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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

March 2000 issue

Highlighted illustration

Cover illustration: 25,27:26,28-Bis(3,9-dioxo-6-aza­un­decane-1,11-di­oxy)­calix[4]arene tetra­hydrate with the water molecules omitted. Displacement ellipsoids are at the 50% probability level. See Kim et al. [Acta Cryst. C56, 379-381].

inorganic compounds


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Linear polymeric edge-sharing CdCl6 octahedra are connected into sheets by bridging CuCl4(H2O)2. Hydro­gen bonding completes a three-dimensional network.

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The FeZn13 structure has been redetermined using diffraction data from a single crystal prepared by a flux method. In addition to Zn2 dumb-bells, the monoclinic cell contains Fe-centred Zn12 icosahedra which form infinite chains by vertex-sharing. Chains of icosahedra are linked by octahedra-sharing and by vertex-to-vertex bonding.

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The solid-state compound Sn4.4Mo24O38 is the first reduced molybdenum oxide in which infinite oxygen–molybdenum chains based on two different trans-edge-shared Mo6 octahedral clusters, i.e. dioctahedral Mo10 and trioctahedral Mo14 clusters, are present. The Sn2+ cations statistically occupy channels delimited by the Mo–O chains.

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The title compound, hexa­ammonium tetra-μ3-selenido-tetrakis(tri­cyano­molybdenum) hexahydrate, has cyclic hydrogen-bonded [{(NH4)(H2O)}3]3+ cations and [Mo4Se4(CN)12]6− cubane cluster anions. The cation assembly consists of alternating ammonium and water mol­ecules linked by N—H⋯O hydrogen bonds. Cations and anions are linked together by hydrogen bonds involving terminal N atoms of CN groups.

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The new crystal structure of Ba3V2(HPO4)6 consists of a three-dimensional network of vertex-sharing VIIIO6 and HPO4 groups which surround tunnels occupied by 12-coordinated Ba2+ cations.

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In monoclinic β-HBO2, endless zigzag chains are linked via an extensive system of hydrogen bonds with stronger major and weaker minor components. The unique three-dimensional tetrahedral network structure of cubic γ-HBO2 is stabilized by very short asymmetric hydrogen bonds and possesses small empty cages.

metal-organic compounds






















organic compounds



























electronic papers (inorganic compounds)


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The rubidium titanyl arsenate structure has been reinvestigated giving a structural model with well defined oxy­gen sites and reasonable displacement parameters.

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The title compound was obtained while attempting to produce N-salicyl­idene­tyrosinate oxovanadium complexes at pH ∼ 5 and probably resulted from the slow oxidation of VIVO2+ by atmospheric oxy­gen. Several decavanadate salts have been obtained under similar conditions.

Acta Cryst. (2000). C56, e77
doi: 10.1107/S0108270100002262
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The structure of hexaamminenickel(II) dichloride, originally determined at room temperature, has been redetermined at 173 K. There are no significant differences between these structures.

electronic papers (metal-organic compounds)


Acta Cryst. (2000). C56, e78
doi: 10.1107/S0108270100002250
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The title compound, bis­(tetra­hydro­borato)­[1,1,2,2-tetra­methyl-1,2-ethyl­enebis(η5-cyclo­penta­dienyl)]­zirconium, was obtained from the reaction of the zirconocene dichloride with lithium tetra­hydro­borate. The mol­ecule adopts an approximate C2v symmetry. Both tetra­hydro­borate ligands are η2-coordinated and tilted by 18–19° out of the equatorial plane.

Acta Cryst. (2000). C56, e79
doi: 10.1107/S0108270100002274
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The title complex shows a square-planar coordination and has an inversion centre at the Cu atom. The carboxyl­ate group of the N-acetyl­anthranilate ion acts as a monodentate donor ligand to copper and as an acceptor of an intramolecular hydrogen bond from the coordinated water mol­ecule.

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The two title compounds are isomorphous. The binuclear CuII units have a cage structure and are linked by dioxane mol­ecules to form a zigzag chain along the c axis. The binuclear copper unit and the dioxane ligand each has an inversion centre.

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In the title compound, the Tb atom of the trianionic cation lies on a site of \overline 3 crystallographic symmetry and the unique Tb—O distance is 2.278 (2) Å. One of the perchlorate anions has threefold crystallographic symmetry, while the other is disordered about a \overline 3 site.

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The title compound has crystallographic mirror symmetry and the coordination polyhedron around the Sn atom is a tetrahedron [C—Sn—C 139.3 (2)° and S—Sn—S 82.3 (1)°] distorted towards a skew-trapezoidal bipyramid owing to an intramolecular Sn⋯S contact [3.0427 (6) Å]. The mol­ecules are linked into a linear chain by intermolecular O—H⋯O hydrogen bonds [O⋯O 2.646 (3) Å].

