Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 3 (March 2014)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: A space-filling representation of the two-dimensional layer in {[Ni(L)2(bpy)(H2O)2]·H2O}n (L is 4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfan­yl]meth­yl}benzoate and bpy is 4,4'-bi­pyridine), constructed via inter­chain hydrogen bonds and C-H...[pi] inter­actions. Different chains are shown in different colours. See Geng, Zhang, Wang, Zhang & Sun [Acta Cryst. (2014), C70, 267-271].

research papers


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Acta Cryst. (2014). C70, 250-255  [ doi:10.1107/S2053229614003234 ]

A tale of hydrogen abstraction, initially detected via X-ray diffraction

A. K. Hui, C.-H. Chen, A. M. Terwilliger, R. L. Lord and K. G. Caulton

Synopsis: X-ray diffraction led to the discovery of an unexpected tetra­zine ligand hydrogenation when the ligand is attached to a reducing V center. Density functional theory calculations were used to map out the relative stability of different H-atom locations and revealed the observed product to have an open-shell singlet electronic structure. [This paper is associated with the special issue on Special issue on Interplay of crystallography, spectroscopy and theoretical methods for solving chemical problems (Guest Editors: Larry Falvello and Alberto Albinati) published in December 2013.]

Formula: [V(C11H10N9)Cl2O]·2.5C2H3N

Online 28 February 2014


inorganic compounds


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Acta Cryst. (2014). C70, 256-259  [ doi:10.1107/S2053229614002423 ]

Disordered kalsilite KAlSiO4

A. Kremenovic and P. Vulic

Synopsis: The directionality of (Al,Si)O4 tetra­hedra within six-membered rings (S6R) could not be defined in disordered kalsilite, i.e. equal probability for U or D directionality [free apex pointing up (U) or down (D)] of (Al,Si)O4 tetra­hedra is established. In ordered kalsilite, S6R of (Al,Si)O4 tetra­hedra are characterized with the UDUDUD sequence of the directionality of the tetra­hedra.

Formula: KAlSiO4

Online 13 February 2014


metal-organic compounds


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Acta Cryst. (2014). C70, 260-266  [ doi:10.1107/S2053229614001843 ]

In-house and synchrotron X-ray diffraction studies of 2-phenyl-1,10-phenanthroline, protonated salts, com­plexes with gold(III) and copper(II), and an orthometallation product with palladium(II)

J. A. Krause, D. Zhao, S. Chatterjee, R. Falcon, K. Stoltz, J. C. Warren, S. E. Wiswell, W. B. Connick and S. N. Collins

Synopsis: The hexa­fluorido­phosphate, tri­fluoro­methane­sulfonate, tetra­chlorido­aurate and hydrated bromide salts of 2-phenyl-1,10-phenanthrolin-1-ium are reported, together with the gold(III) and copper(II) complexes of 2-phenyl-1,10-phenanthroline, and the 2-(phenanthrolin-2-yl)phenyl complex of palladium(II).

Formula: C18H12N2 and six salts and complexes

Online 8 February 2014


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Acta Cryst. (2014). C70, 267-271  [ doi:10.1107/S2053229614002277 ]

A new one-dimensional nickel metal-organic framework: catena-poly[[[di­aqua­bis­(4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfan­yl]meth­yl}benzoato-[kappa]O)nickel(II)]-[mu]-4,4'-bi­pyridine-[kappa]2N:N'] monohydrate]

A. Geng, Q. Zhang, J. Wang, H. Zhang and D. Sun

Synopsis: A one-dimensional nickel coordination polymer incorporating 4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfan­yl]meth­yl}benzoate and 4,4'-bi­pyridine ligands has an Ni...Ni separation of 11.361 (1) Å. The fishbone-like chains are linked by O-H...O, O-H...N and C-H...O hydrogen bonds and [pi]-[pi] stacking inter­actions to form a three-dimensional supra­molecular architecture.

Formula: [Ni(C15H11N4O2S)2(C10H8N2)(H2O)2]·H2O

Online 8 February 2014


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Acta Cryst. (2014). C70, 272-276  [ doi:10.1107/S2053229614002046 ]

Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bi­pyrazole featuring first- and second-sphere coordination of the ligand

K. V. Domasevitch

Synopsis: The first cobalt(II) complexes involving N,N'-disubstituted 4,4'-bi­pyrazole tectons reveal the relatively poor coordination ability of the ligand, resulting in a Co-pyrazole coordination ratio of only 1:2.

