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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

August 2016 issue

Highlighted illustration

Cover illustration: The complex crystal structure of anhydrous potassium citrate, with a simple formula of [K3(C6H5O7)], was solved from powder diffraction data and optimized with the aid of density functional theory to reveal the citrate tri-anion in a trans,trans-conformation and a three-dimensional network of edge- and corner-sharing KO6 and KO8 polyhedra. See: Rammohan & Kaduk [Acta Cryst. (2016). E72, 1159-1162].

research communications


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The crystal structure of the first trinuclear copper–pyrazolate (pz) complex with three different terminal ligands, including a strongly binding sulfate, is reported. The sulfate ion also acts as bridging ligand, leading to a dimeric structure, [Cu33-OH)(μ-4-Cl-pz)34-SO4)(DMF)(H2O)]2·4DMF·2H2O.

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A linear geometry defined by a P,S-donor set is observed in the title polymorph; an intra­molecular Au⋯O inter­action is noted. The packing is consolidated by C—H⋯O and C—H⋯π inter­actions to generate a three-dimensional network.

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Rubidium zinc iron(III) phosphate is isostructural to KCoAl(PO4)2. Its structure consists of a three-dimensional framework built up from corner-sharing PO4 and (Zn,Fe)O4 tetra­hedra. This mode of linkage forms tunnels parallel to the [100], [010] and [001] directions in which the Rb+ ions are located.

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The crystal structure of the title compound consists of discrete octa­hedral cobalt(II) complexes that are linked by a variety of hydrogen-bonding inter­actions into a three-dimensional network.

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The absolute structure for the title compound, which has five chiral centres has been determined in this analysis. The supra­molecular architecture comprises parallel zigzag chains formed through N—H⋯N and C—H⋯O hydrogen bonds, as well as intra­molecular C—H⋯O, C—H⋯N and C—H⋯π inter­actions.

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A distorted octa­hedral cis-N2S4 coordination geometry is found in the title solvated bimetallic complex. The packing features supra­molecular layers sustained by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonding.

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In the title copper(II) complex, the metal atom is coordinated by two N atoms and two O atoms from two bidentate (E)-1-[(2,4,6-tri­bromo­phen­yl)diazen­yl]naphthalen-2-ol ligands, forming a slightly distorted square-planar environment. In the isotypic nickel(II) and palladium(II) complexes, the metal atoms are located on centres of inversion, hence the metal coordination spheres have perfect square-planar geometries.

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In the crystal a combination of N—H⋯O and asymmetric bifurcated O—H⋯(N,O) hydrogen bonds link the mol­ecules into a three-dimensional network.

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A new variety of tetra­sodium copper(II) tris­[molybdate(VI)] is characterized by the presence of infinite layers of composition (Cu1/Na1)2Mo3O14 parallel to the (100) plane, which are linked by MoO4 tetra­hedra, forming a three-dimensional framework containing two types of hexa­gonal tunnels in which Na+ cations reside.

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The crystal structures of three closely related benzo­thia­zinone structures are reported. All three are conformationally similar having screw-boat puckering in the thia­zine ring and C—H⋯π-type inter­molecular inter­actions in the crystals.

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In the title mol­ecular salt 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate, N—H⋯(O,O) and O—H⋯O hydrogen bonds link the components into a bilayer-like assembly.

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The crystal structure of the six-coordinate, highly ruffled, ferric porphyrinate bis­(2-methyl­imidazole)[meso-tetra­kis­(p-tol­yl)porphyrinato]iron(III) perchlorate is reported.

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The 6-methyl-2-oxo-N-(quinolin-6-yl)-2H-chromene-3-carboxamide coumarin derivative displays intra­molecular N—H⋯O and weak C—H⋯O hydrogen bonds, which probably contribute to the approximate planarity of the mol­ecule [dihedral angle between the coumarin and quinoline ring systems = 6.08 (6)°]. The supra­molecular structures feature C—H⋯O hydrogen bonds and π–π inter­actions, as confirmed by Hirshfeld surface analyses.

