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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

February 2015 issue

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Cover illustration: Methohexital is a short-acting barbiturate derivative. The molecule contains two asymmetric centres and can exist as two diastereomeric enantiomer pairs. Its stereoisomerism is known to affect the anaesthetic activity and possible side effects of the drug. The present crystal structure determination revealed the (RbSh)/(SbRh) racemate. In the crystal, N-H...O=C hydrogen-bonded molecules are linked into an inversion dimer with an R22(8) motif. The packing features are different in comparison with the previously reported (SbRh) form. See: Gelbrich & Griesser [Acta Cryst. (2015). E71, 206-209].

research communications


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In the crystal of the title mol­ecular salt, the pyridinium cation and the 3-hy­droxy-2,4,6-tri­nitro­phenolate anion are linked through bifurcated N—H⋯(O,O) hydrogen bonds forming an R_{1}^{2}(6) ring motif. Impact, friction sensitivity tests and TGA/DTA studies on this compound imply that it is an insensitive high-energy-density material.

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In a new coumarin derivative obtained from the reaction of 3-acetyl-4-hy­droxy-2H-chromen-2-one with bromine in acetic acid, the hy­droxy group in involved in an intra­molecular O—H⋯O hydrogen bond. In the crystal, π–π inter­actions between the rings of the bicycle pack mol­ecules into stacks along the b axis.

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In the title copper(II) complex containing chloride and a derivative of 3-methyl-1-phenyl-4-hydrazopyrazolin-5-one, acting as a tridentate ligand, the CuII atom is in a slightly distorted square-planar coordination. Mol­ecules stack in columns along the c axis.

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The predominant inter­molecular inter­actions for triazole rings involve the acidic hydrogen in the third position as shown by the title compound, 2,6-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]pyridine, (I), and the salt 1,1′-[pyridine-2,6-diylbis(methyl­ene))bis­(4-methyl-1H-1,2,4-triazol-4 -ium] iodide triiodide, (II).

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In the title compound, the indole ring system makes the dihedral angles of 84.89 (7) and 57.32 (5)° with the phenyl rings. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds.

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The CuII ion in the title compound shows a slightly distorted octa­hedral coordination geometry with four N atoms of the aza­macrocyclic ligand and two perchlorate anions. In the crystal, mol­ecules are linked by N–H⋯O and C–H⋯O hydrogen bonds, forming a three-dimensional network.

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The mixed solvated salt 4-(2-chloro­dibenzo[b,f][1,4]oxazepin-11-yl)piperazin-1-ium acetate–acetic acid–cyclo­hexane (2/2/1), crystallizes with one mol­ecule of protonated amoxapine (AXPN), an acetate anion and a mol­ecule of acetic acid together with half a mol­ecule of cyclo­hexane. In the crystal, the various components are linked via N—H⋯O and O—H⋯O hydrogen bonds, forming a layered structure with the solvent mol­ecules occupying the spaces between the layers.

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2-Picolinoylhydrazone with a 2-quinolyl substituent on the imine-C atom coordinates in the neutral Z form to a RuII(bpy)2 fragment via the amide-O and imine-N atoms, affording a planar five-membered chelate ring, and its hydrazone N—H group forms an intra­molecular hydrogen bond with the uncoordinating quinoline-N atom.

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Two heterometallic deca­vanadate(V) hydrated salts with tetra­methyl­ammonium and [tris­(hy­droxy­meth­yl)meth­yl]ammonium counter-cations have been synthesized under mild reaction conditions in an aqueous medium. Both polyanions present two [Mn(OH2)5]2+ complex units bound to the deca­vanadate cluster through oxide bridges.

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In the title salt, (CyNH3)2[Sn(Ph2)(C2O4)2] (Cy is cyclo­hexyl and Ph is phen­yl), the SnPh2 moiety is chelated by two oxalate anions, leading to a cis arrangement within the distorted octa­hedral coordination sphere of the SnIV atom.

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In contrast to most other structures of transition metal orthophosphates with composition M3-xM'x(PO4)2·H2O, the three metallic sites in the structure of Mn2Zn(PO4)2·H2O show no statistical disorder.

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K2[H7CrIIIMo6O24]·8H2O contains a symmetric hydrogen bond in which the H atom does not lie on a crystallographic centre of symmetry. The structure has been redetermined in order to locate the position of the seventh H atom.

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The crystal packing of the compound is described by an inter­molecular arrangement with the mol­ecules as inter­laced layers in a zigzag fashion, denoting inter­acting self-complementary dimers mainly by the localization of weak hydrogen bonds in a head-to-tail arrangement.

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In the title compound, the chlorido­(5,10,15,20-tetra­phenyl­porphyrinato)manganese(III) complex and the hydrogen-bonded dimer of 2-amino­pyridine mol­ecules are linked together by weak N—H⋯Cl hydrogen bonds into chains along the a axis.

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Crotonaldehyde semicarbazone and crotonaldehyde thio­semicarbazone show the same E conformation around the imine C=N bond. Each mol­ecule has an intra­molecular N—H⋯N hydrogen bond, which generates an S(5) ring. Inter­molecular N—H⋯O hydrogen bonds in the semicarbazone link the mol­ecules into layers parallel to the bc plane, while weak inter­molecular N—H⋯S hydrogen bonds in the thio­semicarbazone link the mol­ecules into chains propagating in [110].

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The NiII ion in the title compound shows a slightly distorted octa­hedral coordination geometry with four N atoms of the aza­macrocylic ligand and two N atoms of the 5-methyl-1H-tetra­zolate ions. In the crystal, mol­ecules are connected by an N—H⋯N hydrogen bond, forming a supra­molecular sheet structure.

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In the title compound, the planes of the benzene and phenyl rings are inclined to the thio­phene ring by 35.2 (4) and 57.7 (3)°, respectively, while the planes of the two aryl rings are almost normal to one another, making a dihedral angle of 86.4 (6)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains propagating along the a-axis direction.

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The title compound was unwittingly obtained from the slow evaporation of a saturated solution of commercial benserazide hydro­chloride. The mol­ecule is composed of two planar 4-methyl­quinoline aromatic moieties, almost perpendicular to each other, bridged by an O atom. The supra­molecular organization consists of a π-bonded chain.

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The title compound consists of two planar halves. There is one half-mol­ecule in the asymmetric unit, the whole mol­ecule being generated by twofold rotation symmetry. The crystal structure has wide channels of 5–6 Å in diameter extending along the c-axis direction. The mol­ecules are associated into a three-dimensional network supported by some weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions.

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The two mol­ecules of 2-(2-amino­phen­yl)-1,3-benzoxazole in the asymmetric unit feature an intra­molecular N—H⋯N hydrogen bond, which closes an S(6) ring and therefore establishes a syn relationship for the N atoms. In the crystal, mol­ecules are linked by N—H⋯N hydrogen bonds, generating [100] chains containing alternating A and B mol­ecules.

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In the crystal of the title compound, mol­ecules are linked by pairs of N—H⋯Nnitrile hydrogen bonds, forming inversion dimers with an R_{2}^{2}(12) ring motif. The dimers are linked by C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.7211 (12) Å], forming a three-dimensional framework.

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The NiII atom in the title compound is in a distorted octa­hedral coordination geometry with two N atoms of the phenanthroline ligand, two O and one N atom of the 2-[(2-hy­droxy­benz­yl)amino]-4-methyl­penta­noic acid ligand and one water mol­ecule. In the crystal, the complex mol­ecules and solvate water mol­ecules are associated via O—H⋯O hydrogen bonds into a three-dimensional network.


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The CuII ion in the title compound shows a distorted octa­hedral coordination environment defined by four N atoms of the aza­macrocylic ligand in the equatorial plane and two O atoms of the isonicotinate ions in the axial sites. In the crystal, the mol­ecules are connected by hydrogen bonds and π–π inter­actions, forming rods parallel to [001].

