issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

March 2016 issue

Highlighted illustration

Cover illustration: In recent years, `Li-stuffed' garnets have gained considerable interest as promising electrolyte materials for all-solid-state Li-ion batteries because of an increased Li-ion mobility. Gallium-substituted lithium lanthanum zirconate (Ga-LLZO), Li6.43Ga0.52La2.67Zr2O12, is such an `Li-stuffed' garnet, with gallium atoms found both on two lithium sites and on the lanthanum position. In contrast to the space group type Ia\overline{3}d typically observed for these structures, in the structure of Ga-LLZO a reduction of the symmetry to space group type I\overline{4}3d is observed. See: Robben, Merzlyakova, Heitjans & Gesing [Acta Cryst. (2016). E72, 287-289].

research communications


link to html
The crystal structure of the title salt hydrate contains discrete DABCOH+ cations (DABCO = 1,4-di­aza­bicyclo­[2.2.2]octa­ne), thio­sulfate anions and lattice water mol­ecules. The three mol­ecular components are held together through hydrogen bonds.

link to html
In the adduct resulting from the reaction of 2,3-diphenyl-3,4,5,6-tetra­hydro-2H-1,3-thia­zin-4-one with tri­phenyl­tin chloride, the three rings of the tri­phenyl­tin group are involved in intra­molecular inter­actions of different types, and all the phenyl rings participate in inter­molecular π–π inter­actions.

link to html
The CrIII ion in the title complex is coordinated by two 2,2′-bi­pyridine ligands, one water mol­ecule and a chloride in a cis geometry, displaying an overall distorted octa­hedral environment. The slightly distorted tetra­hedral [ZnCl4]2− anion is connected to the cation through O—H⋯Cl hydrogen bonds.

link to html
The title compound crystallizes as a 1:1 ethanol solvate, with the pyrazole ring almost normal to both of the indol-2-one ring and indole rings. In the crystal, mol­ecules are linked by pairs of N—H⋯O and O—H⋯O hydrogen bonds, forming an inversion mol­ecule–solvate dimer with an R_{4}^{4}(12) ring motif.

link to html
Gallium-substituted lithium lanthanum zirconate (LLZO; Li6.62La2.65Ga0.49Zr2O12) belongs to the family of garnets and shows a reduction of the symmetry to space group I\overline{4}3d compared to Ia\overline{3}d typically observed for these structures.

link to html
The title compound crystallizes with four independent mol­ecules in the asymmetric unit, which have very comparable geometries. In the crystal, mol­ecules are connected in pairs through N—H⋯S hydrogen bonds, forming dimers.

link to html
The crystal structure of brackebuschite, ideally Pb2Mn3+(VO4)2(OH), was redetermined based on single-crystal X-ray diffraction data of a natural sample from the type locality Sierra de Cordoba, Argentina. Improving on previous results, anisotropic displacement parameters for all non-H atoms were refined and the H atom located, obtaining a significant lowering of the reliability factors.

link to html
In the crystal, complementary N—H⋯O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H⋯N hydrogen bonds involving the lattice water mol­ecule.

link to html
One of the methyl groups and the 4-meth­oxy­phenyl substituent are in axial positions and the chloro­(4-meth­oxy­phen­yl)methyl substituent is in the equatorial position of the cyclo­hexane ring which adopts a chair conformation. The packing features inversion-symmetric dimeric units and strands along [100] and [010] established by weak C—H⋯O and C—H⋯Cl contacts.

link to html
The structure of the title compound is characterized by distorted face-sharing octa­hedra which are combined into infinite crankshaft-type bands running along the [100] direction.

link to html
Three of five 6-mercaptopurine derivatives are isomorphous and accordingly their mol­ecular and supra­molecular structures are similar. In the remaining two derivatives, the purine and exocyclic phenyl rings are essentially planar, but that in the case of the three isomorphous compounds, these rings are twisted.

link to html
The title compound, a nitro carbohydrate, consists of a substituted 2,2-di­methyl­tetra­hydro­furo[2,3-d][1,3]dioxolane skeleton. The furan­ose ring adopts a oT4 conformation.

link to html
The structure of the title compound exhibits a trigonal (P-3) symmetry, with a C3 axis through all three complex ions, resulting in an asymmetric unit that contains one third of the atoms present in the formula unit. Attempts to refine the solvent model were unsuccessful, indicating uninter­pretable disorder, which was handled using SQUEEZE.

link to html
The mol­ecular structure of the title compound, confirms the meso-(2R,6S) configuration. In the crystal, mol­ecules are linked by pairs of O—H⋯O=C hydrogen bonds, forming chains parallel to the c axis. Adjacent chains are linked by C=O⋯Br halogen bonds.

link to html
In the crystal of (MeS)C(O)NHC(O)NH2, the mol­ecules are connected via N—H⋯O hydrogen bonds, forming ribbon-like chains.

link to html
The title compound is an inter­mediate in the synthesis of linkers for coordination polymers. Centrosymmetric mol­ecules are packed along the a axis to form corrugated layers parallel to the ac plane.

link to html
The crystal structure of the organic–inorganic hybrid title salt is held together by N—H⋯Cl hydrogen bonds.

link to html
The absolute structure of the title compound was determined from the synthetic pathway and by resonant scattering. The compound is a new thia­zolidin-4-one derivative, prepared from (R)-thio­semicarbazone pulegone, and was isolated on crystallization from ethanol as the pure (3aS,6R)-diastereisomer.

link to html
The title mol­ecule consists of two Schiff base moieties, namely two S-benzyl-β-N-(2-hy­droxy­phenyl­ethyl­idene)di­thio­carbazate groups, connected through an S—S single bond. The two moieties are twisted with a dihedral angle of 87.88 (4)° between the S2C=N planes.