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In both compounds, namely 2′-ferrocenyl-6′-methyl-6a'-nitro-6′,6a',6b',7′,9′,11a'-hexa­hydro-2H-spiro­[ace­naphthyl­ene-1,11′-chromeno[3′,4′:3,4]pyrrolo­[1,2-c]thia­zol]-2-one, (I), and 6′-(4-meth­oxy­phen­yl)-6a'-nitro-6′,6a',6b',7′,9′,11a'-hexa­hydro-2H-spiro­[ace­naphthyl­ene-1,11′-chromeno[3′,4′:3,4]pyrrolo­[1,2-c]thia­zol]-2-one, (II), an intra­molecular C—H⋯O hydrogen bond forms an S(7) ring motif. In (I), mol­ecules are linked via two different C—H⋯O hydrogen bonds, forming chains along [001] and [100]. In (II), they are linked through C—H⋯O hydrogen bonds, forming dimers with an R_{2}^{2}(10) ring motif while C—H⋯π inter­actions link the mol­ecules in a head-to-tail fashion, forming chains along the a-axis direction.

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Two distinct coordination geometries, each based on a C2S4 donor set, are found in the title compounds, being based on an octa­hedron in (C6H5)2Sn(S2CN(Me)CH2CH2OMe)2 and a skew trapezoidal bipyramid in (C6H5)2Sn[S2CN(CH2CH2OMe)2]2.

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A new layered tellurite has been synthesized, where the structural unit consists of [Cu2(TeO3)4]4− loop-branched chains of {Cu⋯Te⋯Cu⋯Te} squares, which are linked further into layers only through Y(O,H2O)8 polyhedra.

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The transition metal orthophosphate, SrCo2Fe(PO4)3, crystallizes in an alluaudite-type structure. The chains characterizing the alluaudite structure are built up from edge-sharing [CoO6] octa­hedra linked together by PO4 tetra­hedra.

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In the crystal of the title purine derivative, mol­ecules are linked by O—H⋯N, N—H⋯O and N—H⋯N hydrogen bonds, forming a three-dimensional framework.

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Cyclo­addition reaction between a menthone-based chiral nitrone and 2,5-di­hydro­furan under microwave activation affords a enanti­opure cyclo­adduct in good yields and with high stereoselectivity

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Mol­ecules of (2E)-1-(5-chloro­thio­phen-2-yl)-3-(2-methyl­phen­yl)-prop-2-en-1-one (I) are linked into simple hydrogen-bonded C(5) chains, while three distinct conformers of (2E)-1-(anthracen-9-yl)-3-[4-(propan-2-yl)phen­yl]prop-2-en-1-one (II) co-exist in the crystal but each conformer forms hydrogen-bonded C(8) chains, albeit of two different types.

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

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The title compound was synthesized by treating (1S,3R,8S,9R,10S)-2,2-di­chloro-3,7,7,10-tetra­methyl-9,10-ep­oxy­tri­cyclo­[6.4.0.01,3]dodecane with a concentrated solution of hydro­bromic acid. It is built up from three fused rings: a cyclo­heptane ring, a cyclo­hexyl ring bearing alkene and hy­droxy substituents, and a cyclo­propane ring bearing two chlorine atoms.

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The substitution of the aryl group at trans position with respect to the N atom in the imine part of 4,4-dihalogeno-1,1-aryl-2-aza­buta-1,3-dienes [Ar2C=N—C(H)=CX2] by a CN group allows to get an almost perfectly planar mol­ecule.

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In the title 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamides, both compounds have a folded conformation about the methyl­ene C atom of the thio­acetamide bridge, with the pyrimidine ring being inclined to the benzene ring by 56.18 (6) and 67.84 (6)°. In both mol­ecules, there is an intra­molecular N—H⋯N hydrogen bond stabilizing the folded conformation.

