The crystal structure and photocatalytic properties of a three-dimensional cadmium(II) metal–organic framework: poly[bis­(μ₃-benzene-1,2-di­carboxyl­ato)[μ₂-1,4-bis­(pyridin-3-ylmeth­oxy)benzene]­dicadmium(II)]

A three-dimensional cadmium(II) complex metal–organic framework incorporating benzene-1,2-di­carboxyl­ate and 1,4-bis­(pyridin-3-ylmeth­oxy)benzene ligands possesses a threefold inter­penetrating net. The compound exhibits relatively good photocatalytic activity towards the degradation of methyl­ene blue in aqueous solution under UV irradiation.

Ab initio X-ray structural characterization of an inclusion compound with a compositionally disordered chiral guest: no prior knowledge of the crystal composition

The entire crystal structure of a host/guest/impurity clathrate compound was solved ab initio with an intrinsic phasing program and substanti­ated by other analytical techniques. The host is ordered, whereas the guest mol­ecule is compositionally disordered (85:15) with its hydro­peroxy autoxidation product.

Hydrogen versus fluorine: effects on mol­ecular structure and inter­molecular inter­actions in a platinum iso­cyanate complex

Substitution of hydrogen by fluorine in a square-planar organoplatinum complex hardly affects the mol­ecular structure but becomes relevant for packing.

Conformational studies on heteroleptic tri­fluoro­methyl-substituted phenyl­boranes

The mol­ecular structures of tri­fluoro­methyl-substituted tri­phenyl­boranes are analysed for systematic trends and compared with structures retrieved from the Cambridge Structural Database.

The search for formal electrostatic effects on mol­ecular conformation and crystal packing: crystal structure of 2,2′′-disubstituted (H versus PPh₂) 1,1′-(1,2-phenyl­ene)bis­(3-methyl-1H-imidazol-3-ium) bis­(tri­fluoro­methane­sulfonate)

The conformations of the dications 1,1′-(1,2-phenyl­ene)bis­(3-methyl-1H-imidazol-3-ium) and its 2,2′-bis­(di­phenyl­phosphan­yl) analogue, and their inter­actions with neighbouring tri­fluoro­methane­sulfonate anions are analyzed from the standpoint of formal electrostatic effects. Neither cation exhibits any geometrical strain induced by the intrinsic repulsion between the positive charges. In contrast, the relative orientation of the imidazolium rings is controlled by different configurations of the inter­actions with the closest tri­fluoro­methane­sulfonate anions.

X-ray and neutron powder diffraction analyses of Gly·MgSO₄·5H₂O and Gly·MgSO₄·3H₂O, and their deuterated counterparts

We report the crystal structure of a new glycine–MgSO₄ hydrate that is isotypic with the recently identified Gly·CoSO₄·3H₂O. Structure refinements based on high-resolution neutron powder diffraction of both Gly·MgSO₄·3D₂O and Gly·MgSO₄·5D₂O are presented, including D-atom coordinates, along with the Raman spectra of protonated and deuterated isotopologues of each phase.

The challenging case of the theophylline–benzamide cocrystal

The crystal structure of the 1:1 benzamide cocrystal of the active pharmaceutical ingredient theophylline, a drug used for treating pulmonary diseases, was determined from synchrotron X-ray powder diffraction data. The compound crystallizes in the tetra­gonal space group P4₁ with four independent mol­ecules in the asymmetric unit. The crystal structure was confirmed by dispersion-corrected density-functional theory (DFT-D) calculations.

A comparative study of two polymorphs of bis­(1-hy­droxy-2-methyl­propan-2-aminium) carbonate

A new polymorph of bis­(1-hy­droxy-2-methyl­propan-2-aminium) carbonate has been formed by the capture of CO₂ from the atmosphere and is compared with a previously reported polymorph. The two polymorphs exhibit similar layers of an alternating cation–anion–cation neutral structure in their mol­ecular arrangements. Periodic theoretical density functional theory (DFT) calculations indicate that both polymorphs present very similar stabilities.

The first phospho­ramide–mercury(II) complex with a Cl₂Hg–OP[N(C)(C)]₃ segment

Noncovalent Hg⋯Cl and Hg⋯O inter­actions are discussed for a three-coordinated T-shaped mercury(II) complex with a phospho­ric tri­amide ligand. Bond-valence-sum calculations confirm the three-coordination mode of the Hg^II atom of the complex mol­ecule.

X-ray and DFT-calculated structures of bis­[N-(quinolin-8-yl)benzamidato-κ²N,N′]copper(II)

The solid-state structure of a neutral copper(II) chelate is reported. The mol­ecule crystallizes as discrete dimers stabilized by weak C—H⋯O inter­actions. Density functional theory (DFT) simulations are used to probe the stability of the dimeric structures. The lowest energy gas-phase structure of the monomer has higher point symmetry than the solid-state structure.

Synthesis and crystal structure of the dinuclear copper(II) Schiff base complex μ-hydroxido-μ-chlorido-bis­{[bis­(trans-2-nitro­cinnam­alde­hyde)­ethyl­enedi­amine]­chlorido­copper(II)} di­chloro­methane sesquisolvate

A hydroxide- and chloride-bridged dinuclear copper(II) complex with N,N′-bis­(trans-2-nitro­cinnamaldehyde)­ethyl­enedi­amine (Nca₂en) ligands has a folded four-membered ring in an unsymmetrical Cu₂OCl₃ core. The chelate rings of the two Nca₂en ligands have different conformations, leading to a more marked bowing of one of the ligands compared with the other. Mol­ecules are associated in pairs by ring-stacking inter­actions supported by C—H⋯Cl inter­actions with di­chloro­methane solvent mol­ecules.

The new one-dimensional coordination polymer catena-poly[[di­aqua­sodium(I)]-μ-oxalato-[di­aqua­iron(III)]-μ-oxalato]

A novel coordination polymer is reported consisting of oxalate ligands bridging Na^I and Fe^III octa­hedra in an unusual μ₂-coordination mode and forming infinite and zigzag chains linked via hydrogen bonds in a one-dimensional topology.

Syntheses and structures of four new mixed-amide phospho­ric tri­amides

Two racemic mixed-amide phospho­ric tri­amides are the first acyclic racemic phosphoric triamide structures to be reported. Two other mixed-amide phospho­ric tri­amide structures were studied in order to compare the P—N bonds resulting from different substituent groups in these structures.

Chemistry for Environmental Scientists