catena-Poly[copper(I)-di-μ-bromido-copper(I)-bis­[μ-4-methyl-1H-1,2,4-triazole-5(4H)-thione-κ2 S:S]]

In the title coordination polymer, [CuBr(C3H5N3S)]n, the CuI atom adopts a tetra­hdral CuS2Br2 coordination geometry arising from two S-bonded 4-methyl-1H-1,2,4-triazole-3(4H)-thione ligands and two bromide ions. Both the S and Br atoms act as bridging ligands, connecting pairs of CuI atoms and generating chains propagating in [100]. Inter-chain N—H⋯N hydrogen bonds generate layers in the ac plane. Weak intra-chain N—H⋯Br inter­actions also occur

Iodido(N-phenyl­thio­urea)bis­(triphenyl­phosphine)copper(I)

The coordination geometry of the Cu atom in the title compound, [CuI(C7H8N2S)(C18H15P)2], is distorted tetra­hedral; it is coordinated by two triphenyl­phosphine P atoms, one S atom from N-phenyl­thio­urea (ptu) and one I atom. The crystal structure is stabilized by intra- and inter­molecular N—H⋯I and N—H⋯S inter­actions

Robust motifs in 2-phenylethylammonium and related tetrahalometallates

The novel crystal structures of seven compounds which combine 2-phenylethylammonium cations and perhalometallate anions, all with the general formula (C8H9NH3 +)2 MX4 2 , were determined to establish the effect of metal atom and halogen ligand substitution on the structures and hydrogen bonding interactions. Five of the structures, bis(2-phenylethylammonium) tetrachlorozincate, (C8H9NH3 +)2 ZnCl4 2 , bis(2-phenylethylammonium) tetraiodozincate, (C8H9NH3 +)2 ZnI4 2 , bis(2- phenylethylammonium) tetrabromodichloroiodozincate, (C8H9NH3 +)2 ZnCl2BrI2 , bis(2- phenylethylammonium) tetrabromocadmate, (C8H9NH3 +)2 CdBr4 2 , and bis(2- phenylethylammonium) tetrabromomercurate, (C8H9NH3 +)2 HgBr4 2 , were found to be isostructural, while two of the compounds containing iodo ligands, bis(2-phenylethylammonium) tetraiodocadmate, (C8H9NH3 +)2 CdI4 2 , and bis(2-phenylethylammonium) tetraiodomercurate, (C8H9NH3 +)2 HgI4 2 , crystallize in a different, but related disordered structure. Strong N+–H/X –M hydrogen bonding interactions, as well as weaker C–H/p aromatic interactions occur in all seven structures, and two robust tetrameric hydrogen bonded zero-dimensional motifs are present in all seven structures. C–H/ Cl–M hydrogen bonding interactions are present in the structure of bis(2-phenylethylammonium) tetrachlorozincate, and result in the distortion of the geometry of the 2-phenylethylammonium cation. Comparison of the identified zero-dimensional hydrogen bonding motifs with those occurring in related structures reported in the literature shows that the motifs are robust and can tolerate changes in cation, metal and ligand to a large extent.www.rsc.org/crystengcom

Tunable Porous Organic Crystals: Structural Scope and Adsorption Properties of Nanoporous Steroidal Ureas

Previous work has shown that certain steroidal bis-(N-phenyl)ureas, derived from cholic acid, form crystals in the P61 space group with unusually wide unidimensional pores. A key feature of the nanoporous steroidal urea (NPSU) structure is that groups at either end of the steroid are directed into the channels and may in principle be altered without disturbing the crystal packing. Herein we report an expanded study of this system, which increases the structural variety of NPSUs and also examines their inclusion properties. Nineteen new NPSU crystal structures are described, to add to the six which were previously reported. The materials show wide variations in channel size, shape, and chemical nature. Minimum pore diameters vary from ∼0 up to 13.1 Å, while some of the interior surfaces are markedly corrugated. Several variants possess functional groups positioned in the channels with potential to interact with guest molecules. Inclusion studies were performed using a relatively accessible tris-(N-phenyl)urea. Solvent removal was possible without crystal degradation, and gas adsorption could be demonstrated. Organic molecules ranging from simple aromatics (e.g., aniline and chlorobenzene) to the much larger squalene (Mw = 411) could be adsorbed from the liquid state, while several dyes were taken up from solutions in ether. Some dyes gave dichroic complexes, implying alignment of the chromophores in the NPSU channels. Notably, these complexes were formed by direct adsorption rather than cocrystallization, emphasizing the unusually robust nature of these organic molecular hosts