Structures of rhenium(I) complexes with 3-hy­droxy­flavone and benzhydroxamic acid as O,O′-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy

The synthesis and crystal structures of two new rhenium(I) complexes, obtained utilizing benzhydroxamic acid and 3-hy­droxy­flavone as bidentate ligands, are reported. Furthermore, the crystal structure of free 3-hy­droxy­flavone was redetermined at 100 K in order to compare the packing trends and solid-state NMR spectroscopy with those of the solvate flavone mol­ecule.

Synthesis, crystal structures and characterizations of three new copper(II) complexes including anti-inflammatory diclofenac

We report herein the structural and spectral properties of newly synthesized dimeric and monomeric copper(II) complexes including the anti-inflammatory diclofenac, namely {[Cu₂(μ-dicl)₄(CH₃OH)₂], [Cu(dicl)₂(vim)₂] and [Cu(dicl)₂(im)₂] (dicl is diclofenac, vim is 1-vinyl­imidazole and im is imidazole)}. In the complexes, different coordination modes of the dicl ligands were revealed by single-crystal X-ray diffraction analyses.

A dinuclear phosphite rhodium(I) complex obtained by syngas treatment of a Rh/hy­droxy phospho­nite olefin hydro­formyl­ation precatalyst

The crystal structure of a rhodium complex containing fragments and rearrangement products of a hy­droxy phospho­nite is described.

Inter­play of noncovalent inter­actions in anti­septic quaternary ammonium surfactant Miramistin

Structure determination and DFT analysis of the bonding pattern in the anti­septic Miramistin were performed. Stabilization of the bent conformation of the organic cation occurs in both the crystalline and the isolated state due to noncovalent intra­molecular inter­actions.

The salt–cocrystal spectrum in salicylic acid–adenine: the influence of crystal structure on proton-transfer balance

The proton-transfer continuum flexibility of two adenine–salicylic acid base–acid complexes with 0 < ΔpK_a < 3 is reported, with a special focus on the crystalline environment effect. We propose that by changing the crystalline environment of the adenine–salicylic acid system, it is possible to make multicomponent crystals with better physical properties than the counterparts with arbitrary cutoff ΔpK_a values.

Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxyl­ate and aromatic di­carboxyl­ate ligands

Three series of lanthanide(III) coordination polymers based on functionalized terpyridine carboxyl­ate and aromatic di­carboxyl­ate ligands were obtained. The influence of the coordination orientations of the aromatic di­carboxyl­ate groups on the crystal structures is discussed.

Polymorphism of the dinuclear Co^III–Schiff base complex [Co₂(o-van-en)₃]·4CH₃CN (o-van-en is a salen-type ligand)

Reactions of Co(OH)₂ with the Schiff base bis­(2-hy­droxy-3-meth­oxy­benzyl­idene)ethyl­enedi­amine (o-van-en) yielded previously reported [Co^II(o-van-en)(H₂O)] under anaerobic conditions and two novel polymorphs of [Co^III₂(o-van-en)₃]·4CH₃CN in the presence of air. Structural data were used in a knowledge-based approach to elucidate the origin of the polymorphism.

The effect of the coordination orientation of N atoms on polymeric structures: synthesis and characterization of one- and two-dimensional Cu^II coordination polymers based on 4-amino-3-(pyri­din-2-yl)-5-[(pyridin-3-ylmeth­yl)sulfan­yl]-1,2,4-triazole

The coordination orientation of heteroatoms on ligands has a great influence on the formation of polymeric structures. Moreover, the selection of different counter-anions, together with the inclusion of different guest solvent mol­ecules, also has a great effect on the hydrogen-bonding systems in the crystal structures.

Exploring concomitant/conformational dimorphism in a di­fluoro-substituted phospho­ramidate derivative

The occurrence of dimorphs of diphenyl (3,4-di­fluoro­phen­yl)phospho­ramidate has been analysed via the crystal packing and an investigation of the differences in the energetic features in both forms. Differentiating them on the basis of mol­ecular conformation causes changes in the contributions of various inter­molecular inter­actions which are qu­anti­fied by decomposition of the inter­action energy and 2D fingerprint plots.

Synthesis and mol­ecular structure of biologically significant bis­(1,3-dimesityl-4,5-naphtho­quino­imidazol-2-yl­idene)gold(I) complexes with chloride and di­chloridoaurate counter-ions

The crystal and mol­ecular structures of two redox-active bis­(NHC)gold(I) (NHC is an N-heterocyclic carbene) complexes have been probed in detail. The knowledge gleaned from these structural studies will be useful for simulating the inter­actions of these types of mol­ecules under physiological conditions.

An inorganic–organic hybrid supra­molecular framework based on the γ-[Mo₈O₂₆]⁴⁻ cluster and cobalt complex of aspartic acid: X-ray structure and DFT study

We have studied energetically the electrostatically enhanced hydrogen bonds (EEHBs) observed in the solid-state structure of [Co(AA)(H₂O)₅]₂γ-[Mo₈O₂₆] (where AA is aspartic acid) by means of DFT calculations and AIM analysis. These bonds are very strong due to the ionic nature of both the hydrogen-bond donor and acceptor.

Electrochemistry