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The Sn atom in the title compound is five-coordinate and has a trans-C3SnO2 trigonal-bipyramidal geometry arising from bridging through the O atom of the ureido fragment of an adjacent carboxyl­ate group. Infinite chains propagate helically along the c axis and adjacent chains are linked by N—H⋯O hydrogen bonds into layers.

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The crystal structure analysis of the substituted ferrocene complex 2-[2-(4-bromo­phenyl)-4-cyano-5-ferrocenyl­pyrazolo­[2,3-a]­pyridin-7-yl]­aceto­nitrile shows that the pyrazolopyridine ring system, the bromo­phenyl ring and the cyclo­penta­diene ring are nearly planar.

electronic papers (organic compounds)


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Two centrosymmetrically related donors in the title charge-transfer complex form a face-to-face π-dimer with a strong intermolecular S⋯S interaction, and the π-dimers stack to form a donor column. The structure is extensively hydrogen bonded.

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In the title compound, a luminescent fluorene dimer, the substituent chains lie on one side of the mol­ecule. Ring planes of neighbouring mol­ecules are approximately perpendicular so that there is no π-stacking.

Acta Cryst. (2000). C56, e94
doi: 10.1107/S0108270100001517
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In the reaction of pyridine di­thio­monometa­phospho­ryl fluoride with ethyl­di­phenyl­phospine, the title compound was formed as a by-product due to traces of water in the system.

Acta Cryst. (2000). C56, e95
doi: 10.1107/S0108270100002390
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In comparison with the known orthorhombic polymorph of the title compound, the crystal structure of the monoclinic polymorph reported here is more closely packed.

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The crystal structure of the indole alkaloid caulerpin, previously reported in space group Cc, has been redetermined in the correct space group, C2/c. The mol­ecule has twofold crystallographic symmetry and is composed of two essentially planar indole groups fused to an eight-membered cyclo­octatetraene ring which adopts a boat conformation.

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The title compound has crystallographic threefold symmetry, with the P—O bond along the threefold axis. Main dimensions include P—O 1.488 (4), P—C 1.823 (3) Å and O—P—C 114.7 (1)°.

Acta Cryst. (2000). C56, e100
doi: 10.1107/S0108270100001712
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In the title compound, the crystal packing shows that the mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds.

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The title compound, obtained by electrochemical oxidation of 2-(di­phenyl­phosphino)­benzene­thiol, has twofold crystallographic symmetry. Principal dimensions include S—S 2.0212 (15) Å, S—C 1.786 (3) Å and C—S—S—C 81.34 (14)°.

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Although the two enantiomers crystallize in different space groups, the cell volumes, densities and the packing of the racemic and chiral structures are essentially the same. The main difference in the molecular stuctures can be described by the torsion angles associated with the H atoms of the methyl substituents.

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3-Iodo-2-phenyl-3H-3-selenaindazole has an almost planar conformation and a nearly ideal T-shape for the Se(INC) moiety [Se—I 2.8122 (12), Se—C 1.881 (7) and Se—N2 2.051 (6) Å; C—Se—N 79.6 (3), C—Se—I 96.8 (2) and N—Se—I 176.17 (17)°]. This arrangement, together with the two selenium lone pairs, leads to a distorted trigonal-bipyrimidal geometry about the Se atom.

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The π-conjugated mol­ecule of the title compound is almost planar. Molecules in the crystal are packed in stacks with antiparallel molecular orientation and slightly alternating distances [3.37 (7) and 3.41 (8) Å] between mean molecular planes.

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The structures of a 2-oxa-5-thia­bi­cyclo­[4.1.0]­heptane derivative, (I>), and a 2H,3H,5H-1,4-dithiepine derivative, (II>), are reported. The six-membered ring in (I) has an envelope conformation and the seven-membered ring in (II>) adopts a chair conformation.

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In the asymmetric unit of the title compound, 2C12H24N+·C6H8O42−·H2O, the carboxyl­ate anion lies about an inversion center, the water mol­ecule is on a twofold axis and the sec-ammonium cation is in a general position. Cations link the oxy­gen ends of two adjacent carboxyl­ate anions to form an eight-membered ring. The ion pair propagates as a linear chain and adjacent chains are linked through the water mol­ecules into layers.

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The title compound exists in the solid state as a centrosymmetric hydrogen-bonded dimer [O⋯O 2.661 (3) Å].

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The title compound is an antibacterial drug. The mol­ecule, which crystallizes as a trihydrate, is in the zwitterionic form in the solid state. Hydro­gen bonds stabilize the mol­ecules in the lattice.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

The Structural Chemistry of Homogeneous and Heterogeneous Catalysts

NMR Crystallography.

Full details are available on the special issues page.

The latest virtual issue, featuring Coordination polymers and with an introduction by Len Barbour, was published in July 2014.

What are the 'most read' articles from the recent special issues?

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