[IUCr 2014 Congress]

[ISC Granada]

Acta Crystallographica Section C

Structural Chemistry

Volume 70, Part 4 (April 2014)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: The crystal structure of MgAu2Ga, showing views of the unit cell along two different directions. See Smetana, Corbett & Miller [Acta Cryst. (2014), C70, 355-358].

international union of crystallography


thumbnail of article figure

[HTML version][PDF version]  [Open access]

Acta Cryst. (2014). C70, 342-347  [ doi:10.1107/S2053229613020421 ]

Notes for authors

Online 14 March 2014


scientific comment


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 348-350  [ doi:10.1107/S2053229614003660 ]

New refinement of Ni5.20Sn8.7Zn4.16Cu1.04 and its non-isotypy with Ni2Sn2Zn

C. Schmetterer, H. Flandorfer and H. S. Effenberger

Synopsis: A new refinement of Ni5.20Sn8.7Zn4.16Cu1.04 based on the originally published structure factors was performed and indicates that the structure can be described in the centrosymmetric space group Pm\overline{3}m; no justification for the absence of the inversion centre could be found within the accuracy of the available data.

Formula: Ni5.20Sn8.7Zn4.16Cu1.04

Online 11 March 2014


inorganic compounds


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 351-354  [ doi:10.1107/S2053229614004021 ]

K6[Fe8.27(HPO3)12]: a new mixed-valence iron phosphite

F. Hamchaoui, V. Alonzo, H. Rebbah and E. Le Fur

Synopsis: The crystal structure of a mixed-valence iron phosphite has been solved from single-crystal X-ray diffraction data in the trigonal space group R\overline{3}m. The compound shows anionic [Fe3(HPO3)4]2- and [Fe(HPO3)2]- sheets stacked in a disordered manner along the c axis, with the K+ cations located in the inter­layer spaces.

Formula: K6[Fe8.27(HPO3)12]

Online 11 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors]  [Buy article online]

Acta Cryst. (2014). C70, 355-358  [ doi:10.1107/S205322961400566X ]

MgAuGa and MgAu2Ga: first representatives of the Mg-Au-Ga system

V. Smetana, J. D. Corbett and G. J. Miller

Synopsis: MgAuGa is the first ternary representative of the Mg-Au-Ga system. It adopts the Fe2P structure type (Pearson symbol hP9) and closely resembles hexa­gonal Mg2Ga through a direct group-subgroup relationship. MgAu2Ga also crystallizes hexa­gonally and is isotypic with Na3As. It adopts the structure of another binary compound, viz. Mg3Au (hP8), but shows an unexpected distribution of Mg, Au, and Ga among the atomic positions of the asymmetric unit compared to Mg3Au.

Formula: MgAuGa and MgAu2Ga

Online 25 March 2014


metal-organic compounds


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 359-363  [ doi:10.1107/S205322961400504X ]

catena-Poly[[[4-amino-3,5-bis­(pyridin-2-yl)-4H-1,2,4-triazole-[kappa]2N1,N5](di­cyanamido-[kappa]N)copper(II)]-[mu]2-dicyan­amido-[kappa]2N:N']: coordination polymer chains linked into a bilayer by hydrogen bonds and [pi]-[pi] stacking inter­actions

Z. Setifi, F. Setifi, M. Saadi, D.-A. Rouag and C. Glidewell

Synopsis: In a one-dimensional coordination polymer containing approximately square-pyramidal CuII, with one bridging and one terminal dicyanamide ligand, the polymer chains are linked by hydrogen bonds and [pi]-[pi] stacking inter­actions.

Formula: [Cu(C2N3)2(C12H10N6)]

Online 16 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 364-367  [ doi:10.1107/S2053229614005245 ]

A mixed-valence complex of cobalt based on 3-meth­oxy­salicylaldoxime

T. Yao, J. Lu, D. Li and J. Dou

Synopsis: The four Co atoms of a novel tetra­nuclear mixed-valence cobalt complex display distorted octa­hedral coordination environments and are bridged by two 2-[(oxido­imino)­methyl]-6-meth­oxy­phenolate ligands, two 2-[(hy­droxy­imino)­methyl]-6-meth­oxy­phenolate ligands and two azide anions to form a tetra­nuclear [Co4N4O4] cluster. Adjacent clusters are connected through weak C-H...N and C-H...O inter­actions.