Formula: [CoCl2(C8H10N4)] and an analogue

Online 8 February 2014


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Acta Cryst. (2014). C70, 277-280  [ doi:10.1107/S2053229614001077 ]

A three-dimensional ZnII coordination framework: poly[[[mu]2-(E)-1,2-bis(pyri­din-4-yl)ethene][[mu]4-(E)-2,2'-(diazene-1,2-diyl)dibenzoato][[mu]2-(E)-2,2'-(di­azene-1,2-di­yl)dibenzoato]dizinc(II)]

C.-X. Yu, F. Zhao, M. Zhou, D.-F. Zhi and L.-L. Liu

Synopsis: The title zinc(II) complex, prepared by the reaction of Zn(OAc)2·2H2O with 2,2'-(diazene-1,2-diyl)di­benzoic acid and 1,2-bis­(pyridin-4-yl)ethene in MeOH/H2O at 393 K, possesses a three-dimensional framework with a 4664 topology. Powder X-ray diffraction and solid-state photoluminescent properties were also measured.

Formula: [Zn(C14H8N2O4)2(C12H10N2)]

Online 13 February 2014


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Acta Cryst. (2014). C70, 281-284  [ doi:10.1107/S2053229614002988 ]

The cocrystal rac-1-[(N,4-di­methyl­benzene­sulfonamido)­methyl]-2-(di­phenyl­phosphoryl)­ferrocene-rac-1-[(N,4-di­methyl­benzene­sulfonamido)­methyl]-2-(di­phenyl­phosphanyl)­ferrocene (0.45/0.55)

M.-M. Wei, C. Audin, E. Manoury, E. Deydier and J.-C. Daran

Synopsis: Partial oxidation of a di­phenyl­phosphanyl group to a di­phenyl­phosphoryl group leads to a 0.55:0.45 cocrystal. The P=O distance [1.344 (4) Å] is the shortest observed for (di­phenyl­phosphoryl)­ferrocene compounds.

Formula: [Fe(C5H5)(C26H25NO2PS)]0.55·[Fe(C5H5)(C26H25NO3PS)]0.45

Online 22 February 2014


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Acta Cryst. (2014). C70, 285-288  [ doi:10.1107/S2053229614002472 ]

A coordination polymer consisting of two different one-dimensional copper(II) chains

Y. Wu, W.-Z. Wang, R. H. Ismayilov, G.-H. Lee and S.-M. Peng

Synopsis: CuII atoms exhibit different octa­hedral coordination geometries in two crystallographically independent one-dimensional chains. Extensive hydrogen bonding is observed among perchlorate anions, water mol­ecules and N-(4-methyl­pyrimidin-2-yl)pyrazin-2-amine ligands, and the one-dimensional chains are further linked to form a three-dimensional structure through inter­chain O-H...O and N-H...O hydrogen-bonding inter­actions.

Formula: A [Cu(C9H9N5)(CH4O)(H2O)2] complex

Online 22 February 2014


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Acta Cryst. (2014). C70, 289-291  [ doi:10.1107/S2053229614003118 ]

The inorganic-organic hybrid zinc phosphite poly[([mu]3-hydrogen phosphito-[kappa]3O:O':O'')(piperidin-1-ium-4-car­box­yl­ate-[kappa]O)zinc(II)]

G.-M. Wang, X.-M. Zhao, X. Zhang and Z.-Z. Bao

Synopsis: A new inorganic-organic hybrid zinc phosphite features an unusual (3,4)-connected two-dimensional inorganic zinc-phosphite layer with organic piperidin-1-ium-4-carboxyl­ate ligands appended to the sheets and protruding into the inter­layer region.

