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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

July 2024 issue

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Cover illustration: The compound tricarbon­yl[η4-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-oneiron(0) tetra­fluoro­borate, synthesized during a Course-based Undergraduate Research Experience (CURE), crystallizes as a dichloromethane hemi-solvate. The crystal structure features an intricate 3D supramolecular network of hydrogen bonds, C—H⋯π and YX⋯π (Y = B, C; X = F, O) interactions that entrap the solvent molecules. See: Wong, Reinheimer, Nataro & Griffith [Acta Cryst. (2024). E80, 746–750].

research communications


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The crystal structures of 2-[1′-(carb­oxy­meth­yl)-4,4′-bi­pyridine-1,1′-diium-1-yl]acetate tetra­fluoro­borate, C14H13N2O4+·BF4 or (Hbcbpy)(BF4), and neutral 1,1′-bis­(carboxyl­atometh­yl)-4,4′-bi­pyridine-1,1′-diium (bcbpy), C14H20N2O8, are reported.

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3-Phenyl-2-(thio­phen-3-yl)-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one (C17H12N2OS2, 1) and 2-(1H-indol-3-yl)-3-phenyl-2,3-di­hydro-4H-pyrido[3,2-e][1,3]thia­zin-4-one 0.438-hydrate (C21H15N3OS·0.438H2O, 2) crystallize in space groups P21/n and C2/c, respectively. The asymmetric unit in each case is comprised of two parent mol­ecules, albeit of mixed chirality in the case of 1 and of similar chirality in 2 with the enanti­omers occupying the neighboring asymmetric units. Structure 2 also has water mol­ecules (partial occupancies) that form continous channels along the b-axis direction.

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The crystal structures of the title compounds, which arose from the same reaction, consist of discrete complexes in which the cobalt cations are either in a CoN2O3 trigonal–bipyramidal or a CoN2O4 octa­hedral coordination.

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The title salt features N—H⋯Cl and C—H⋯Cl cation-to-anion hydrogen bonds and complementary anion-to-cation Cl⋯π inter­actions.

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The synthesis, crystal structure and a Hirshfeld surface analysis of tris­{N,N-diethyl-N′-[(4-nitro­phen­yl)(oxo)meth­yl]carbamimido­thio­ato}cobalt(III) are described.

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In the title compound, mol­ecules are connected by Hg⋯O inter­actions. The 1:1 complexes pack in zigzag chains where they stack via two alternating stacking patterns, TPPM(cyclic trimeric perfluoro-o-phenyl­enemercury)–TPPM, and FLA(flavone)–FLA. The shortened F⋯F, CH⋯F and CH⋯π contacts consolidate the crystal structure.

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The cystallization and capture of hexa­chloro­thallium within the phospho­tunsgate and caesium chloride matrix is described.

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The zwitterionic, isomeric, title compounds, Gly-Met and Met-Gly are me­thio­nine-containing dipeptides, which show very different conformations in the solid state.

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In the four main structures, the anions and cations are connected by aurophilic contacts, hydrogen bonds C—H⋯halogen and (in two cases) C—H⋯Au contacts. In the by-product without pyridinic N coordination a N—H⋯N bond dominates the packing pattern supported by Br⋯Br, H⋯Br, and Au⋯Br contacts.

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This study describes the synthesis, characterization, and Hirshfeld surface analysis of a small organic ammonium bromide salt. The analysis reveals a torsion angle of −64.8 (2)° between the ammonium group and the bromine substituent.

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The title complex possesses pseudo-octa­hedral geometry where one face of the octa­hedron is occupied by three carbonyl ligands and the other face is occupied by one sp2 nitro­gen atom of the sulfonamide group and two sp3 nitro­gen atoms of the dien backbone.

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The crystal structure of tricarbon­yl[η4-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one]iron(0) tetra­fluoro­borate is described. The two independent tricarbon­yl[η4-6-exo-(tri­phenyl­phosphino)cyclo­hepta-2,4-dien-1-one] iron(0) cations and their corresponding anions form dimers, which constitute the asymmetric unit of the structure within the (100) plane.