Formula: [Co4(C8H7NO3)2(C8H8NO3)2(N3)4(C2H6O)2]·2C2H6O

Online 16 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 368-374  [ doi:10.1107/S2053229614005002 ]

Chlorido­(2,3,7,8,12,13,17,18-octa­ethyl­porphyrinato)iron(III): a new triclinic polymorph of Fe(OEP)Cl

S. A. Kohnhorst and K. J. Haller

Synopsis: The structure of a new triclinic polymorph of Fe(OEP)Cl has been determined. The high-spin five-coordinate heme unit and axial ligation are essentially the same as previously determined, with an average Fe-N bond length of 2.075 (2) Å, an axial Fe-Cl bond length of 2.225 (4) Å, and the iron cation displaced by 0.494 (4) Å. Common features of the porphyrin plane-plane and supra­molecular stacking are identified. The main mol­ecular differences between the two polymorphs are in the orientations of the ethyl side chains on the periphery of the porphyrin core.

Formula: [Fe(C36H44N4)Cl]

Online 21 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 375-378  [ doi:10.1107/S2053229614005762 ]

Synthesis, crystal structures and characterizations of two homochiral coordination polymers based on a chiral reduced Schiff base ligand

S.-M. Ying, X.-H. Huang, W.-K. Luo and Y.-C. Xiao

Synopsis: Two homochiral coordination polymers both have a three-dimensional network structure with a one-dimensional channel. An investigation of the photoluminescence properties shows that one of the compounds displays a strong emission in the purple region.

Formula: [Zn(C17H15NO4)] and [Co(C17H15NO4)]

Online 25 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 379-383  [ doi:10.1107/S2053229614005725 ]

Counter-anion role in the formation of two supra­molecular complexes: [Ag2(DPP)2](ClO4)2·CH3CN and [Ag2(DPP)2(NO3)2] {DPP is N-[(di­phenyl­phosphanyl)methyl]pyridin-4-amine}

G.-M. Liang, J. Shang, K.-G. Yang, K. Ma and Q.-L. Ni

Synopsis: In the Ag complex of N-[(di­phenyl­phosphanyl)methyl]pyridin-4-amine (DPP) with perchlorate, the unique Ag+ cation has a near-linear coordination geometry consisting of one pyridine N atom and one P atom from two different DPP ligands. In the analogous complex with nitrate, the nitrate anions weakly chelate to each Ag+ cation, leading to each Ag+ cation having a distorted tetra­hedral coordination geometry consisting of one pyridine N atom and one P atom from two different DPP ligands, and two chelating nitrate O atoms.

Formula: [Ag2(C18H17N2P)2](ClO4)2·C2H3N and [Ag2(C18H17N2P)2(NO3)2]

Online 25 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 384-387  [ doi:10.1107/S2053229614006354 ]

Structure and catalytic activity of the ruthenium(I) sawhorse-type complex [Ru2{[mu],[eta]2-CF3(CF2)5COO}2(DMSO)2(CO)4]

T. K. Zimmermann, S. Haslinger, A. Pöthig and F. E. Kühn

Synopsis: A sawhorse-type dinuclear ruthenium complex with two bridging perfluoro­heptan­oate ligands and two dimethyl sulfoxide ligands in the axial positions is a new example of a compound with an aliphatic fluorinated carboxyl­ate ligand and a direct Ru-Ru inter­action. The compound is an active catalyst in transvinyl­ation of propionic acid with vinyl acetate.

Formula: [Ru2(C7F13O2)2(C2H6OS)2(CO)4]

Online 29 March 2014


organic compounds


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 388-391  [ doi:10.1107/S2053229614003751 ]

Weak C-H...X (X = O, N) hydrogen bonds in the crystal structure of di­hydro­berberine

S. Pingali, J. P. Donahue and F. Payton-Stewart

Synopsis: Di­hydro­berberine, a reduced form of pharmacologically important berberine, crystallizes from ethanol without inter­stitial solvent. Although lacking classical O-H or N-H donors, the packing in the crystalline state is clearly governed by C-H...N and C-H...O hydrogen bonds involving the two acetal-type C-H bonds of the 1,3-dioxole ring.

Formula: C20H19NO4

Online 11 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 392-395  [ doi:10.1107/S2053229614003684 ]

Cinnamic acid hydrogen bonds to isoniazid and N'-(propan-2-yl­idene)isonicotinohydrazide, an in situ reaction product of isoniazid and acetone

I. Sarcevica, L. Orola, M. V. Veidis and S. Belyakov

Synopsis: A new polymorph of the cinnamic acid-isoniazid cocrystal is characterized by hydrogen-bonded tetra­meric arrangements of two mol­ecules of isoniazid and two of cinnamic acid. Possible modification of the hydrogen bonding was investigated by changing the hydrazide group of isoniazid by an in situ reaction with acetone and cocrystallization with cinnamic acid.

