Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 2 (February 2014)


Special issue on Computational materials discovery

Guest Editor: Artem Oganov (Center for Materials by Design, State University of New York, USA)


[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: One of the main crystal structures of HfO2-SiO2 compounds discovered by USPEX. See Zeng et al. [Acta Cryst. (2014), C70, 76-84].

computational materials discovery


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Acta Cryst. (2014). C70, 76-84  [ doi:10.1107/S2053229613027861 ]

Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

Q. Zeng, A. R. Oganov, A. O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang and L. Cheng

Synopsis: In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results.

Online 9 January 2014


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Acta Cryst. (2014). C70, 85-103  [ doi:10.1107/S2053229613027551 ]

Computational materials discovery: the case of the W-B system

X.-Y. Cheng, X.-Q. Chen, D.-Z. Li and Y.-Y. Li

Synopsis: Parameter-free variable-compositional evolutionary algorithm searches, together with first-principles calculations, yield the prediction of new tungsten borides, as well as confirmation of a series of experimentally known borides.

Online 31 January 2014


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Acta Cryst. (2014). C70, 104-111  [ doi:10.1107/S2053229613028337 ]

Superconductivity of lithium-doped hydrogen under high pressure

Y. Xie, Q. Li, A. R. Oganov and H. Wang

Synopsis: Ab initio study of high-pressure electronic and superconductivity properties of lithium-doped hydrogen.

Online 31 January 2014


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Acta Cryst. (2014). C70, 112-117  [ doi:10.1107/S2053229613032324 ]

Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study

H.-D. Zhang, S.-K. Zheng, X.-L. Jin, S.-Q. Jiang, Z. He, B.-B. Liu and T. Cui

Synopsis: Three crystal structures of hydrazine under high pressure have been found, including the reported experimental phase. Pressure-induced hydrogen-bond symmetrization occurs at 235 GPa during the Cc[rightwards arrow]C2/c transition.

Online 31 January 2014


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Acta Cryst. (2014). C70, 118-122  [ doi:10.1107/S2053229613032336 ]

Manipulating topological phase transition by strain

J. Liu, Y. Xu, J. Wu, B.-L. Gu, S. B. Zhang and W. Duan

Synopsis: First-principles calculations show that strain-induced topological phase transition is a universal phenomenon in those narrow-gap semiconductors for which the valence band maximum (VBM) and conduction band minimum (CBM) have different parities.

Online 31 January 2014


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Acta Cryst. (2014). C70, 123-131  [ doi:10.1107/S2053229613027666 ]

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

H. J. Kulik, S. E. Wong, S. E. Baker, C. A. Valdez, J. H. Satcher, R. D. Aines and F. C. Lightstone

Synopsis: An approach to first-principles catalyst design is presented in which models are used to elucidate geometric-energetic-activity relationships. These design principles are then employed to search structural databases for matching candidate catalysts in the example CO2 hydration reaction.

Online 31 January 2014


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Acta Cryst. (2014). C70, 132-136  [ doi:10.1107/S2053229613026946 ]

1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from meta­dynamics

M. Salvalaglio, F. Giberti and M. Parrinello

Synopsis: Recent experimental evidence has shown that the nucleation of 1,3,5-tris(4-bromophenyl)benzene (3BrY) follows a two-step mechanism. In this work, the formation of clusters of 3BrY from homogeneous water and methanol solutions is simulated using metadynamics.

Online 31 January 2014


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Acta Cryst. (2014). C70, 137-159  [ doi:10.1107/S2053229613032312 ]

Investigation of real materials with strong electronic correlations by the LDA+DMFT method

V. I. Anisimov and A. V. Lukoyanov

Synopsis: A review of the LDA+DMFT method and examples of its applications to real materials with strong electronic correlations, including SrVO3, V2O3, LiV2O4, iron pnictide materials, metallic cerium, NiO and MnO.

Online 31 January 2014


inorganic compounds


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Acta Cryst. (2014). C70, 160-164  [ doi:10.1107/S2053229614000679 ]

KNi0.93FeII0.07FeIII(PO4)2: a new type of structure for a compound of composition MIMIIMIII(PO4)2

N. Yu. Strutynska, I. V. Zatovsky, V. N. Baumer, I. V. Ogorodnyk and N. S. Slobodyanik

Synopsis: For KNi0.93FeII0.07FeIII(PO4)2, the partial substitution of Ni by Fe to give a mixed Ni/Fe site is accompanied by the redistribution of K between its original site and a newly populated position.

