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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

September 2016 issue

Highlighted illustration

Cover illustration: The compound [Co(C10H15)(C2H4)2] or Cp*Co(CH2CH2)2, where Cp* is pentamethylcyclopentadienyl, is an important precursor for the generation of fragments used in C-H bond activation, cyclotrimerization ofalkynes or in C-S activation. Although all atoms of the molecule are located on general positions, the complex essentially has point group symmetry C2v, in agreement with solution 1H NMR data. The Co-C(olefin) bonds have an average length of 2.022 (2) Å, while the C-C(Cp*) bonds are longer [average 2.103 (19) Å]. See: Ramful, Robertson & Ylijoki [Acta Cryst. (2016). E72, 1301-1304].

research communications


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Two ytterbium(III) complexes comprising alkynylamidinate ligands, Cp2Yb[(iPr2N)2C—C≡C—c-C3H5] (1) and Yb[(CyN)2C—C≡C—Ph]3 (Cy = cyclo­hex­yl) (2) have been synthesized and structurally characterized. Both complexes are monomers without any coordinated solvent in the solid state.

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A distorted octa­hedral NS5 donor set is found in the binuclear title mol­ecule which features an unprecedented [Cd(di­thio­carbamate)2]2 core. Mol­ecules are connected into a three-dimensional architecture by O—H⋯O,N hydrogen bonding.

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In the title compound the seven-membered ring adopts a conformation such that the three atoms not involved in the aromatic plane lie on the same side of that plane. One hydrazinic H atom forms an intra­molecular hydrogen bond to the O atom; the other forms a classical inter­molecular hydrogen bond N—H⋯O, which combines with a `weak' Har⋯O inter­action to build up double layers of mol­ecules parallel to the bc plane.

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The packing of the title compound is built up by columns of π–π stacking quinoline derivatives running along the c axis, which are inter­connected by [Ni(H2O)6]2+ complex cations through hydrogen bonding.

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In the title hydrated salt, which was obtained from the hydro­thermal reaction between between potassium 1,1,3,3-tetra­cyano-2-eth­oxy­propenide and 4,4′-bi­pyridine in the presence of iron(II) sulfate hepta­hydrate, the ionic components are linked into a three-dimensional network by C—H⋯N hydrogen bonds.

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The title 8-hy­droxy­quinoline derivative has an E conformation about the C=C bond, and the quinoline ring system and the benzene ring are inclined to one another by 29.22 (7)°.

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Black granular single crystals of monotitanium dibismuth, TiBi2, were synthesized by slow cooling of a mixture of Bi and Ti from 693 K. The title compound is isostructural with CuMg2 (ortho­rhom­bic Fddd symmetry). Ti atoms are in the square anti­prisms of Bi atoms. The network of one type of Bi atom spirals along the a-axis direction while honeycomb layers of the other type of Bi atom spreading inn the ab plane inter­lace one another.

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In the title compound, the mean plane through pyrrolidine ring is approximately orthogonal to the mean plane of the cyclo­pentane ring, making a dihedral angle of 88.78 (10)°. An intra­molecular N—H⋯N inter­action is observed. The crystal packing features C—H⋯O hydrogen bonds.

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The orthophosphate CaZn2Fe(PO4)3 crystallizes in the monoclinic system. The structure of this phosphate is built up from edge-sharing [ZnO5] polyhedra linked together by FeO6 octa­hedra and PO4 tetra­hedra.

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In the crystal structure of the title compound, the CoII cations are coordinated by two terminal N-bonded thio­cyanate anions, three isonicotinamide ligands and one water mol­ecule into discrete octa­hedral complexes that are connected by classical and non-classical hydrogen bonding into a three-dimensional network.

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4-[4-(Eth­oxy­carbon­yl)piperazin-1-yl]benzoic acid (EPBA) is the product of a reaction between ethyl 1-piperazine­carboxyl­ate and 4-fluoro­benzoic acid. The conformation of the two independent mol­ecules (A and B) in the asymmetric unit is similar. The piperazine ring adopts a chair conformation in both mol­ecules. The dihedral angles formed by the four approximately planar C atoms of the piperazine ring and the benzene ring is 30.8 (5)° in mol­ecule A and 30.6 (5)% in mol­ecule B.

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A combination of N—H⋯O and C—H⋯O hydrogen bonds together with C—Cl⋯π(arene) and C—I⋯π(arene) inter­actions links the mol­ecules of 2-(4-chloro­phen­yl)-N-(2-iodo­phen­yl)acetamide into twofold inter­woven sheets, and the mol­ecules of 2-(4-chloro­phen­yl)-N-(pyrazin-2-yl)acetamide are linked into complex sheets built solely from hydrogen bonds.

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The compound [ReCl(pyAm)(CO)3], where pyAm is 1-[(pyridin-2-yl­methyl­idene)amino]­adamantane, comprises an ReI atom with an octa­hedral C3ClN2 coordination set.

