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Journal logoSTRUCTURAL
ISSN: 2053-2296

January 2014 issue

Highlighted illustration

Cover illustration: Deformation density contours for 6,7-di­nitro-1,3[lambda]4[delta]2,5,2,4-tri­thia­diazepine, drawn in the mean plane of the ring at inter­vals of 0.05 e Å-3 (negative contours are shown as broken lines). Colour shading indicates whether the calculated difference electron density is positive (green) or negative (brown). See Jones [Acta Cryst. (2014), C70, 60-66].


Acta Cryst. (2014). C70, 1
doi: 10.1107/S2053229613034025

inorganic compounds

Acta Cryst. (2014). C70, 2-6
doi: 10.1107/S2053229613029604
link to html
Polar inter­metallic phases with complex structures are reported in the RE–Li–Sn system (RE = Ce, Pr, Nd, Sm). They crystallize in the chiral ortho­rhom­bic space group P212121 (No. 19), which is relatively uncommon among inter­metallic phases.

Acta Cryst. (2014). C70, 7-11
doi: 10.1107/S205322961303338X
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The four isotypic arsenate(V) and phosphate(V) dihydrates M2HXO4·2H2O (M = Rb, Cs; X = P, As) crystallize in the space group P21/c. A hypothetical proton-disordered C2/c structure is discussed.

metal-organic compounds

Acta Cryst. (2014). C70, 12-15
doi: 10.1107/S205322961303088X
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This study reports the structure of a new heteroleptic oxalate-based compound obtained with the 2-picolyl­amine ligand. It is built-up by bimetallic oxalate-bridged CrIII–K helical chains which are linked through centrosymmetric K2O2 units.

Acta Cryst. (2014). C70, 16-18
doi: 10.1107/S2053229613032531
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A one-dimensional chiral helical coordination polymer was synthesized from the rigid chiral bidentate Schiff base ligand 1,1-diphenyl-3,3′-[(1R,2R)-cyclo­hexane-1,2-diylbis(aza­nedi­yl)]dibut-2-en-1-one with MnII. The structure displays intra­molecular ionic N+—H⋯O hydrogen bonding and π–π inter­actions between pairs of phenyl rings which strengthen the chains.

Acta Cryst. (2014). C70, 19-22
doi: 10.1107/S2053229613032804
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In the title complex, the (4 + 2) coordination polyhedron around the CuII centre includes N atoms from three different 1,1,3,3-tetra­cyano-2-eth­oxy­propenide ligands, so forming a two-dimensional coordination polymer.

Acta Cryst. (2014). C70, 23-27
doi: 10.1107/S2053229613032828
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A linear trinuclear Pd3 complex containing N,S-coordinating 2-(benzyl­sulfanyl)anilinide and 1,3-benzo­thia­zole-2-thiol­ate ligands has \overline{1} symmetry and a Pd⋯Pd separation of 3.2012 (4) Å. All three PdII atoms have a square-planar geometry, while the central PdII core shows an all N-coordination. 1,3-Benzothiazole-2-thiolate was formed in situ from 2-(benzyl­sulfanyl)aniline.

Acta Cryst. (2014). C70, 28-30
doi: 10.1107/S2053229613033305
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The title compound has a fivefold inter­penetrating diamondoid three-dimensional metal–organic framework, with each ZnII centre surrounded by two O-donor atoms from monodentate carboxyl­ate groups belonging to two different benzene-1,4-di­acetate ligands and by two triazole N-donor atoms from two different 1,4-bis­[(1H-1,2,4-triazol-1-yl)methyl]benzene ligands.

Acta Cryst. (2014). C70, 31-36
doi: 10.1107/S2053229613031719
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The new nano-sized rigid double-armed oxa­diazole-bridged ligand 2,5-bis­{2-methyl-5-[2-(pyridin-3-yl)ethen­yl]phen­yl}-1,3,4-oxa­diazole has been used to create two novel metallocyclic complexes with one adopting a 20-membered `0'-shaped metallocyclic structure and the second adopting a discrete `8'-shaped metallocyclic structure.

Acta Cryst. (2014). C70, 37-42
doi: 10.1107/S2053229613031598
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The new ligand 1,1′-bis­(pyridin-4-ylmeth­yl)-2,2′-bi-1H-benzimidazole has been combined with HgX2 (X = Cl, Br and I) to create three one-dimensional coordination polymers. The three complexes have one-dimensional zigzag chains and the HgII centres are in a distorted tetra­hedral [HgX2N2] geometry in each case.

organic compounds

Acta Cryst. (2014). C70, 43-45
doi: 10.1107/S2053229613032737
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Cocrystallized trimesic acid (TMA) and pyrazine N,N′-dioxide (PNO) mol­ecules form strong O—H⋯O hydrogen bonds, but also important weak C—H⋯O and dipole–dipole inter­molecular inter­actions, to generate a densely packed three-dimensional network.

Acta Cryst. (2014). C70, 46-49
doi: 10.1107/S2053229613033044
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A hybrid βγ dipeptide, Boc-Ant-Gpn-OMe, adopts a folded conformation stabilized by intra­molecular six- (C6) and seven-membered (C7) hydrogen bonds, together with weak C—H⋯O and C—H⋯π inter­actions, resulting in a ribbon-like structure.

Acta Cryst. (2014). C70, 55-59
doi: 10.1107/S2053229613033329
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Mol­ecules of two substituted 1H-benzimidazoles are arranged in dimeric units through C—H⋯N and parallel-displaced π-stacking inter­actions. The mol­ecular packing of the dimers arises by the concurrence of a diverse set of weak inter­molecular C—XD (X = H, NO2; D = O, π) inter­actions.

Acta Cryst. (2014). C70, 60-66
doi: 10.1107/S2053229613033287
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The most precise determinations to date for the 1,3,5,2,4-tri­thia­diazepine and 1,3,5,2,4,6-tri­thia­triazepine ring systems are presented, including deformation density maps consistent with the expected bonding electron density.

Acta Cryst. (2014). C70, 67-74
doi: 10.1107/S2053229613033172
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In two hydrated structures of bis­(adeninium) zoledronate, the zoledronate anion displays its usual zwitterionic character, with a protonated imidazole ring; however, the ionization state of the phospho­nate groups of the anions are different.

addenda and errata

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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