Formula: [Zn(HPO3)(C6H11NO2)]

Online 22 February 2014


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Acta Cryst. (2014). C70, 292-296  [ doi:10.1107/S205322961400312X ]

A one-dimensional silver(I) coordination polymer based on an asymmetric flexible N-donor carboxyl­ate ligand: catena-poly[([mu]3-4-{[(1-phenyl-1H-tetra­zol-5-yl)sulfanyl]­methyl}­benzo­ato-[kappa]3O:O':N4)silver(I)]

H.-N. Zhang, Q.-F. Zhang, J.-J. Wang, A.-J. Geng and C. Zhang

Synopsis: A one-dimensional silver(I) coordination polymer based on an asymmetric [mu]3-bridging flexible carboxyl­ate ligand is reported. The structure displays intrachain [pi]-[pi] contacts and in addition forms a three-dimensional supramolecular framework. Thermogravimetric analysis and fluorescence spectroscopy reveal good thermal stability and a strong green luminescence at room temperature.

Formula: [Ag(C15H11N4O2S)]

Online 22 February 2014


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Acta Cryst. (2014). C70, 297-301  [ doi:10.1107/S2053229614003386 ]

Hydrogen-bonded chains in three cis-dichloridoplatinum(II) complexes bearing piperidine and amine ligands

C. Nguyen Thi Thanh, N. Nguyen Bich and L. Van Meervelt

Synopsis: The influence of nonpiperidine ligands on the mol­ecular structure and crystal packing of three cis-di­chlorido­platinum(II) complexes bearing piperidine and amine ligands has been investigated by X-ray diffraction.

Formula: [PtCl2(C2H7N)(C5H11N)] and two analogues

Online 22 February 2014


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Acta Cryst. (2014). C70, 302-305  [ doi:10.1107/S2053229614003696 ]

A novel two-dimensional cobalt(II) complex composed of one-dimensional twisted pair-like chains: poly[[tetra­aqua­bis­([mu]3-pyridine-2,5-di­carboxyl­ato-[kappa]4N,O2:O5:O5')dicobalt(II)] dihydrate]

Q.-B. Hou, L.-J. Chen, J. Guo and S. Lin

Synopsis: A novel two-dimensional cobalt(II) complex, composed of one-dimensional twisted pair-like {[Co(2,5-PDC)2]2-}n chains interlinked by cationic [Co(H2O)4]+ units, is extended into a three-dimensional supra­molecular structure by hydrogen bonding involving uncoordinated water mol­ecules.

Formula: [Co2(C7H3NO4)2(H2O)4]·2H2O

Online 28 February 2014


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Acta Cryst. (2014). C70, 306-311  [ doi:10.1107/S205322961400374X ]

The bimolecular structure of aqua­hexa-[mu]-chlorido-[mu]4-oxido-tris(tetra­hydro­furan-[kappa]O)tetra­copper(II)-hexa-[mu]-chlorido-[mu]4-oxido-tetra­kis(tetra­hydro­furan-[kappa]O)tetra­copper(II)-tetra­hydro­furan (2/1/4)

K. A. Wheeler, T. R. Helgren and T. W. Clayton

Synopsis: A bimolecular copper(II) structure contains nine symmetry-independent mol­ecules expressed in simplest mol­ecular form as 6[Cu4Cl6O(C4H8O)3(H2O)·2(C4H8O)]:3Cu4Cl6O(C4H8O)4. The compound exhibits a supercell (smaller than the unit cell based on weak reflections) structure due to pseudotranslational symmetry.

Formula: [Cu4Cl6O(C4H8O)4][Cu4Cl6O(C4H8O)3(H2O)]2·4C4H8O

Online 28 February 2014


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Acta Cryst. (2014). C70, 312-314  [ doi:10.1107/S2053229614003349 ]

Masking of Lewis acidity trends in the solid-state structures of tri­chlorido- and tri­bromido­(2,2':6',2''-terpyridine-[kappa]3N,N',N'')gallium(III)

I. V. Kazakov, M. Bodensteiner and A. Y. Timoshkin

Synopsis: The monoclinic P21/n crystal structure of complexes of GaCl3 and GaBr3 with 2,2':6',2''-terpyridine (terpy) were determined using single-crystal X-ray diffraction. It is shown that the Ga-N distances in GaCl3(terpy) and GaBr3(terpy) are similar within experimental error.

