions [centroid-centroid distance = 4.3198 (11) Å]. An intramolecular C-HF interaction is also observed.
O hydrogen-bonded carboxylic acid dimers that, together with C-HF interactions and OF [2.8065 (13) and 2.9628 (13) Å] and FF [2.6665 (11), 2.7049 (12) and 2.7314 (12) Å] contacts, form a sheet-like structure. The sheets are stacked via short - interactions [centroid-centroid distance = 4.3198 (11) Å]. An intramolecular C-HF interaction is also observed.
research papers
Thermosensitive charged triblock copolymers have been investigated using SAXS. It was found that the temperature response of the micelles formed at elevated temperatures is dependent on the nature of the charged group.
research perspectives
Aperiodic crystals may conveniently be described in a higher dimensional `superspace'. An overview of the method and applications to various families is given.
computational materials discovery
Parameter-free variable-compositional evolutionary algorithm searches, together with first-principles calculations, yield the prediction of new tungsten borides, as well as confirmation of a series of experimentally known borides.
organic compoundsOpen access
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The title compound, C17H19N5O2, features an almost planar purine skeleton (r.m.s. deviation = 0.009 Å) substituted by a tetrahydrofuran ring, which adopts an envelope conformation. The purine and benzene rings subtend a dihedral angle of 66.70 (3)°. In the crystal, pairs of N-HN hydrogen bonds connect adjacent molecules into inversion dimers. C-HN, C-HO, C-H and - interactions [pyrimidine ring centroid-centroid distance = 3.3909 (1) Å] connect the dimers into a three-dimensional architecture.
N hydrogen bonds connect adjacent molecules into inversion dimers. C-HN, C-HO, C-H and - interactions [pyrimidine ring centroid-centroid distance = 3.3909 (1) Å] connect the dimers into a three-dimensional architecture.research papers
The guest exchange process in co-crystals of syndiotactic polystyrene has been studied by in situ time-resolved small-angle neutron scattering measurements, exploiting the scattering length difference between fully protonated and deuterated guest molecules. From the intensity change of lamellar reflections, the diffusion coefficients of guest molecules in the crystalline region could be evaluated.
CHEMISTRY | CRYSTENGOpen access
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The complete structural transformation of ionic species in the precursor solution, over an amorphous solid and finally into crystalline nanoparticles, is elucidated by in situ investigations under supercritical solvothermal conditions.
non-ambient crystallography
Adsorption and separation of gases is one of the primary applications of the class of materials known as metal-organic frameworks (MOFs). The role of crystallography in characterizing adsorbed gas molecules and changes in framework structure upon gas sorption is reviewed.
feature articles
The SQUEEZE tool in the PLATON program is described. Using an iterated back-Fourier transform, it determines the contribution of a disordered solvent or ion to the calculated structure factors. The routine is discussed in the context of structure refinement with SHELXL.
organic compoundsOpen access
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In the title compound, C18H18O4, the six-membered chroman-4-one ring adopts an envelope conformation with the C atom bonded to the bridging CH2 atom as the flap. The dihedral angle between the mean plane of the fused pyranone ring and the dimethoxy-substituted benzene ring is 89.72 (2)°. In the crystal, adjacent molecules are linked via C-H interactions.
interactions.CHEMISTRY | CRYSTENGOpen access
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Rietveld/MEM analysis applied to synchrotron powder X-ray diffraction data of dehydrated CHA zeolites with catalytically active Cu2+ reveals Cu2+ in both the six- and eight-membered rings in the CHA framework, providing the first complete structural model that accounts for all Cu2+. Density functional theory calculations are used to corroborate the experimental structure and to discuss the Cu2+ coordination in terms of the Al distribution in the framework.
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