issue contents

Journal logoSTRUCTURAL
ISSN: 2053-2296

July 2016 issue

Highlighted illustration

Cover illustration: A phase transition taking place at 229 K upon cooling produces twinned crystals with triclinic symmetry. Massive side-chain disorder due to steric conflict under ambient conditions is avoided at low temperature by adopting a high Z' packing arrangement with a heterogeneous mix of side-chain conformations. See Görbitz, Wragg, Bakke, Fleischer, Grønnevik, Mykland, Park, Trovik, Serigstad & Sundsli [Acta Cryst. (2016), C72, 536-543].

research papers

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The structure of a cocrystal formed by dimers and tetra­mers of an imidazolium-functionalized η3-cyclo­hepta­trienide–palladium(II) complex is reported and discussed with regard to the dynamic equilibrium between these species in solution.

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The synthesis, IR and NMR spectroscopic data, and single-crystal X-ray diffraction analysis of trans-[Rh(NCBH3)(CO)(PPh3)2] are reported. The cyano­trihydridoborate ligand coordinates to the RhI atom through the N atom in a trans position with respect to the carbonyl ligand. The IR and NMR data indicate a diminished electron density on the central RhI atom.

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The single-crystal X-ray structure of 2-isopropyl-2,3-di­hydro-1H-isoindol-1-one is discussed and compared with known structures. The aromaticity of the five-membered ring is discussed with the help of structures retrieved from the Cambridge Structural Database.

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The first compound of PbII with the benzoyl­hydrazone derivative of salicyl­aldehyde shows a supra­molecular two-dimensional network in which the phenolate O atom bridges two metal centres and the resulting dimers are connected by Pb⋯N inter­actions. The net topology is represented by a [32.52,3.53] Schläfli symbol.

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A new zinc(II) coordination polymer based on multidentate N-donor 2-[(1H-1,2,4-triazol-1-yl)meth­yl]-1H-benzimidazole and bridging O-donor benzene-1,4-di­carboxyl­ate ligands has been prepared and structurally characterized. Helices with different handedness are connected by crystallographically distinct benzene-1,4-di­carboxyl­ate ligands resulting in a three-dimensional framework.

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A phase transition taking place at 229 K upon cooling produces twinned crystals with triclinic symmetry. Massive side-chain disorder due to steric conflict under ambient conditions is avoided at low temperature by adopting a high Z′ packing arrangement with a heterogeneous mix of side-chain conformations.

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In the structure of a one-dimensional polymeric copper(II) complex with a carbonyl hydrazone derivative of nalidixic acid, square-pyramidal and octa­hedral CuII ions alternate along the polymer chain.

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A synthesis is reported for the diastereoisomers of 11-ethyl-6,11-di­hydro-5H-dibenzo[b,e]azepine-6-carboxamide, a potentially useful precursor in the synthesis of analogues of some anti-allergenic, anti­depressant and anti­histaminic drugs currently in use. Structure analysis of the minor isomer shows that it has the (6RS,11RS) configuration, implying that the major form has the (6RS,11SR) configuration.

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The square-planar [Ni(CN)4]2− unit has been developed using O-donor ligands to form the coordination polymer [CuIINiII(CN)4(H2O)2]·H2O, in which two-dimensional layers are constructed by anionic [Ni(CN)4]2− units that bridge to four adjacent cationic [Cu(H2O)2]2+ units through four μ2-cyanide groups. A magnetic investigation showed the presence of a very weak anti­ferromagnetic inter­action between the CuII atoms through the diamagnetic [Ni(CN)4]2− ion.

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The structure of tetra­lithium digermanium boride exhibits a new structure type, in the noncentrosymmetric space group R3m, in which all the Li, Ge and B atoms occupy sites with 3m symmetry. All the atoms are coordinated by rhombic dodeca­hedra (coordination number = 14). According to electronic structure calculations, strong covalent Ge—Ge and Ge—B inter­actions were established.

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Coplanarity impossible! In both crystal forms of o-nitro­benzoic acid, unfavourably short O⋯O contacts between the vicinal substituents are avoided by tilting either the NO2 or the COOH group.

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A two-dimensional AgI–thio­saccharinate coordination polymer exhibits an unusually short Ag⋯Ag separation of 2.8859 (10) Å. The inter­penetrated crystal structure consists of threefold entangled 2D→2D arrays (2D is two-dimensional).

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The X-ray structures of the non-isomorphic [Eu(Ph2CHCOO)3(dme)]2 and [Y(Ph2CHCOO)3(dme)]2 complexes (dme is 1,2-di­meth­oxy­ethane) exhibit three coordination modes of the anionic di­phenyl­acetate ligands. The {[Eu(Ph3CCOO)3(CH3OH)4]·2CH3OH}2 dimer, formed by inter­molecular O—H⋯O hydrogen bonds via two bridging methanol mol­ecules, displays two types of tri­phenyl­acetate ligand coordination.

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Two new di­oxy­gen-bridged CuII and MnIII Schiff base complexes have been synthesized and their crystal structures have been determined by X-ray diffraction analysis. The variable-temperature (2–300 K) magnetic susceptibilities have been investigated for both complexes.

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The crystal and mol­ecular structure of 2,6-di­fluoro­cinnamic acid was determined and analysed in terms of a photochemical [2 + 2] dimerization. The mol­ecules are arranged in stacks along the a axis and the values of the inter­molecular geometrical parameters indicate that they may undergo this photochemical reaction. The reaction was carried out in situ and the changes of the unit-cell parameters during crystal irradiation by a UV beam were monitored.

book reviews

Acta Cryst. (2016). C72, 600
doi: 10.1107/S2053229616010172

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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