Formula: KNi0.93Fe1.07(PO4)2

Online 31 January 2014


metal-organic compounds


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Acta Cryst. (2014). C70, 165-168  [ doi:10.1107/S2053229614000084 ]

Bis{2-[(3,5-diphenyl-1H-pyrrol-2-yl­idene-[kappa]N)amino]-3,5-di­phenyl­pyrrol-1-ido-[kappa]N}palladium(II): a homoleptic four-coordinate tetra­phenyl­aza­di­pyrromethene complex of palladium

R. C. Jones, H. Müller-Bunz, P. Evans and D. F. O'Shea

Synopsis: The synthesis and single-crystal X-ray structural determination of a homoleptic four-coordinate tetra­phenyl­aza­dipyrromethene complex of palladium are described.

Formula: [Pd(C32H22N3)2]

Online 9 January 2014


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Acta Cryst. (2014). C70, 169-172  [ doi:10.1107/S2053229613034207 ]

Two novel tri­methyl­sulfonium salts with polymeric {[SbCl4]-}n or {[CdCl3]-}n anions

M.-L. Liu and L.-H. Kong

Synopsis: In two organic-inorganic hybrid salts consisting of tri­methyl­sulfonium cations and polymeric {[SbCl4]-}n or {[CdCl3]-}n anions, the central metal atoms are coordinated by six Cl atoms, forming an anionic {[SbCl4]-}n three-dimensional framework or anionic {[CdCl3]-}n one-dimensional chains.

Formula: (C3H9S)[SbCl4] and (C3H9S)[CdCl3]

Online 9 January 2014


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Acta Cryst. (2014). C70, 173-177  [ doi:10.1107/S2053229613034840 ]

Anion...[pi] inter­actions in copper(I) chloride and bromide coordination polymers bearing 1,4-bis(pyridazin-4-yl)benzene ligands

A. S. Degtyarenko and K. V. Domasevitch

Synopsis: The title chloride and bromide coordination polymers are isomorphous and the primary coordination motif consists of cuprohalogenide chains accommodating [mu]-pyridazine groups. The organic ligands are tetra­dentate and link the inorganic chains into corrugated layers. The packing is influenced by inter­layer anion...[pi] inter­actions.

Formula: [Cu2Cl2(C14H10N4)] and [Cu2Br2(C14H10N4)]

Online 11 January 2014


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Acta Cryst. (2014). C70, 178-181  [ doi:10.1107/S2053229613034591 ]

A two-dimensional bilayered CdII coordination polymer with a three-dimensional supra­molecular architecture incorporating 1,2-bis­(pyridin-4-yl)ethene and 2,2'-(diazene­diyl)di­benzoic acid

L.-L. Liu, Y. Zhou, P. Li and J.-Y. Tian

Synopsis: The cadmium complex prepared by reaction of Cd(OAc)2·2H2O with 2,2'-(diazene­diyl)di­benzoic acid and 1,2-bis­(pyridin-4-yl)ethene possesses a two-dimensional bilayered structure with a 3641362 topology.

Formula: [Cd(C14H8N2O4)(C12H10N2)]

Online 11 January 2014


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Acta Cryst. (2014). C70, 182-184  [ doi:10.1107/S2053229614000102 ]

The coordination polymer poly[[aqua([mu]-oxalato)[1H-1,2,4-triazole-5(4H)-thione]cadmium(II)] monohydrate]

Q. Liang, Y.-L. Wang, Y. Zhao and G.-J. Cao

Synopsis: The title complex is a two-dimensional metal-organic framework, with the CdII cation coordinated by three oxalate ligands, a 1H-1,2,4-triazole-5(4H)-thione ligand and a water mol­ecule. The CdO6S and oxalate units form an extended two-dimensional layered structure.

Formula: [Cd(C2O4)(C2H3N3S)(H2O)]·H2O

Online 11 January 2014


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Acta Cryst. (2014). C70, 185-188  [ doi:10.1107/S2053229614000758 ]

A tetra­nuclear organotin compound consisting of a core of three fused Sn2O2 rings

H. Wang, W.-M. Liu, J. Zhang, J.-Y. Wu and Y.-P. Tian

Synopsis: The title tetranuclear organotin compound has a core of three fused Sn2O2 rings. The bulk of the molecule is planar, with the n-butyl and 2-(2-methoxyethoxy)ethyl chains extending perpendicular to the plane.

Formula: [Sn4(C4H9)8(C21H19N2O4)2(CH3O)2O2]

Online 17 January 2014


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Acta Cryst. (2014). C70, 189-193  [ doi:10.1107/S2053229613034347 ]

A novel three-dimensional ZnII coordination polymer with 1,3,5-tris(imidazol-1-ylmeth­yl)benzene and cyclo­hexane-1,3,5-tri­carboxyl­ate ligands

K.-L. Zhong

Synopsis: In a novel three-dimensional ZnII coordination polymer with 1,3,5-tris­(imidazol-1-ylmethyl)benzene and cyclo­hexane-1,3,5-tri­carboxyl­ate ligands, there are two types of crystallographically independent ZnII centres, one in a general position and one on a twofold crystallographic axis.

