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Journal logoSTRUCTURAL
ISSN: 2053-2296

January 2015 issue

Highlighted illustration

Cover illustration: Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. The new features added to the refinement program SHELXL since 2008 are described and explained. See Sheldrick [Acta Cryst. (2015), C71, 3-8].


Acta Cryst. (2015). C71, 1-2
doi: 10.1107/S2053229614026540
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Acta Crystallographica Section C is continuing its transition to a journal that publishes exciting science with structural content, in particular important results relating to the chemical sciences.

feature articles

Acta Cryst. (2015). C71, 3-8
doi: 10.1107/S2053229614024218
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New features added to the refinement program SHELXL since 2008 are described and explained.

Acta Cryst. (2015). C71, 9-18
doi: 10.1107/S2053229614024929
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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.

research papers

Acta Cryst. (2015). C71, 19-25
doi: 10.1107/S2053229614025819
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3-Cyano-6-hy­droxy-4-methyl-2-pyridone (CMP) has been cocrystallized with 2,6-di­chloro­phenol, 4-amino-2-chloro-6-methyl­pyrimidine and 2-chloro-4,6-di­amino-1,3,5-triazine in N,N-di­methyl­acetamide, N,N-di­methyl­formamide and dimethyl sulfoxide, leading to two pseudopolymorphs of CMP and two cocrystals containing CMP and their nucleophilic aromatic substituted coformers.

Acta Cryst. (2015). C71, 26-31
doi: 10.1107/S2053229614025406
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The B atom in four (2,2′-bipyrid­yl)(ferrocen­yl)boronium derivatives has a distorted tetra­hedral coordination. The B—N(amine) bonds are shortened by delocalization of π-electrons from the N to the B atom. The B—N(bipyrid­yl) bonds are longer in the cations with an amine substituent than in the cations with a methyl­ene C atom bonded to boron.

Acta Cryst. (2015). C71, 32-38
doi: 10.1107/S2053229614025637
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The name `bath salts', for an emerging class of synthetic cathinones, is derived from an attempt to evade prosecution and law enforcement. The structures of five salts of MDPV (3,4-methyl­ene­dioxy­pyrovalerone) or ethyl­one are described, together with the serendipitous discovery of a new example of the H2O–H3O+–H2O form of the H7O3+ cation.

Acta Cryst. (2015). C71, 39-43
doi: 10.1107/S2053229614025510
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Li2B2C crystallizes as a new structure type and consists of structural fragments which are typical for structures of elemental lithium and boron or binary borocarbide B13C2. Electronic structure calculations using the TB–LMTO–ASA method show strong B⋯C and B⋯B inter­actions.

Acta Cryst. (2015). C71, 44-47
doi: 10.1107/S205322961402556X
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In a novel two-dimensional coordination polymer, phthalate ligands connect neighbouring CuII cations into an infinite one-dimensional chain. Adjacent one-dimensional chains are connected by naphthalene-1,4-dicarboxamide ligands, forming an intriguing two-dimensional framework. The magnetic properties and thermal stability of this complex are also described.

Acta Cryst. (2015). C71, 48-52
doi: 10.1107/S2053229614025650
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Two organic–inorganic hybrid compounds have been prepared by the combination of the 4-[(E)-2-(pyridin-1-ium-2-yl)ethen­yl]pyridinium cation and perhalometallate [CoCl4]2− and [ZnCl4]2− anions. The cationic and anionic species are linked mainly through N—H⋯Cl and C—H⋯Cl hydrogen bonds and π–π contacts to form a three-dimensional hydrogen-bonded network.

Acta Cryst. (2015). C71, 53-58
doi: 10.1107/S2053229614024619
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The crystal structures of two substituted pyrazole derivatives are stabilized by the presence of C—H⋯O, C—H⋯π and π–π weak intermolecular interactions, and also by uncommon trifurcated C—Cl⋯Cl—C interactions that are discussed in detail.

Acta Cryst. (2015). C71, 59-64
doi: 10.1107/S2053229614026758
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Two racemic 4-aryl-6-methyl-2-sulfanyl­idene-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate esters were prepared from simple precursors in a one-pot cyclo­condensation reaction. The mol­ecules are linked into different types of ribbon by a combination of N—H⋯O and N—H⋯S hydrogen bonds.

Acta Cryst. (2015). C71, 65-68
doi: 10.1107/S2053229614027090
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Ethyl­tri­phenyl­phospho­nium (EtPh3P+) cations fill voids in a three-dimensional anionic cadmium dicyanamide network. Each CdII atom is connected to six neighbouring CdII atoms through six separate dicyanamide ligands, forming cube-shaped cages. The three-dimensional anionic network encloses a solvent-accessible void space of 1851 Å3, amounting to 69.3% of the unit-cell volume.

Acta Cryst. (2015). C71, 69-74
doi: 10.1107/S2053229614026874
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In 1-phenyl­indolin-2-one (Pbca), (I), 5-bromo-1-phenyl­indolin-2-one (P21/c), (II), and 5-iodo-1-phenyl­indolin-2-one (Aea2), (III), density functional theory (DFT) calculations show that the mol­ecular dipole moment gradually decreases in the order (I) > (II) > (III). The relatively smaller dipole moment of (III) and the larger non-electrostatic inter­molecular inter­actions may be the main reasons for the noncentrosymmetric and polar structure of (III).

Acta Cryst. (2015). C71, 75-79
doi: 10.1107/S2053229614027193
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Two supra­molecular complexes of the anti­biotic trimethoprim with glutarimide and its 3,3-dimethyl derivative are held together by three hydrogen bonds between the pyrimidine ring and the imide group. In both structures, the heterodimers and their constituents show similar conformations and hydrogen-bonding patterns, and also the crystal packings show similarities with an extended network of hydrogen bonds.

Acta Cryst. (2015). C71, 80-83
doi: 10.1107/S2053229614027466
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The crystal structure of the synthetic compound Ca3ZnGeO2[Ge4O12] was determined from single-crystal X-ray diffraction data and the close relationship of its structure to taikanite is revealed and discussed.

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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