issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

June 2016 issue

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Cover illustration: Although solving crystal structures from powder diffraction data has become a routine method, examples of published structures are still outnumbered by those based on single-crystal data. A second modification of sodium dihydrogen citrate, Na+·H2C6H5O7-, was solved and refined from laboratory X-ray powder data from a commercial sample. Whereas in the known polymorph octahedral [NaO6] groups form edge-sharing pairs bridged by two hydroxy groups, in the new polymorph, [NaO7] polyhedra are fused by edge-sharing into chains. Another difference is that the central carboxylate group is deprotonated in the known polymorph while one of the terminal carboxyl groups is deprotonated in the new polymorph. The experimentally determinded structure of the new polymorph was optimized using density functional techniques. See: Rammohan & Kaduk [Acta Cryst. (2016). E72, 854-857].

research communications


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A salt formed from 4-methyl­imidazole and picric acid was obtained in methanol solution. A three-dimensional hydrogen-bonded network is observed which can be topologically simplified into a uninodal 5-connected {42.85} net.

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The crystal structure of the title salt consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N—H⋯O and asymmetric bifurcated N—H⋯(O,O) hydrogen bonds, generating a three-dimensional network. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H⋯O/O⋯H and H⋯H contacts.

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The first cobalt-containing inverse crown ether, [Co2Na22-N(SiMe3)2}4](μ4-O), features a central μ4-oxido ligand. Weak inter­molecular Na⋯H3C—Si inter­actions form an infinite chain extending along [010] in the crystal.

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The dinuclear title mol­ecular complex is centrosymmetric, with the VIV atom in a distorted square-pyramidal coordination environment.

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In the title compound, the two aryl rings are oriented gauche to one another, around the sulfonate S—O bond, with a dihedral angle of 72.40 (7)°. In the crystal, mol­ecules are linked via C—Cl⋯π inter­actions, forming ribbons along the a-axis direction.

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The crystal structure of anhydrous tris­odium citrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The five-, six-, and five-coordinate Na polyhedra share edges and corners to form a three-dimensional framework.

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In the title N-tosyl­acryl­amide compounds, (I) and (II), the conformation about the C=C bond is E. In (I), the furan, phenyl and 4-methyl­benzene rings are inclined to the acryl­amide mean plane [–NH—C(= O)—C=C–] by 26.47 (11), 69.01 (8) and 82.49 (9)°, respectively. In (II), the phenyl, and 3-methyl and 4-methyl­benzene rings are inclined to the acryl­amide mean plane by 11.61 (10), 78.44 (10) and 78.24 (10)°, respectively. In the crystals of both compounds, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with R_{2}^{2}(8) ring motifs.

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The complex [tris­(pyridin-2-ylmeth­yl)amine]­copper(II) bromide adopts a trigonal–bipyramidal coordination geometry about the CuII ion. The outer sphere bromine counter-ions are severely disordered.

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The supra­molecular architecture in a co-crystal of N(7)—H tautomeric form of N6-benzoyl­adenine-adipic acid (1/0.5) is reported. The typical C=O⋯π and C—H⋯π inter­actions are also present in this structure.

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The pyran and cyclo­hexene rings of the title compound adopt flattened-boat and envelope conformations, respectively. In the crystal, zigzag supra­molecular chains are formed via aryl-CHO(meth­oxy) inter­actions.

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The crystal structure of 1,3-bis­(1H-benzotriazol-1-ylmeth­yl)benzene shows an inter­esting three-dimensional assembly influenced by its non-planar mol­ecular conformation.

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The crystal structures of three N-[2-(tri­fluoro­meth­yl)phen­yl]benzamides are reported. The 3-fluoro­benzamide crystallized with two independent mol­ecules in the asymmetric unit; the dihedral angles between the two benzene rings are 43.94 (8) and 55.66 (7)°. In the 3-bromo­benzamide and the 3-iodo­benzamide, this dihedral angle is much smaller, viz. 10.40 (12) and 12.5 (2)°, respectively.