Formula: [Zn3(C18H18N6)2(C9H9O6)2]·6H2O

Online 17 January 2014


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Acta Cryst. (2014). C70, 194-197  [ doi:10.1107/S2053229614000047 ]

Poly[tetra­chlorido­{[mu]4-tetra­kis­[(imidazol-1-yl)methyl]methane-[kappa]4N3:N3':N3'':N3'''}dizinc(II)] exhibiting a three-dimensional diamond topology

J. Su, L.-D. Yao, J. Zhang, J.-Y. Wu and Y.-P. Tian

Synopsis: The title novel noncentrosymmetric metal-organic framework was prepared solvothermally using the tetra­dentate linker tetra­kis­[(imidazol-1-yl)methyl]methane (tiym) in the presence of zinc nitrate under acidic conditions. With its four peripheral imidazole N atoms, the tiym linkers are bridged by four [ZnCl2] subunits to generate a three-dimensional diamond topological framework.

Formula: [Zn2Cl4(C17H20N8)]

Online 17 January 2014


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Acta Cryst. (2014). C70, 198-201  [ doi:10.1107/S2053229614001107 ]

A two-dimensional hydrogen-bonded water layer in the structure of a cobalt(III) cubane complex

J. Qi, X.-S. Zhai, H.-L. Zhu and J.-L. Lin

Synopsis: A cobalt(III) cluster whose Co4O4 core has cubane topology crystallizes in a layered structure in which the layer of clusters alternates with a two-dimensional hydrogen-bonded water aggregate with cyclic substructures.

Formula: [Co4(CO3)2O4(C10H8N2)4]·15H2O

Online 31 January 2014


organic compounds


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Acta Cryst. (2014). C70, 202-206  [ doi:10.1107/S2053229613034232 ]

Photochemical dimerization of a fluorinated di­benzyl­ideneacetone in chloro­form solution

A. Schwarzer and E. Weber

Synopsis: (1E,4E)-1,5-Bis(2,6-di­fluoro­phen­yl)penta-1,4-dien-3-one dimerizes under sunlight in chloro­form solution to form the corresponding cyclo­butane derivative. The dimer shows the `truxillic acid'-type arrangement of crystallographic centres of inversion, with cell dimensions closely related to those of the monomer.

Formula: C17H10F4O and C34H20F8O2

Online 9 January 2014


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Acta Cryst. (2014). C70, 207-209  [ doi:10.1107/S2053229613033810 ]

A hydrogen-bonded three-component complex: bis­(di­cyclo­hexyl­ammonium) 2,4-di­chloro­phenolate 2,4,6-tri­chloro­phenolate 2,4-di­chloro­phenol

X.-Q. Cai and Z. M. Jin

Synopsis: Three different achiral components, dicyclohexylammonium cations, 2,4,6-trichlorophenolate anions and H-atom-bridged 2,4-dichlorophenolate/2,4-dichlorophenol units, are held together by O-H...N and O-H...O hydrogen bonds to form a chiral hydrogen-bonded pentameric ring. A helical cylinder is established by the packing of the chiral hydrogen-bonded rings along the 41 screw axis.

Formula: 2C12H24N+·C6H3Cl2O-·C6H2Cl3O-·C6H4Cl2O

Online 9 January 2014


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Acta Cryst. (2014). C70, 210-215  [ doi:10.1107/S2053229613034839 ]

Comparison of N-(3,4,5-tri­meth­oxy­benzyl­idene)naphthalen-1-amine and its reduction product N-(3,4,5-tri­meth­oxy­benzyl)naphthalen-1-amine

A. Garay, R. Abonía, J. Cobo and C. Glidewell

Synopsis: N-(3,4,5-Tri­meth­oxy­benzyl­idene)naphthalen-1-amine forms simple hydrogen-bonded sheets built from C-H...O hydrogen bonds, linked by [pi]-[pi] stacking inter­actions, and its reduction product forms complex sheets built from N-H...O, C-H...O and C-H...[pi](arene) hydrogen bonds.