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The redetermination of metarossite, CaV5+2O6·2H2O, based on modern single-crystal diffraction data confirms the previous study based on precession photographs, however, with the H atoms located and all atoms refined with anisotropic displacement parameters.

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Two polymorphs of the title compound, C10H9BO2, were prepared by recystallization from different solvents at room temperature. Both forms demonstrate nearly identical mol­ecular structures with all naphthalene group atoms located in one plane and all boronic acid atoms in another. In each extended structure, mol­ecules form dimers, connected via two O—H⋯O hydrogen bonds. The dimers are connected by further O—H⋯O hydrogen bonds, forming layered networks. The resulting layers are practically identical in both forms but are shifted along the [010] axis in the two forms, resulting in a slightly more effective packing for the monoclinic structure compared to the ortho­rhom­bic form.

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The cation and anion of the title salt are linked by an O—H⋯N hydrogen bond and a C—H⋯O inter­action, resulting in a high viscosity and a crystallization temperature slightly lower than ambient temperature.

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In the title organic–inorganic salt, [CrCl2(tn)2]2[Cr2O7] (tn is propane-1,3-di­amine), the CrIII ions are coordinated by four N atoms from two tn ligands and two chloride ions in a trans geometry, displaying a distorted octa­hedral arrangement. The crystal packing is stabilized by N—H⋯Cl and N—H⋯O hydrogen bonds.

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The reaction of cadmium dichloride with the ligand 5,6-bis­(pyridin-2-yl)pyrazine-2,3-di­carb­oxy­lic acid leads to the formation of a two-dimensional coordination polymer.

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In the title compound, the Co—C(olefin) bonds have an average length of 2.022 (2) Å, while the Co—C(penta­dien­yl) bonds average 2.103 (19) Å. The olefin C=C bonds are 1.410 (1) Å. In the crystal, mol­ecules are linked into chains by weak C—H⋯π inter­actions.

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The crystal structure of mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)iridium(III) is reported and compared with a different form of the complex previously reported. It is also compared with other mer-tri­chlorido­tris­(tetra­hydro­thio­phene-κS)metal(III) complexes of molybdenum, ruthenium and rhodium.

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The title compounds, 6-(p-tol­yl)benzo[b]naphtho­[2,3-d]thio­phene and 7-phenyl­anthra[2,3-b]benzo[d]thio­phene, are benzo­thio­phene derivatives in which the benzo­thio­phene moiety is fused with a naphthalene ring system in the former and with an anthracene ring system in the latter. In the former, the 4-methyl­benzene ring substituent makes a dihedral angle of 71.40 (9)° with the mean plane of the naphthalene ring system, while the phenyl ring substituent in the latter makes a dihedral angle of 67.08 (12)° with the mean plane of the anthracene ring system.

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The structure of BaMnB2O5 is characterized by infinite sheets of B2O5 units and Mn2O8 dimers of edge-sharing MnO5 square pyramids while Ba2+ cations inter­leave successive sheets.


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In the title mol­ecular salt, C13H14N3S+·HSO4·H2O, the protonation of the azomethine N atom in sulfuric acid medium involves the formation of a bis­ulfate anion. The mol­ecular structure of the cation is obtained from the thiol tautomer of thio­semicarbazone wherein the naphthalene moiety and the conjugation of the bonds contribute to the planarity of the mol­ecular skeleton.

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A solvated palladium(II) complex bearing a planar chiral ferrocenyl pyrrolo­imidazolyl­idene (NHC) ligand, synthesized by oxidative addition of a chloro­imidazolium salt to Pd(PPh3)4, features a pendant thio­ether group that is not involved in coordination to Pd.

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The title hydrate crystallizes with two formula units in the asymmetric unit (Z′ = 2). The organic mol­ecules form a dimer, linked by a pair of N—H⋯O hydrogen bonds. Further hydrogen bonding together with weak C—H⋯π and π–π inter­actions further consolidates the packing, generating a three-dimensional network.

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The mol­ecules of C15H14N2O3 are slightly twisted. N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds play an important role in the crystal packing, resulting in the formation of mol­ecular sheets parallel to the bc plane.


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Energy computations on the title salt show a clear preference for solvated structures, which correlates with the most effective formation of hydrogen bonds.

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The asymmetric unit comprises one 1,3-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benz­yl)-1,3-diazinan-5-ol mol­ecule and one water mol­ecule. The two mol­ecular components are held together through an O—H⋯O hydrogen bond.

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The title hydrated salt, C10H12N3O3S+·Cl·H2O, forms centrosymmetric R_{2}^{2}(20) dimers through inter­molecular C—H⋯O hydrogen bonds. These dimers are stacked via N—H⋯O and O—H⋯Cl hydrogen bonds involving the water mol­ecules and chloride anions. Offset π–π inter­actions are also present.

addenda and errata



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.

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

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