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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

June 2014 issue

Highlighted illustration

Cover illustration: The asymmetric unit of 2,2'-bi[benzo[b]thio­phene], showing the two mol­ecules in the unit cell. Displacement ellipsoids are drawn at the 50% probability level. See Cheung, Pennington, Bartberger & Staples [Acta Cryst. (2014), C70, 547-549].

research papers


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Two Fe3(CO)83-S)2 clusters with terminal N-heterocyclic carbenes have been synthesized. Of the eight carbonyl ligands, one deviates significantly from linearity. In one cluster, N—H⋯S and C—H⋯O hydrogen bonds combine the mol­ecules into [101] sheets, while in the other cluster, N—H⋯S and C—H⋯O inter­actions link the mol­ecules into [111] chains.

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The title structures have been redetermined in order to improve the structural data of the rhombohedral series of group 1 rare earth sulfides. The observed dependence of the fractional coordinate z(S2−) on the identity of the rare earth element in the newly determined structures is in agreement with the known structures of the potassium and rubidium analogues.

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The molecular components of a solvated 7H-pyrimido[4,5-b][1,4]diazepine derivative are linked by hydrogen bonds to form sheets containing four types of hydrogen-bonded ring.

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Two new NiII complexes are presented, i.e. a one-dimensional polymeric complex incorporating homophthalate, where the anion acts as the bridging ligand, and a complex incorporating benzene-1,2,4,5-tetra­carboxyl­ate, with two independent Ni centres in different environments, one of them a centrosymmetric 4− dinuclear complex and the other a 2+ mononuclear unit, appearing in a 1:2 ratio. The supra­molecular structure is supported by a profuse hydrogen-bonding network.

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The cross-coupling reaction of (benzo[b]thiophen-2-yl)tributylstannane and 2-chloro-3-methylpyridine using a palladium catalyst gave the desired product in excellent yield, but resulted in the unexpected isolation of the benzo[b]thiophene dimer present in trace quantities (2–3 mol%) during recrystallization. Two independent half-molecules of this dimer comprise the symmetric unit, and the dimers exhibit ring disorder.

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A novel semiconducting quaternary mixed halogenide, Tl5Hg2Br5I4, represents a new series of composite structures described by the general formula nTlBr*mTl2[HgBr2I2].

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Three butyl­idene-linker models have been designed and synthesized. They show intra­molecular folding in solution and also, more importantly, in the solid state. These folded conformations in the solid are mainly stabilized by inter­actions between arene groups.

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In the centrosymmetric dimeric fragment of the title compound, each BiIII centre is seven-coordinated by three O atoms and four N atoms in a distorted penta­gonal–bipyramidal geometry. The three-dimensional supra­molecular structure is assembled via O—H⋯O hydrogen bonds and two types of π–π stacking inter­actions.

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Fully developed supra­molecular aggregates HxOyz exhibit three modes of hydrogen bonding with characteristic contiguous O⋯O distances. These distances can be used to identify hydrate species and to guide H-atom placement.

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The crystal and mol­ecular structures of two para-substituted azo­benzenes with π-electron-donating –NEt2 and π-electron-withdrawing –COOEt groups are reported, along with the effects of the substituents on the aromaticity of the benzene ring. Density functional theory (DFT) calculations were performed to analyse the differences in the geometry and aromaticity of the studied compounds in the crystalline state and for the isolated mol­ecules.

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For the structure of fluconazole monohydrate, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å−1. The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements.

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The title compound has been synthesized by an ionothermal method. The compound not only exhibits a three-dimensional structure with a unique coordination mode of the sulfate anion, but also features the first example of a hepta­nuclear strontium(II) coordination polymer.

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Crystals of biologically active potassium (2,3-di­chloro­phen­yl)glucosinolate were obtained as a dual solvate, containing one methanol and one ethanol mol­ecule of crystallization. The three-dimensional polymeric network consists of chains containing the potassium ions coordinated and bridged by sugar O atoms, which run parallel to the a axis and are further crosslinked through the sugar molecules.

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The FeIIIS2N2O2 chromophore contains two O,N,S-donating dianionic 3-ethoxysalicylaldehyde 4-methyl­thiosemicarbazonate(2−) ligands in perpendicular planes, with the O and S atoms in cis positions and the N atoms in trans positions. The FeIII cation is in the low-spin state at 100 K.

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1H-Benzotriazole (BTAH) has been used for the first time as a ligand to construct a copper(I) coordination polymer, viz. [Cu(BTA)]n. [Cu2(BTA)2]2 secondary building units form a one-dimensional chain along the c axis.

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In an organic–inorganic hybrid compound, neighbouring [Co(CN)6]3− anionic units are linked by Li+ cations through the cyanide groups in a trans mode, forming a one-dimensional zigzag chain structure extending along the c axis. A three-dimensional supra­molecular network is formed through hydrogen-bonding inter­actions and is further stabilized by weak CN⋯π inter­actions between the cyanide groups and the imidazolium cations.

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Two-dimensional coordination polymeric structures have been found in the Cs salts of the 4-fluoro-, 3-chloro-2-methyl- and 2,4-dichloro- ring-substituted phenoxyacetic acids. These complexes exhibit irregular CsO6 to CsO8 coordination geometries and, in the case of the (2,4-dichlorophenoxy)acetate analogue, provide an example of a CsO8Cl geometry involving a hydrogen bis(phenoxyacetate) ligand species.

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The reaction of dipicolinic acid with strontium yields a three-dimensional coordination polymer consisting of two independent Sr centres, two independent dipicolinate ligands (one doubly deprotonated and the other singly deprotonated) and two water mol­ecules. The dipicolinate ligands adopt μ3- and μ4-bridging modes, linking the alkaline earth metal centres into a three-dimensional coordination framework.

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Hydrogen bonds link mol­ecules of the title compound into tripartite sheets, with the hydrogen bonds in the central layer and the hydro­carbyl substituents on the exterior.

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A quaternary inter­metallic dicerium lithium/nickel disilicide, Ce2Li0.39Ni1.61Si2, is compared with parent binary AlB2 and RE–T–Si (RE = rare earth and T = transition metal) ternary phase compounds. The calculated electronic structure indicates metallic bonding is dominant within Ce2Li0.39Ni1.61Si2.

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In an ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate, the Bi3+ cation is coordinated by three thio­saccharinate ligands, all of them acting as bidentate chelates through the N and exocyclic S atoms (in a κ2N,S mode). Centrosymmetric dimers result from the association of molecules via π–π interactions.

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The Li complex of 1,3,5-tri­amino-1,3,5-tri­deoxy-cis-inositol (taci) crystallizes as a dication, [Li(Htaci)(taci)]2+, whereas the Na and K complexes are simple bis-complexes, viz. [Na(taci)2]+ and [K(taci)2]+. All three complexes were isolated as iodide salts, with the additional inclusion of two water mol­ecules in the Li complex. Extended hydrogen bonding constitutes characteristic supra­molecular patterns in the solid state.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

What are the 'most read' articles from the recent special issues?

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