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The crystal structure of a product of the Petrenko–Kritchenko condensation of N-propyl­piperidone with 1,5-bis­(2-formyl­phen­oxy)-3-oxa­pentane and ammonium acetate was studied by X-ray diffraction

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This alluaudite-type structure is constituted of infinite layers formed by links between M2O10 (M = Cr1/Na1) dimers and MoO4 tetra­hedra. The Na+ and Cr3+ cations are located in the same genel site with, respectively, 0.25 and 0.75 occupancies. The layers are related by sharing corners with MoO4 tetra­hedra, resulting an in open three-dimensional framework with hexa­gonal-form cavities occupied by Na+ cations.

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The IrIII atom in the title mol­ecule adopts a distorted octa­hedral coordination sphere, being C,N-chelated by two 2-(pyridin-2-yl)phenyl ligands and N,O-chelated by one ancillary 2-[(phenyl­imino)­meth­yl]phenolate ligand. The crystal packing is stabilized by inter­molecular C—H⋯π inter­actions and π–π inter­actions.

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In the title polyoxidometalate, the Wells–Dawson-type [P2W18O62]6− polyanion bridges two MnII octa­hedral complexes through terminal O atoms from the belts. The crystal components are connected through numerous weak C—H⋯O hydrogen bonds to construct a three-dimensional framework.

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LaBi1.859 (4)Ca0.141 (4)O0.859 (4)F0.141 (4)S2 crystallizes in the tetra­gonal space group P4/nmm. The structure exhibits disorder of the Ca2+ and Bi3+ cations, and the O2− and F anions. The structure is composed of a stacking of [(O,F)2La2] layers and double [(Bi,Ca)S2] layers. Magnetic property measurements indicate a very small magnetization at 300 K and the existence of weak ferromagnetism at 2 K.

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The title mol­ecule, featuring an intra­molecular O—H⋯O hydrogen bond, is non-planar as seen in the dihedral angle between the pyridyl rings of 7.45 (7)°. In the crystal, supra­molecular chains are formed via π(pyridin-2-yl)–π(pyridin-3-yl) inter­actions.

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The crystal structure of a second polymorph of sodium di­hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The powder pattern of a commercial sample did not match that corresponding to the known crystal structure (NAHCIT).

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The SnIV atom in the centrosymmetric anion of the title salt is coordinated in a distorted octa­hedral fashion by two O atoms of the bridging oxalate moiety, a C atom of the butyl chain and three Cl atoms. The bis­(2-methyl-1H-imidazol-3-ium) cation forms hydrogen bonds with Cl and oxalate O atoms yielding [001] chains.

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A 2:1 organic salt formed from pyrazole and picric acid was obtained from methanol solution. In the crystal, N—H⋯O hydrogen bonds give rise to a hydrogen-bonded chain along [100]. Adjacent [100] chains are linked by a weak C—H⋯O inter­action.

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The iron molybdate NaMgFe(MoO4)3 is isostructural with α-NaFe2(MoO4)3 and its structure is built up from [Mg,Fe]2O10 units of edge-sharing [Mg,Fe]O6 octa­hedra which are linked to each other through the common corners of [MoO4] tetra­hedra. The resulting anionic three-dimensional framework leads to the formation of channels along the [101] direction, where the Na+ cations are located.

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A new ferrocene complex, 16-ferrocenylmethyl-3β-hy­droxy­estra-1,3,5(10)-trien-17-one, has been synthesized and structurally characterized by single-crystal X-ray diffraction techniques. The ferrocenylmethyl group is positioned at the β face of the estrone moiety; as a result, a new stereogenic center is formed leading to an R stereochemical configuration. No head-to-tail hydrogen bonding is observed in the crystal packing, as is the case in estrone and other derivatives.

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The L-shaped cations in the title compound are related across a non-crystallographic centre of inversion and therefore, are kryptoracemic. Supra­molecular chains arise in the crystal packing as a result of O—H⋯O and N—H⋯N 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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