Foreword to the CommDat special virtual issue on the raw diffraction data workshop and microsymposia at IUCr2023

Papers from the CommDat workshop on ‘Raw Diffraction Data Reuse: the Good, the Bad and the Challenging' and microsymposia at the IUCr2023 Congress in Melbourne are presented.

Magnesium aluminium zinc gallium, Mg_61.81Al_12.77Zn_61.41Ga₂₄

A new intermetallic compound with cubic symmetry belonging to the Mg–Al–Zn–Ga quaternary system is reported,.

Poly[tetra-μ-cyanido-trans-bis­(di­methyl­formamide-κO)manganese(II)nickel(II)]

In the title compound, both metal atoms lie on sites of 2/m symmetry with the Ni^II ion four-coordinate square planar and the Mn^II ion six-coordinate octa­hedral. Both coordination spheres are slightly distorted from the ideal geometries. The {C≡ N→Mn} unit is distinctly non-linear and all four cyano ligands on each [Ni(CN)₄]²⁻ unit are coordinated to Mn^II ions, leading to the formation of an infinite layer structure.

catena-Poly[[[bis­(quinoxaline-2-carboxyl­ato-κ²N¹,O)zinc(II)]-μ₂-1,2-bis­(pyridin-4-yl)ethene-κ²N:N′] hemihydrate]

In the reported structure, Zn^II centres with two trans-quinoxaline-2-carboxyl­ato ligands are bridged by 1,2-bis­(pyridin-4-yl)ethyl­ene to form polymeric chains.

Di­chlorido­[2-(pyridin-2-yl-κN)-1,5-naphthyridine-κN¹]zinc(II)

The title compound, [ZnCl₂(C₁₃H₉N₃)], is an example for new zinc(II) complexes with the NAD⁺/NADH model ligand pn [pn = 2-(pyridin-2-yl)[1,5]naphthyridine]. The central zinc(II) atom exhibits a slightly distorted tetra­hedral coordination geometry (τ₄ = 0.88) with a bidentate pn ligand and two monodentate Cl⁻ ions. In the crystal, two mol­ecules of the title compound show aromatic π–π inter­actions.

(2-Amino­ethan-1-aminium-κN²)tri­chlorido­zinc(II)

The coordination environment of the central Zn^II atom in the zwitterionic mol­ecular title complex is distorted tetra­hedral, consisting of one N and three Cl atoms.

catena-Poly[[bis­[tris­(4-meth­oxy­phen­yl)phosphine-κP]silver(I)]-μ-thio­cyanato-κ²N:S]

The synthesis and single crystal structure description of a silver(I) polymer featuring tris­(4-meth­oxy­phen­yl)phosphine and thio­cyanato ligands are described.

10-(4-Chloro­phen­yl)-4-[(4-fluoro­phen­yl)amino]-5-phenyl-5,8,9,10-tetra­hydro­pyrimido[4,5-b]quin­olin-6(7H)-one

The crystal structure of the title compound features a single asymmetric unit with distinct syn-clinal and orthogonal ring arrangements, forming corrugated two-dimensional sheets via C—H⋯π and C—F⋯π inter­actions that are further reinforced into a three-dimensional network by C—H⋯O, N—H⋯O hydrogen bonds and Cl⋯Cl contacts.

Di­ethyl 4,4′-{[1,2-phenyl­enebis(methyl­ene)]bis­(­oxy)}dibenzoate

Two bulky methyl­ene(­oxy)ethyl­benzoate moieties located in ortho position to a phenyl ring.

2-[2,5-Dimeth­oxy-4-(3-nitro­pyridin-2-yl)phen­yl]-3-nitro­pyridine

The title compound was prepared in a larger project on condensed heterocycles with a focus on the Cadogan reaction. Extension of this method to multiple Cadogan reactions was explored as a way to larger conjugated systems. A twofold Suzuki reaction on a central diboronic acid and chloro­nitro­pyridine gave the bis­(3-nitro­pyridin-2-yl)benzene.

4-[(4-Amino­phen­yl)sulfan­yl]aniline

The redetermined structure of the title compound, C₁₂H₁₂N₂S, was refined from low-temperature (100 K) single-crystal X-ray diffraction data. Although achiral, the compound crystallizes in Sohncke space group P2₁2₁2₁ in a chiral conformation distorted from idealized C₂ symmetry. In the extended structure, the NH₂ substituents participate in N—H⋯S, N—H⋯N, and N—H⋯π inter­actions, leading to a three-dimensional hydrogen-bonded array. These results highlight the role of sulfur bridges in tuning packing inter­actions relevant to polymer design.

N,N′-Bis([1,1′-biphen­yl]-2-yl)-N-hy­droxy­methanimidamide

The title compound displays cyclic dimers formed by O—H⋯N hydrogen bonds, as well as π–π and C—H⋯π stacking inter­actions.