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The title compound contains infinite linear zigzag vanadate (V2O6)2−chains, constructed from corner-sharing VO4 tetra­hedra, running parallel to the a axis.

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The title compound, C8H11PS, which melts below room temperature, was crystallized at low temperature. The P—S bond length is 1.9623 (5) Å and the major contributors to the Hirshfeld surface are H⋯H, S⋯H/H⋯S and C⋯H/H⋯C contacts.

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The crystal structure of the mol­ecular complex between 2-(allyl­thio)­pyridine and 1,2,4,5-tetra­fluoro-3,6-di­iodo­benzene, which exhibits an N⋯I halogen bond, has been determined at 100 K.

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The crystal structure of 1,2,3,4-tetra­hydro­isoquinolin-2-ium (2S,3S)-3-carb­oxy-2,3- di­hydroxy­propano­ate monohydrate (ortho­rhom­bic crystal system, space group P212121, Z = 4) features an intricate two-dimensional hydrogen-bond network.

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In the title compound, the dihedral angle between the coumarin ring system and the penta­noate ring is 36.26 (8)°. A short intra­molecular C—H⋯O contact is observed.

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In the crystal structure of the title compound, Ni(NCS)2(C6H7N)2 (C6H7N = 4-methyl­pyridine), the NiII cations are in an octa­hedral coordination and are linked by pairs of anionic ligands into corrugated chains in which the cations show alternating all-trans and ciscistrans coordination geometries. Upon heating, the title compound transforms into Ni(NCS)2(C6H7N), which is isotypic to its Cd analog as proven by a Rietveld refinement.

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In the crystal, mol­ecules are linked by inter­molecular N—H⋯O, C—H⋯O, C—H⋯F and C—H⋯Br hydrogen bonds, forming a three-dimensional network. In addition, C—H⋯π inter­actions connect mol­ecules into ribbons along the b-axis direction, consolidating the mol­ecular packing.

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In the title mol­ecule, the pyrazolo­pyrimidine moiety is planar with the methyl­sulfanyl substituent lying essentially in the same plane, whereas the benzyl group is rotated well out of this plane giving the mol­ecule an approximate L shape.

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A reaction between cucurbit[6]uril (CB6) with an excess of Pr(NO3)3·6H2O lead to the isolation of new mononuclear complex [Pr(CB6)(NO3)(H2O)5](NO3)2·9.56H2O (1), which crystallizes in the P21/n space group. The asymmetric unit of 1 contains two crystallographically independent [Pr(CB6)(NO3)(H2O)5]2+ complex cations, four nitrate counter-anions for charge balance and 19.12 inter­stitial water mol­ecules. The coordination environments of the PrIII ions in 1 are formed by two carbonyl O atoms from bidentate cucurbit[6]uril units, two oxygen atoms from the bidentate nitrate anion and five water mol­ecules.

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The two MnII atoms in the complex display a different coordination number, viz. five with a distorted trigonal–bipyramidal Cl3N2 and six with a distorted octa­hedral Cl3N2O coordination set.

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Despite the facile inter­conversion of its conformers in solution, 4-benzyl-1H-pyrazole adopts a chiral crystal structure (space group P21). Its 3,5-di­amino derivative, however, crystallizes in the centrosymmetric space group P21/c. In both crystal structures, the aromatic moieties are organized in alternating bilayers in which they stack in parallel columns in two orthogonal directions, and the pyrazole units form catemer motifs by N—H⋯N and N—H⋯π hydrogen bonding, respectively.

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Accessible from basic aqueous solutions, a new monoclinic polymorph of the diuretic chloro­thia­zide is described.

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The crystal structures of two chromium(II) acetate complexes with N-heterocyclic carbene coligands were determined.

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.

Emerging Sources Citation Index

Acta E is included in the Emerging Sources Citation Index.

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