link to html
The structure determination of an oxyamine glycoside confirmed that it was obtained in the ring-closed β-pyran­ose configuration with a 4C1 conformation. The mol­ecules are bound by O—H⋯O(OH) hydrogen bonds, notably in a zigzag C(2) chain along the short b (screw) axis, supplemented with an R_{2}^{2}(12) OHO(carbon­yl) link along the a axis and other C(2) links.

link to html
In the title compound, intra­molecular hydrogen bonding between the hy­droxy and amino groups forms an S(7) graph-set motif. In the crystal, an inter­molecular O—H⋯O hydrogen bond connects mol­ecules into a dimer. The dimers are further linked into a sheet structure.

link to html
The crystal structure of ethyl 2-[2-(4-methyl­benzo­yl)-5-p-tolyl-1H-imidazol-1-yl]acetate is stabilized by inter­molecular C—H⋯N and C—H⋯O inter­actions.

link to html
Thio­phenes substituted in position 2 and 5 by chiral imine groups display non-crystallographic or crystallographic twofold symmetry.

link to html
The SnIV atom in the anion of the title compound is six-coordinated by two OH groups and four O atoms from two chelating oxalate ligands. Several N—H⋯O and O—H⋯O hydrogen bonds involving the stannate dianions, the cations and the water mol­ecules result into a three-dimensional network structure.

link to html
The ReI atom in the mol­ecule of the title compound has a distorted C4NO coordination sphere defined by three carbonyl ligands, one chelating quinaldate anion and one isocyanide ligand. As a result of the trans effect of the isocyanide derivative, one Re—CO bond is elongated.


link to html
The crystal structure of the title compound consists of CdII cations that are linked by thio­cyanato anions into chains which are further connected into layers by inter­molecular N—H⋯O and O—H⋯S hydrogen bonding via additional methanol mol­ecules.

link to html
The NiII ion atom is octa­hedrally coordinated in di­aqua­tris­(1-ethyl-1H-imidazole)­sulfato­nickel(II). There are three organic ligands, two water and the sulfate anion coordinated around the NiII centre. Two complex mol­ecules form an inversion dimer via two pairs of O—H⋯O hydrogen bonds between the coordinating sulfate anion and a water mol­ecule in the unit cell.

link to html
The title compound crystallized with two independent mol­ecules in the asymmetric unit. Each mol­ecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering.

link to html
The anhydrous morpholinium salts of 1,8-di­aza­bicyclo­[5.4.0]undec-7-ene (DBU) with 4-amino­benzoic acid, 3,5-di­nitro­benzoic acid and 3,5-di­nitro­salicylic acid, provide one example of a three-dimensional hydrogen-bonded network polymer and two of weakly inter-associated hydrogen-bonded cation–anion units.

link to html
In the title tris­piro compound, both the methyl-substituted pyrrolidine and dioxalane rings adopt a twist conformation. The cyclo­penta­none ring of the acenapthylen-1-one system adopts flattened envelope conformation, and the cyclo­hexa­none attached to the dioxalane ring adopts boat conformation. In the crystal, centrosymmetrically related mol­ecules are linked into dimers forming rings of R_{2}^{2}(10) graph-set motif, which are further connected into chains parallel to the b axis by C—H⋯O contacts forming rings of R_{2}^{2}(8) graph-set motif.

link to html
The 2:1 acid/di­amide co-crystal sees the components connected into three-mol­ecule aggregates via hy­droxy-O—H⋯N(pyrid­yl) hydrogen bonds. The aggregates are linked into a supra­molecular layer via amide-N—H⋯O(carbon­yl) and methyl­ene-C—H⋯O(amide) inter­actions. The three-dimensional packing is consolidated by π–π inter­actions involving all the aromatic residues.


link to html
The crystal structure of sodium dipotassium citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The Na and K cation coordination spheres share corners and edges to form a three-dimensional network.

link to html
In the crystal of the ortho­rhom­bic polymorph of compound (I), the mol­ecules are linked into chains by O—H⋯π inter­actions. In compound (II), carb­oxy­lic acid inversion dimers are observed; the dimers are linked into chains by C—H⋯O hydrogen bonds.

link to html
Four new platinum(II) complexes, [NEt4][PtBr3(L)], containing benzo­thia­zole ligands have been structurally characterized by single-crystal X-ray diffraction techniques. All complexes adopt the expected square-planar coordination geometry, and the benzo­thia­zole is engaged in bonding to the metal atom through the imine N atom (Pt—N).

link to html
The title complex consists of a ZnII atom coordinated by two Cl atoms and two dimethyl N-cyano­dithio­imino­carbonate ligands bonded through the terminal N atom in a distorted tetra­hedral manner. The complex mol­ecules inter­act through C—H⋯Cl and Cl⋯S inter­actions to give a layered structure in the crystal.

link to html
The reaction of 2-(2-oxo-2,3-di­hydro-1,3-benzo­thia­zol-3-yl)acetic acid (NBTA) and tri­ethano­lamine (TEA) with Co(NO3)2 results in the formation of the title complex. In the complex cation, the CoII ion is octa­hedrally coordinated by two N,O,O′-tridentate TEA mol­ecules with a facial distribution and the N atoms in a trans arrangement.

link to html
In the title compound, [CrCl2(C7H20N4)]ClO4, the CrIII ion is coordinated by four N atoms from the 1,4,8,11-tetra­aza­undecane ligand and two chloride ions in a trans geometry, displaying a distorted octa­hedral arrangement. The crystal packing is stabilized by N—HCl and N—H⋯O hydrogen bonds.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

Journal news

Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

ESCI

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds