forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section C: Structural Chemistry.

See also Forthcoming articles in all IUCr journals.

Accepted 13 June 2019

Crystal structure and pseudosymmetry analysis of triclinic cloxazolam (Z′ = 4)

There are four independent mol­ecules in the P\overline{1} asymmetric unit, related by a striking pseudosymmetry. The identical mol­ecules consist of four rings linked in a rather rigid fashion. Even in the absence of strong H-atom inter­actions the structure presents an unusual compactness (Kitaigorodskii packing index ≃ 0.71).

Accepted 12 June 2019

Coordination polymers of CdII and PbII derived from bi­pyridine–glycoluril ligand: influence of metal-ion size and counter-ions

CdII and PbII coordination polymers have been synthesized using a bi­pyridine–glycoluril (BPG) ligand. A comparative analysis of the structures with different metal ions based on the BPG ligand and the influence of the metal-ion size and counter-ions on the formation of the diverse structures has been explored.

Accepted 12 June 2019

Spectral, structural and theoretical study of the thio­cyanato and dicyanamido ligands effects on the geometry of PbII containing triazinic ligand

Two lead(II) complexes of 5,6-bis­(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine (DFPT), namely one-dimensional (1D) [Pb(μ-SCN)2(DFPT)2]n, 1, and binuclear [Pb2{μ-N(CN)2}2(NO3)2(DFPT)22], 2, as well as DFPT itself, were prepared and identified. In the double chain 1D coordination polymer of 1 and the binuclear structure of 2, the Pb atom has hemidirected-PbN6S2 and a rare holodirected-PbN6O2 environments, respectively, with a distorted cube geometry. The most stable theoretical structure of the compounds predicted by density functional theory (DFT) calculations were compared with the solid-state results.

Accepted 10 June 2019

Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis­[(1,2,4-triazol-4-yl)meth­yl]benzene and benzene-1,3,5-tri­carboxyl­ate ligands

Two (3,8)-coordinated three-dimensional networks based on a tetra­nuclear hy­droxide cobalt(II) cluster or with a tetra­nuclear hy­droxide copper(II) cluster, 1,3-bis­[(1,2,4-triazol-4-yl)meth­yl]benzene and benzene-1,3,5-tri­carboxyl­ate were synthesized. The compounds exhibit good photocatalytic degradation of the organic dyes methyl­ene blue (MB) and rhodamine B (RhB) under visible-light irradiation.

Accepted 8 June 2019

Reaction of 2-[(2-amino­eth­yl)amino]­ethanol with pyridine-2-carbaldehyde and complexation of the products with CuII and CdII along with docking studies

The reaction between 2-[2-(amino­eth­yl)amino]­ethanol and pyridine-2-carbaldehyde in a 1:2 molar ratio affords a mixture containing 2-({2-[(pyridin-2-yl­methyl­idene)amino]­eth­yl}amino)­ethanol (PMAE) and 2-[2-(pyridin-2-yl)oxazolidin-3-yl]-N-(pyridin-2-yl­methyl­idene)ethanamine (POPME). Treatment of this mixture with copper(II) chloride or cadmium(II) chloride gave [Cu(HPMAE)Cl3]·H2O, 1, and [CdCl2(POPME)], 2. The ability of PMAE, POPME and 1 to inter­act with ten selected biomolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking studies and compared with doxorubicin.

Accepted 7 June 2019

Porous ZnO/Co3O4/N-doped carbon nanocages synthesized via pyrolysis of complex metal–organic framework (MOF) hybrids as an advanced lithium-ion battery anode

ZnO-Co3O4 nanocomposites embedded in N-doped carbon (ZnO-Co3O4@N-C) nanocages with hollow dodeca­hedral shapes were successfully prepared by simply carbonizing and oxidizing of metal–organic frameworks (MOFs). Benefiting from the advantages of structural features, the as-prepared ZnO-Co3O4@N-C nanocages display enhanced electrochemical performance when employed as anode materials for Li-ions batteries, which show a discharge capacity of 2373 mAh g−1 for the first cycle and exhibit a retention capacity of 1305 mAh g−1 even after 300 cycles at 0.1 A g−1.

Accepted 31 May 2019

A simple graphical method to pinpoint local pseudosymmetries in Z′ > 1 cases

An intuitive method is presented for detecting pseudosymmetries in Z′ > 1 cases as a complement to well-proven strategies already available in the literature. It is based on the simple idea that the mid-points between equivalent atoms in symmetrically related mol­ecules are disposed according to simple well-known patterns, which are easily recognizable by optical inspection.


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