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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

March 2016 issue

Highlighted illustration

Cover illustration: The crystal structure of the 1:1 benzamide cocrystal of the active pharmaceutical ingredient theophylline, a drug used for treating pulmonary diseases, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetra­gonal space group P41 with four independent mol­ecules in the asymmetric unit. The crystal structure was confirmed by dispersion-corrected density-functional theory (DFT-D) calculations. See Fischer, Schmidt, Greiser & Emmerling [Acta Cryst. (2016), C72, 217-224].

research papers


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A three-dimensional cadmium(II) complex metal–organic framework incorporating benzene-1,2-di­carboxyl­ate and 1,4-bis­(pyridin-3-ylmeth­oxy)benzene ligands possesses a threefold inter­penetrating net. The compound exhibits relatively good photocatalytic activity towards the degradation of methyl­ene blue in aqueous solution under UV irradiation.

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The entire crystal structure of a host/guest/impurity clathrate compound was solved ab initio with an intrinsic phasing program and substanti­ated by other analytical techniques. The host is ordered, whereas the guest mol­ecule is compositionally disordered (85:15) with its hydro­peroxy autoxidation product.

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Substitution of hydrogen by fluorine in a square-planar organoplatinum complex hardly affects the mol­ecular structure but becomes relevant for packing.

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The mol­ecular structures of tri­fluoro­methyl-substituted tri­phenyl­boranes are analysed for systematic trends and compared with structures retrieved from the Cambridge Structural Database.

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The conformations of the dications 1,1′-(1,2-phenyl­ene)bis­(3-methyl-1H-imidazol-3-ium) and its 2,2′-bis­(di­phenyl­phosphan­yl) analogue, and their inter­actions with neighbouring tri­fluoro­methane­sulfonate anions are analyzed from the standpoint of formal electrostatic effects. Neither cation exhibits any geometrical strain induced by the intrinsic repulsion between the positive charges. In contrast, the relative orientation of the imidazolium rings is controlled by different configurations of the inter­actions with the closest tri­fluoro­methane­sulfonate anions.

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We report the crystal structure of a new glycine–MgSO4 hydrate that is isotypic with the recently identified Gly·CoSO4·3H2O. Structure refinements based on high-resolution neutron powder diffraction of both Gly·MgSO4·3D2O and Gly·MgSO4·5D2O are presented, including D-atom coordinates, along with the Raman spectra of protonated and deuterated isotopologues of each phase.

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The crystal structure of the 1:1 benzamide cocrystal of the active pharmaceutical ingredient theophylline, a drug used for treating pulmonary diseases, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetra­gonal space group P41 with four independent mol­ecules in the asymmetric unit. The crystal structure was confirmed by dispersion-corrected density-functional theory (DFT-D) calculations.

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A new polymorph of bis­(1-hy­droxy-2-methyl­propan-2-aminium) carbonate has been formed by the capture of CO2 from the atmosphere and is compared with a previously reported polymorph. The two polymorphs exhibit similar layers of an alternating cation–anion–cation neutral structure in their mol­ecular arrangements. Periodic theoretical density functional theory (DFT) calculations indicate that both polymorphs present very similar stabilities.

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Noncovalent Hg⋯Cl and Hg⋯O inter­actions are discussed for a three-coordinated T-shaped mercury(II) complex with a phospho­ric tri­amide ligand. Bond-valence-sum calculations confirm the three-coordination mode of the HgII atom of the complex mol­ecule.

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The solid-state structure of a neutral copper(II) chelate is reported. The mol­ecule crystallizes as discrete dimers stabilized by weak C—H⋯O inter­actions. Density functional theory (DFT) simulations are used to probe the stability of the dimeric structures. The lowest energy gas-phase structure of the monomer has higher point symmetry than the solid-state structure.

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A hydroxide- and chloride-bridged dinuclear copper(II) complex with N,N′-bis­(trans-2-nitro­cinnamaldehyde)­ethyl­enedi­amine (Nca2en) ligands has a folded four-membered ring in an unsymmetrical Cu2OCl3 core. The chelate rings of the two Nca2en ligands have different conformations, leading to a more marked bowing of one of the ligands compared with the other. Mol­ecules are associated in pairs by ring-stacking inter­actions supported by C—H⋯Cl inter­actions with di­chloro­methane solvent mol­ecules.

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A novel coordination polymer is reported consisting of oxalate ligands bridging NaI and FeIII octa­hedra in an unusual μ2-coordination mode and forming infinite and zigzag chains linked via hydrogen bonds in a one-dimensional topology.

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Two racemic mixed-amide phospho­ric tri­amides are the first acyclic racemic phosphoric triamide structures to be reported. Two other mixed-amide phospho­ric tri­amide structures were studied in order to compare the P—N bonds resulting from different substituent groups in these structures.

book reviews


Acta Cryst. (2016). C72, 260
doi: 10.1107/S2053229616001455

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

NMR Crystallography

Scorpionates: a golden anniversary

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The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

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