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The structure of the title compound is similar to that of the related complexes [Co(C12H8N4S)2(N3)2] and [Ni(C12H8N4S)2(N3)2] in which the azide ion is substituted by the thio­cyanate group. The CuN4S2 octa­hedron is more distorted than the CoN6 and NiN6 octa­hedra.

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The title compound, glycidamide, was synthesized via the reaction of acrylo­nitrile and hydrogen peroxide. Both enanti­omers occur as two crystallographically independent mol­ecules in the asymmetric unit. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds forming β-sheet structures. The β-sheets are linked by weaker C—H⋯O hydrogen bonds, forming a supra­molecular three-dimensional structure.

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The asymmetric unit of the title polymeric compound contains one CuII atom, one coordinating water mol­ecule, two 4-cyano­benzoate (CB) ligands and one coordinating N,N-di­ethyl­nicotinamide (DENA) mol­ecule. The DENA ligands bridge adjacent Cu2+ ions, forming polymeric coordination chains running along the b axis.

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The title compound, C11H6Cl2N2O2S, is a Schiff base that incorporates an N-bound 2,4-di­chloro­phenyl and a C-bound 5-nitro­thio­phene ring. The crystal structure features C—H⋯O hydrogen bonds and π–π stacking inter­actions. Geometric parameters from quantum-chemical calculations are in good agreement with experimental X-ray diffraction results.

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In the title complex, the CrIII ion is coordinated to two methyl­iminodi­acetate (mida) dianions acting as tridentate ligands through the N atom and two O atoms of each carboxyl­ate group, in a distorted octa­hedral geometry. The partial ammonium cation is linked to two O atoms of carboxyl­ate group from neighboring mida groups through N—H⋯O hydrogen-bonding inter­actions.

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The title mol­ecule, bergapten, a psoralen/furan­ocoumarin derivative, possesses photocarcinogenic and photomutagenic activity. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional framework.

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In the title salt, the1-hexyl-N,N-di­methyl­pyridinium cations possess an extended chain conformation, while the bis­(maleo­nitrile­dithiol­ato)nicklate(II) complex anion has a square-planar NiS4 geometry comprising four S-donor atoms from two bidentate chelate comprising maleo­nitrile­dithiol­ate ligands, with the Ni2+ cation lying on a crystallographic mirror plane. The crystal has a layered structure consisting of alternating cations and anions.

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The structures of two facially coordinated Group VII metal complexes, fac-[ReCl(6,6′-dihy­droxy-2,2′-bi­pyridine)(CO)3]·C4H8O and fac-[MnBr(6,6′-dihy­droxy-2,2′-bi­pyridine)(CO)3]·C4H8O, are reported. These complexes are relevant to catalysis for CO2 reduction.

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The crystal structures of two salts of unsymmetrical dimethyl hydrazine show different protonation patterns of the cation.

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We present the first single-crystal X-ray structure analysis of NbF4 and compare some structural details with those obtained from previous powder X-ray diffraction studies. NbF4 crystallizes in the SnF4 structure type.

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The title complexes are isotypic one-dimensional coordination polymers. The metal ions are bridged by binding to the N atoms of the two pyridine rings, and have an MN2Cl2 bisphenoidal coordination geometry. In the crystals of both compounds, the polymer chains are linked via pairs of C—H⋯Cl hydrogen bonds, forming corrugated slabs parallel to the ac plane.

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The title compound, 5-[(4-carb­oxy­benz­yl)­oxy]isophthalic acid (CIA), is non-planar with the two benzene rings being almost perpendicular to one another, making a 87.78 (7)°. In the crystal, mol­ecules are linked by three pairs of O—H⋯O hydrogen bonds, forming undulating sheets parallel to the bc plane and enclosing R_{2}^{2}(8) ring motifs.

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The title compound exists in the keto–amine tautomeric form. In the crystal, supra­molecular layers are formed by O—H⋯O hydrogen bonding.

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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