Formula: C6H7N3O·C9H8O2 and C9H11N3O·C9H8O2

Online 11 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 396-399  [ doi:10.1107/S2053229614005038 ]

Hydrogen bonding in polyamino-polyalcohols: a monohydrated cocrystal of 1,3-di­amino-5-azaniumyl-1,3,5-tri­deoxy-cis-inositol iodide and 1,3,5-tri­amino-1,3,5-tri­deoxy-cis-inositol

C. Neis and K. Hegetschweiler

Synopsis: In a monohydrated cocrystal of 1,3,5-tri­amino-1,3,5-tri­deoxy-cis-inositol and its hydro­iodide salt, the cation, but not the neutral inositol unit, exhibits intra­molecular O-H...O hydrogen bonding. The neutral and cationic inositol entities are each aligned into chains along [001]. In these chains, two O-H...N inter­actions generate a ten-membered ring as the predominant structural motif.

Formula: C6H16N3O3+·I-·C6H15N3O3·H2O

Online 16 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 400-404  [ doi:10.1107/S2053229614004999 ]

Three different fluoro- or chloro-substituted 1'-de­oxy-1'-phenyl-[beta]-D-ribo­furan­oses

J. W. Bats, A. Zivkovic, J. Parsch and J. W. Engels

Synopsis: The five-membered furan­ose ring of three fluoro- or chloro-substituted 1'-de­oxy-1'-phenyl-[beta]-D-ribo­furan­oses has a conformation between a C2'-endo,C3'-exo twist and a C2'-endo envelope. The ribo­furan­ose groups are connected by O-H...O hydrogen bonds to symmetry-related mol­ecules to form layers. The orientation of the benzene ring is independent of the substitution pattern of the ring and depends mainly on crystal-packing effects.

Formula: Two isomers of C11H11F3O4, and C11H13ClO4

Online 16 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 405-407  [ doi:10.1107/S2053229614005567 ]

The peptide Z-Aib-Aib-Aib-L-Ala-OtBu

R. Gessmann, H. Brückner and K. Petratos

Synopsis: A peptide is reported which is a left-handed helix with a right-handed conformation in the fourth residue, which is the only chiral residue. There are two 4[rightwards arrow]1 intra­molecular hydrogen bonds. In the crystal structure, mol­ecules are linked by hydrogen bonds along the c axis.

Formula: C27H42N4O7

Online 21 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 408-415  [ doi:10.1107/S2053229614006007 ]

Four related benzazepine derivatives in a reaction pathway leading to a benzazepine carboxylic acid: hydrogen-bonded assembly in zero, one, two and three dimensions

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

Synopsis: Four related compounds exemplify the reaction sequence from a 1,4-ep­oxy­benzazepine ester via its reduction product, a benzazepin-4-ol ester, and the corresponding hy­droxy carb­oxy­lic acid, to a lactone as formed by intra­molecular condensation.

Formula: C12H13NO3, C12H15NO3, C11H13NO3 and C12H10F3NO3

Online 25 March 2014


thumbnail of article figure

[HTML version][PDF version][CIF][3d view][Structure Factors][Supplementary Material][Scheme]  [Buy article online]

Acta Cryst. (2014). C70, 416-420  [ doi:10.1107/S2053229614006111 ]

Supra­molecular structures in three thio­uracil derivatives: 5,6-tri­methyl­ene-2-sulfan­yl­idene-1,2-di­hydro­pyrimidin-4(3H)-one, 2-(4-fluorobenzyl­sulfan­yl)-5,6-tri­methyl­ene­pyrimidin-4(3H)-one and methyl 2-{[2-(4-fluoro­benzyl­sulfan­yl)-5,6-tri­methyl­ene­pyrimidin-4-yl]­oxy}acetate

Y.-J. Zhou, J. Lv, K. Yu, J.-P. Ma and D.-S. Guo

Synopsis: Three 5,6-tri­methyl­ene­pyrimidin-4-one derivatives display a combination of N-H...O, N-H...S, C-H...O and C-H...N hydrogen bonds. The study of the mol­ecular and supra­molecular structures of thio­uracil derivatives is significant in the development of lipoprotein-associated phospho­lipase A2 inhibitors.

Formula: C7H8N2OS, C14H13FN2OS and C17H17FN2O3S

Online 29 March 2014


Copyright © International Union of Crystallography
IUCr Webmaster