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Journal logoIUCrDATA
ISSN: 2414-3146

December 2017 issue

Highlighted illustration

Cover illustration: Soft scorpionate ligands have gained significant attention in synthetic inorganic chemistry over the last decades. The reaction of the soft scorpionate ligand potassium tris­(6-tert-butyl-4-methyl­pyridazine-3(2H)-thione)borate (= KTnMe,tBu) with copper(I) chloride in the presence of tri­phenyl­phosphane retained the borate ligand and led to the compound {(hydrogen 2,2',2''-boranetri­yl)tris­[6-tert-butyl-4-methyl­pyridazine-3(2H)-thione]-[kappa]3H,S,S'}(tri­phenyl­phosphane-[kappa]P)copper(I) chloro­form disolvate; this represents an illustrative example where the scorpionate ligand binds in a [kappa]3-H,S,S fashion, in contrast to previously reported copper complexes with this ligand where boratranes (Cu-B bond) were found exclusively. The CuI atom is surrounded in a trigonal-planar arrangement by the tri­phenyl­phosphane ligand and two of the three S atoms of the scorpionate ligand with an additional 3-center-2-electron B-H...Cu inter­action, with the H atom as the apex of a pyramid. See: Holler, Belaj & Mösch-Zanetti [IUCrData (2017). 2, x171772].

inorganic compounds


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The crystal structure of γ-TeO2 has been redetermined on the basis of single-crystal X-ray data. The redetermination confirms the previous model based on powder X-ray data, but with higher precision and accuracy.

metal-organic compounds


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The crystal structure of the title compound features N—H⋯N, N—H⋯Cl and C—H⋯Cl inter­actions.

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The [H6PtMo6O24]2− anion, whose all six triply bridging O atoms are protonated, was structually characterized. The hexa­protonated anions bind to free platinate anions through strong hydrogen bonds to form a linear polymer in the crystal.

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The title compound, which shows intense luminescence, consists of the three-dimensional coordination polymer [CdIICuI2(CN)6]n2− and (CH3)3NH+ ions.

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The title compound comprises four ligands of 4-picoline in equatorial position around the central atom. Overall, the complex features an octa­hedral geometry around the Ru centre, with the chloro ligand trans to the nitrosyl.

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The metal complex is composed of a central copper(I) atom, distorted tetra­hedrally coordinated by two of the three pyridazine-3-thione rings and the H atom of the scorpionate ligand and a tri­phenyl­phosphane ligand.

organic compounds


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The title compound crystallizes with two mol­ecules, A and B, in the asymmetric unit, which are linked into infinite chains along [100] by alternating O—H⋯N (AB) and O—H⋯O (BA) hydrogen bonds.

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The cyclo­hexa­none ring in the title compound adopts a half-chair conformation.

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The asymmetric unit of the title compound comprises two independent mol­ecules, which differ primarily in the orientations of the acetyl and p-anisyl substituents. In the crystal, N—H⋯O hydrogen bonds form chains extending parallel to (110).

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The title compound was synthesized from the reaction of an equimolar mixture of 1-[5-methyl-1-(p-tol­yl)-1H-1,2,3-triazol-4-yl]ethanone and 3-[5-methyl-1-(p-tol­yl)-1H-1,2,3-triazol-4-yl]-1-phenyl-1H-pyrazole-4-carbaldehyde in alcoholic sodium hydroxide.


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The dihedral angles between the central benzene ring and the pendant tris­ubstituted ring and phenyl group are 25.7 (2) and 51.7 (2)°, respectively. The mol­ecular conformation is influenced by an intra­molecular O—H⋯N hydrogen bond. In the crystal, N—H⋯O hydrogen bonds link mol­ecules into C(11) chains propagating in [100]

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In this Schiff base hydrate, the dihedral angle between the benzene rings is 0.9 (2)° and an intra­molecular O—H⋯N hydrogen bond closes an S(6) ring. In the crystal, Ow—H⋯O (w = water) hydrogen bonds link the components into centrosymmetric tetra­mers (two Schiff bases and two water mol­ecules).

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In the crystal, the hexa­fluorido­phosphate anion accepts a weak C—H⋯F hydrogen bond from the (E)-3-[4-(benzo[d]oxazol-2-yl)styr­yl]-1-methyl­pyridin-1-ium cation to form an ion-pair.

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The cation in the title salt is approximately planar. In the crystal, the components are linked by weak C—H⋯O hydrogen bonds, C—F⋯π inter­actions and aromatic π–π stacking inter­actions.

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The title mol­ecule crystallizes with the mid-point of the central C—C bond being located on a crystallographic inversion centre. In the crystal, weak C—H⋯O inter­actions generate a layered structure.

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The dihedral angle between the planes of the benzene rings is 8.3 (2)° and an intra­molecular O—H⋯N hydrogen bond closes an S(6) ring. In the crystal, weak C—H⋯O links connect the mol­ecules into [\overline{1}10] chains.

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In the structure of the bis­(selone) 3,3′-[(2-bromo-1,3-phenyl­ene)bis­(methyl­ene)]bis­(1-butyl-2,3-di­hydro-1H-imidazole-2-selone), the two Se atoms are directed in opposite directions with respect to the central benzene ring.

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The structure of the title quinoxaline derivative is reported. The crystal structure features C—H⋯N and C—H⋯O hydrogen bonds together with offset π–π-stacking inter­actions.

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The asymmetric unit of the title mol­ecular salt contains two cations and two anions. In the crystal, N—H⋯O hydrogen bonds link the components into [100] chains incorporating R_{2}^{3}(10) loops and weak π–π stacking is also observed.

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In the title triazole derivative, the p-tolyl ring is twisted away from the mean plane (r.m.s. deviation = 0.044 Å) of the rest of the mol­ecule by 50.84 (6)°.

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Di­hydro­pyrimidino­nes constitutes an important organic precursor for a number of mol­ecules with biological activities. The 4-di­hydro­pyrimidin-2(1H)-one moiety displays a half-chair conformation and is almost perpendicular to the aromatic ring and to the prop-2-ynyl chain. An intra­molecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers.

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The two independent mol­ecules in the asymmetric unit differ in the orientation of the propyl and phenyl substituents and are associated through a C—H⋯π(ring) inter­action. Further sets of C—H⋯π(ring) inter­actions form sheets parallel to (011), which are connected by sets of inversion-related N—H⋯O hydrogen bonds.

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The title compound is almost planar. In the crystal, weak C—H⋯O and C—H⋯N inter­actions connect the mol­ecules into ribbons propagating parallel to the a-axis direction.
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