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N—H⋯O=C bonded mol­ecules of the title compound are linked into a inversion dimer with an R_{2}^{2}(8) motif.

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In the title complex, the CrIII ion is coordinated by two nearly perpendicular pyridine-2,6-di­carboxyl­ate (pydc) dianions acting as tridentate ligands through the pyridine N atoms and two of the O atoms of each carboxyl­ate group, in a distorted octa­hedral geometry. The ammonium cation is linked to non-coordinating carbonyl O atoms from neighboring pydc groups through N—H⋯O hydrogen-bonding inter­actions.

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The title compounds are the product of a tandem `pincer' Diels–Alder reaction consisting of [2 + 2] cyclo­additions between benzo[c]furan and cyclo­penta­none. The mol­ecules are linked via weak C—H⋯O inter­molecular hydrogen bonds, which generate R_{2}^{2}(16) ring motifs in compound (I) and C(8) chains in compound (II). In both structures, the crystal packing also features C—H⋯π inter­actions.

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In the title salt, crystalline water mol­ecules serve as donors for the weak inter­molecular O—H⋯O and O—H⋯Br hydrogen bonds which link adjacent polymeric chains.

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In the nitrate salt of this AgI complex, the AgI atom is coordinated by two S atoms of thio­urea and two P atoms of tri­phenyl­phosphane in a distorted tetra­hedral geometry. In the crystal, the component ions are linked by C—H⋯O, C—H⋯S, N—H⋯O and N—H⋯S hydrogen bonds, generating (10-1) sheets.

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Bulky isopropyl substituents introduce steric hindrance within the mol­ecule. The organic cation and perchlorate anion are linked by N—H⋯O hydrogen bonding. In the crystal, mol­ecules form separated layers resulting in a low crystal density of 1.18 Mg m−1.

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The structures of two solvates (water and methanol) of the facial isomer of (Me3P)3RhCl3 are reported and compared with previously published facial (Me3P)3IrCl3 solvates with which they are isostructural and isomorphous.

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The title mol­ecular salt, obtained by the reaction of sulfamic acid with 2-amino-5-nitro­pyridine, is the result of a proton transfer from sulfamic acid to the N atom of the pyridine ring. In the crystal, the cations and anions are linked by a number of N—H⋯O and N—H⋯N hydrogen bonds, forming sheets lying parallel to (100).

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The crystal structure of tetra­wickmanite, a tetra­gonal hydroxide-perovskite mineral, has been determined for the first time by means of single-crystal X-ray diffraction. It is characterized by alternating corner-linked [Mn2+(OH)6] and [Sn4+(OH)6] octa­hedra whose sense of rotation varies along c, in contrast to its dimorph, the cubic wickmanite.

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In the crystal of the title compound, which crystallized with two independent mol­ecules (A and B) in the asymmetric unit, the A and B mol­ecules are linked via pairs of N—H⋯S hydrogen bonds, forming dimers with an R_{2}^{2}(8) ring motif. The dimers are linked via pairs of C—H⋯O hydrogen bonds and C—H⋯π inter­actions, forming ribbons propagating along [100].

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The title compound belongs to the large family of heterodinuclear phosphide-bridged complexes. The Fe—Pt bond is of 2.7738 (4) Å and there is an unprecedented arrangement of the silyl ligand in a trans-position with respect to the metal–metal vector in the family of phosphide-bridged iron–platinum heterobimetallics.

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The first ferrocenylcarbo­nitrile copper complex is reported. The structure consists of two CuI ions complexed by ferrocenediyl-1,1′-dicarbo­nitrile forming a paddle-wheel with two acetone mol­ecules, with one coordinating on top of one trigonal–planar-coordinated copper ion, and the other as a packing solvent.

data reports

metal-organic compounds




















organic compounds






Acta Cryst. (2015). E71, o74
doi: 10.1107/S205698901402725X