Formula: C20H19NO3 and C20H21NO3

Online 11 January 2014


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Acta Cryst. (2014). C70, 216-219  [ doi:10.1107/S2053229614000680 ]

(E)-1-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl­idene]-2-phenyl­hydrazine: sheets built from [pi]-stacked hydrogen-bonded chains

J. Trilleras, M. Utria, J. Cobo and C. Glidewell

Synopsis: The reaction of a chloro­pyrazole­carbaldehyde with phenyl­hydrazine proceeds via a simple condensation rather than substitution or cyclo­condensation. The resulting compound forms hydrogen-bonded chains, which are linked into sheets by [pi]-[pi] stacking inter­actions.

Formula: C17H15ClN4

Online 17 January 2014


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Acta Cryst. (2014). C70, 220-224  [ doi:10.1107/S2053229614000825 ]

Four salt phases of theophylline

A. R. Buist, A. R. Kennedy and C. Manzie

Synopsis: The monohydrate chloride and bromide salts of theophylline are mutually isostructural, with the cations and anions lying on crystallographic mirror planes (Z' = 1\over 2). The BF4 salt structure is based on planar hydrogen-bonded theopylline cation dimers, with the anions inter­acting with the dimers in a pendant fashion. The anhydrous chloride salt structure has Z' = 2 and forms one-dimensional chains of cations and anions propagating parallel to the crystallographic c direction.

Formula: C7H9N4O2+·BF4-, C7H9N4O2+·Cl-, C7H9N4O2+·Cl-·H2O and C7H9N4O2+·Br-·H2O

Online 25 January 2014


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Acta Cryst. (2014). C70, 225-229  [ doi:10.1107/S2053229614001090 ]

Supra­molecular association in proton-transfer adducts containing benz­amidinium cations. III. Three mole­cular salts of 3-meth­oxy-, 4-meth­oxy- and 3,4,5-tri­meth­oxy­benzoates with benzamidine

G. Portalone

Synopsis: In three benzamidinium-benzoate mol­ecular salts, the amidinium fragments and the carboxyl­ate groups are completely delocalized, and the delocalization favours the aggregation of the mol­ecular components into nonplanar dimers with an R_{2}^{2}(8) graph-set motif by N+-H...O- (±)(CAHB).

Formula: C7H9N2+·C8H7O3-, C7H9N2+·C8H7O3- and C7H9N2+·C10H11O5-·H2O

Online 25 January 2014


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Acta Cryst. (2014). C70, 230-235  [ doi:10.1107/S2053229614000576 ]

Hirshfeld surface analysis of the 1,1'-(ethane-1,2-diyl)dipyridinium dication in two new salts: perchlorate and peroxo­di­sulfate

M. Gholizadeh, M. Pourayoubi, M. Farimaneh, A. Tarahhomi, M. Dusek and V. Eigner

Synopsis: Similar Hirshfeld surface shapes of the 1,1'-(ethane-1,2-diyl)dipyridinium dication are observed in its perchlorate and peroxo­di­sulfate salts. The asymmetric two-dimensional fingerprint plots and the preponderance of H...O inter­actions in the crystal structures are discussed.

Formula: C12H14N22+·2ClO4- and C12H14N22+·S2O82-

Online 25 January 2014


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Acta Cryst. (2014). C70, 236-240  [ doi:10.1107/S2053229614000291 ]

C-H...O and C-H...N inter­actions in three hexa­hydro­cyclo­octa­[b]pyridine-3-carbo­nitriles

R. Vishnupriya, J. Suresh, S. Maharani and R. R. Kumar

Synopsis: Three hexahydrocycloocta[b]pyridine-3-carbonitriles differing in the nature of the substituents either at the 2-position of the central pyridine ring or on the pendent aryl ring are presented, demonstrating that changes in the substituents cause significant differences in molecular conformation, intermolecular interactions and packing.

Formula: C20H22N2O2, C20H21N3O3 and C21H24N2O2

Online 31 January 2014


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Acta Cryst. (2014). C70, 241-249  [ doi:10.1107/S2053229614001387 ]

N-H...S and N-H...O hydrogen bonds: `pure' and `mixed' R22(8) patterns in the crystal structures of eight 2-thio­uracil derivatives

W. M. Hützler and E. Egert

Synopsis: The preferred hydrogen-bonding patterns in eight crystal structures of 2-thiouracil derivatives were analysed. In five of the structures, the usual pairs of N-H...S or N-H...O hydrogen bonds are formed, whereas three structures contain `mixed' R22(8) patterns with one N-H...S and one N-H...O hydrogen bond.

Formula: C7H10N2OS, C5H6N2O2S, C5H6N2O2S·C4H9NO, C6H8N2OS, C6H8N2OS·C5H9NO, 2C6H8N2OS·C3H7NO, 2C6H8N2OS·C4H9NO and 2C6H8N2OS·C2H6OS

Online 31 January 2014


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