Formula: [GaCl3(C15H11N3)] and [GaBr3(C15H11N3)]

Online 28 February 2014


organic compounds


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Acta Cryst. (2014). C70, 315-319  [ doi:10.1107/S2053229614002459 ]

Hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-di­nitro­benzoic acid, 4-nitro­benzoic acid and 2,4-di­chloro­benzoic acid

G. Smith

Synopsis: The hydrogen-bonded two- and three-dimensional polymeric structures in the ammonium salts of 3,5-di­nitro­benzoic acid, 4-nitro­benzoic acid and 2,4-di­chloro­benzoic acid involve cation-anion N-H...O hydrogen-bonded cyclic associations. The presence or absence of the ring-stacking and ring-laddering models for ammonium carboxyl­ate structures is also tested particularly with respect to the hydrated examples.

Formula: NH4+ salts of C7H3N2O6-, C7H4NO4-·2H2O and C7H3Cl2O2-·0.5H2O

Online 13 February 2014


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Acta Cryst. (2014). C70, 320-322  [ doi:10.1107/S2053229614002757 ]

3-[(Di­phenyl­phosphino­thio­yl)­oxy]-N-methyl­propan-1-aminium di­phenyl­phosphanyl­thio­ate

M. Karaman, S. Irisli and O. Büyükgüngör

Synopsis: In the asymmetric unit of an ammonium phosphanyl­thio­ate salt, a cation-anion heterodimer is formed through an inter­molecular N-H...O hydrogen bond. Packing through N-H...O and N-H...S hydrogen bonds is responsible for the high melting point.

Formula: C16H21NOPS+·C12H10OPS-

Online 22 February 2014


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Acta Cryst. (2014). C70, 323-325  [ doi:10.1107/S2053229614002447 ]

The structural properties of a noncentrosymmetric polymorph of 4-amino­benzoic acid

R. Benali-Cherif, R. Takouachet, E.-E. Bendeif and N. Benali-Cherif

Synopsis: The first noncentrosymmetric polymorph of 4-amino­benzoic acid (PABA) is described. The two crystallographically independent PABA mol­ecules form pseudocentrosymmetric O-H...O hydrogen-bonded dimers that are further linked by N-H...O hydrogen bonds into a three-dimensional network.

Formula: C7H7NO2

Online 22 February 2014


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Acta Cryst. (2014). C70, 326-331  [ doi:10.1107/S2053229614002563 ]

The self-assembling zwitterionic form of L-phenyl­alanine at neutral pH

E. Mossou, S. C. M. Teixeira, E. P. Mitchell, S. A. Mason, L. Adler-Abramovich, E. Gazit and V. T. Forsyth

Synopsis: The zwitterion of L-phenyl­alanine was characterized using synchrotron X-rays. It crystallized in the monoclinic space group P21 with four mol­ecules in the asymmetric unit. The 0.62 Å resolution structure was obtained in the same configuration as that assumed to be adopted in the self-assembly of nanotubes.

Formula: C9H11NO2

Online 22 February 2014


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Acta Cryst. (2014). C70, 332-337  [ doi:10.1107/S2053229614003568 ]

Three closely related dibenzazepine carb­oxy­lic acids: hydrogen-bonded aggregation in one, two and three dimensions

C. M. Sanabría, A. Palma, J. Cobo and C. Glidewell

Synopsis: In three 5-acetyl-11-ethyl-6,11-di­hydro-5H-dibenzo[b,e]azepine-6-carb­oxy­lic acids, which differ only in the presence of zero, one or two methyl substituents in one of the aryl rings, the hydrogen-bonded supra­molecular aggregation is, respectively, two-, one- and three-dimensional.

Formula: C19H19NO3, C20H21NO3 and C21H23NO3

Online 22 February 2014


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Acta Cryst. (2014). C70, 338-341  [ doi:10.1107/S2053229614004379 ]

1,1'-Diethyl-4,4'-bi­pyridine-1,1'-di­ium bis­(1,1,3,3-tetra­cyano-2-eth­oxy­pro­penide): multiple C-H...N hydrogen bonds form a complex sheet structure

Z. Setifi, F. Lehchili, F. Setifi, A. Beghidja, S. W. Ng and C. Glidewell

Synopsis: A bipyridinediium propenide salt forms complex hydrogen-bonded sheets in which each cation acts as a sixfold donor of C-H...N hydrogen bonds and each anion acts as a threefold acceptor.

Formula: C14H18N22+·2C9H5N4O-

Online 28 February 2014


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