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ISSN: 2056-9890

May 2021 issue

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Cover illustration: Twinning in crystals occurs when different components are related by specific mathematical relationships. It affects the resulting diffraction pattern and needs to be taken into account to successfully obtain a good-quality structure solution and refinement. Tackling data from different types of twinned crystals can prove a non-trivial task, requiring a good knowledge of the topic and some field experience. By using three worked examples of differing complexity, the present paper offers practical tips and hints on how to solve the structure of crystals twinned by pseudo-merohedry, in which the relative volume fractions of individuals are close to equal. See: Parkin [Acta Cryst. (2021). E77, 452–465].

research communications


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Structure solution for pseudo-merohedric twins having roughly equal individual volume fractions are described in detail via worked examples of varying complexity.

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In the crystal structure, mol­ecule pairs generate rings with [R_{2}^{2}](8) motifs by dimeric C—H⋯O hydrogen bonds. These pairs of mol­ecules form mol­ecular layers parallel to the (100) plane by C—H⋯π and C—Br⋯π inter­actions. Inter­layer van der Waals inter­actions stabilize the mol­ecular packing.

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Three 2-substituted benzimidazole esters each exhibit different types of mol­ecular disorder and different patterns of supra­molecular assembly.

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The crystal structures of two triclinic polymorphs of a new tetra­kis-substituted pyrazine carb­oxy­lic acid, 3,3′,3′′,3′′′-[(pyrazine-2,3,5,6-tetra­yltetra­kis­(methyl­ene))tetra­kis­(sulfanedi­yl)]tetra­propionic acid, are reported, together with the crystal structures of two potassium-organic frameworks.

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The asymmetric unit of the title complex contains one independent neutral complex mol­ecule, which consists of one zinc(II) ion, one bidentate ligand, and two chlorido ligands. The ligand consists of two moieties: benzimidazole and aniline. The Zn(II) ion adopts a distorted tetra­hedral coordination geometry. A Hirshfeld surface analysis was performed to qu­antify the inter­molecular inter­actions and help understand the overall packing nature of the title compound.

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The title charge-neutral complex shows a cis-arrangement of the thio­cyanate anions, with a severely distorted coordination polyhedron. The one-dimensional supra­molecular architecture of the lattice is formed by weak C⋯C/S/N inter­actions and weak C—H⋯O/C/S/N hydrogen bonds.

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The crystal structure of lithium dipotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

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In three amides, each containing a N-(benzo[d]thia­zol­yl) substituent, different combinations of N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds and Br⋯Br inter­actions lead to supra­molecular assemblies in one, two and three dimensions.

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In the crystal of the title compound, the mol­ecules form dimers with centrosymmetric [R_{2}^{2}](12) motifs linked by pairwise N—H⋯N hydrogen bonds and C—H⋯N contacts connect these dimers into double layers.

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In the crystal structure of the title compound, inter­molecular N—H⋯N and C—H⋯N hydrogen bonds between the mol­ecules lead to sheets extending parallel to the (110) and ([\overline{1}]10) planes.

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The solid-state structure of the synthetic psychedelic 5-MeO-DPT is reported in its freebase form and as its fumarate salt.

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The cyclo­hexene ring of the tetra­hydro­iso­quinoline unit is non-planar. The two 4-chloro­phenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side. An intra­molecular O—H⋯O hydrogen bond fixes the rotational orientation of the acetyl group. In the crystal, N—H⋯O hydrogen bonds form chains of mol­ecules extending along the c-axis direction. Inversion-related chains pack to form layers parallel to the bc plane.

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The title mol­ecule comprises a fused tricyclic system containing two five-membered rings (cyclo­pentane and tetra­hydro­furan) and one six-membered ring (tetra­hydro­pyridinone). In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds and C—H⋯π, C—Br⋯π and C⋯O inter­actions into double layers.

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The title compound contains a ketenyl­idene bridge that caps a tri-gold cluster. This is the first reported tri-gold ketenyl­idene with atomic distances indicative of bonding inter­action between the gold atoms.

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In this paper, we report on the chiral crystallization of achiral mol­ecules.

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The title compounds differ in the orientations of the phenyl (in 3a) or pyridyl (in 3b) groups. Classical hydrogen bonds involving the amino group lead to one- or two-dimensional packing patterns, respectively.

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In the title salt, C20H42N42+·2ClO4, the macrocyclic dication lies about an inversion center. In the crystal, the organic dication and perchlorate anions are linked through N—H⋯O, C—H⋯O and N—H⋯N hydrogen bonds, forming a three-dimensional network.

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The crystal structure of Zn2(HTeO3)(AsO4) consists of 2[ZnO3/2(OH)1/2O1/1] layers extending parallel to (001) that are linked by [TeIVO3OH] and oxidoarsenate(V) groups.

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The title mol­ecule adopts an L-shaped conformation with a straight alkyl group. In the crystal, N—H⋯O hydrogen bonds form inversion dimers, which are connected into chains extending along the b-axis direction.

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The asymmetric unit of the title compound contains one mol­ecule and the mol­ecule adopts a Z configuration about the C=C bond. The crystal structure features C—H⋯O and C—H⋯N hydrogen bonds together with C—H⋯π contacts and π–π stacking inter­actions. The crystal packing was further investigated by Hirshfeld surface analysis and the included surface areas from the title compound and an isomeric form were also investigated.

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In the title complex, [Cu(C22H44N4)(H2O)2]Cl2·4H2O, the complex cation lies about an inversion center. The macrocyclic ring adopts a stable trans-III conformation. In the crystal, O—H⋯Cl, N—H⋯Cl and O—H⋯O hydrogen bonds connect the chloride anions, complex cation and water mol­ecules, forming a three-dimensional network.

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The title charge-neutral complex shows a cis-arrangement of the thio­cyanate anions, with a severely distorted coordination octa­hedron. The three-dimensional supra­molecular architecture of the lattice is formed by weak C—H⋯C/S/N hydrogen bonds.

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The asymmetric unit of the title mononuclear ten-coordinated samarium chiral Schiff base complex prepared from o-vanillin, (1S,2S)-(−)-1,2-di­phenyl­ethyl­enedi­amine and samarium nitrate hexa­hydrate contains two crystallographically independent mol­ecules.

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The title compound fac-[Mo(CO)3(DMSO)3] was synthesized and crystallized as an alternative starting material for the more frequently used fac-[Mo(CH3CN)3(CO)3]. The DMSO complex was first reported in 1959 and apparently never mentioned again afterwards. Its crystal structure remained unknown to date. The observed metrical parameters of the now presented structural X-ray diffraction analysis are correlated to FT–IR data and compared to related complexes. Packing patterns and inter­molecular non-classical hydrogen-bonding inter­actions are discussed.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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Acta E is included in the Emerging Sources Citation Index.

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