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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

October 2000 issue

Highlighted illustration

Cover illustration: A dicationic gallium-oxo-hydroxide cage compound. Displacement ellipsoids are shown at the 35% probability level. See Swenson, Dagorne & Jordan [Acta Cryst. (2000), C56, 1213-1215].

inorganic compounds


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The title quaternary oxide, trisodium dicalcium tantalum hexaoxide, is isostructural with Li3Ni2TaO6, a partially ordered rock-salt phase. The Na, Ca and Ta atoms occupy octahedral sites in an orderly manner and form a cation-ordered superstructure.

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A full single-crystal structure analysis of [Ba(OH)I(H2O)4] reveals intra- and intermolecular hydrogen bonding, leading to a three-dimensional network. The compound is an intermediate between BaI2 and the gel of Ba(OH)2(H2O)x.

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The structure of K3NaSn3Se8 is composed of tritetrahedral [Sn3Se8]4− anions, which are separated by four-coordinate Na+ and eight-coordinate K+ cations.

metal-organic compounds















organic compounds





























electronic papers (inorganic compounds)


Acta Cryst. (2000). C56, e421
doi: 10.1107/S0108270100011690
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Synthetic mansfieldite is confirmed to be a variscite-type phase. cis-AlO4(H2O)2 octahedra and AsO4 tetrahedra form a dense vertex-sharing network. The O—H⋯O hydrogen-bonding network has been elucidated.

Acta Cryst. (2000). C56, e422
doi: 10.1107/S0108270100011719
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Caesium vanadium(V) selenite contains vertex-sharing layers of distorted VO6 octahedra, capped by pyramidal selenite groups. Interlayer caesium cations complete the structure, which is isostructural with M(VO2)3(SeO3)2 (M = NH4+, K+) and Cs(VO2)3(TeO3)2.

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The title double salt was obtained from the reaction of Y(NO3)3 and K6[H4Co2Mo10O38]·5H2O at a pH of about 2.0. The [H6CoMo6O24]3− anion is a typical B-type Anderson-structure heteropolyanion.

electronic papers (metal-organic compounds)


Acta Cryst. (2000). C56, e425
doi: 10.1107/S0108270100011653
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The structure of the title compound comprises a zigzag polymer of alternating tetrakis­(μ-carboxyl­ato-O:O′)­dicopper(II) and 2-amino­pyrimidine units linked by axial Cu—N bonds, and the non-centrosymmetric structure has four unique (3-methoxy­phenyl)­acetate moieties.

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In complexes of the ligand 3,5-bis(2-pyridinyl)-1,3,4-oxa­diazole (pod), coordination is through one pyridine and one oxa­diazole N atom, i.e. it behaves as a bidentate ligand. Octahedral coordination of the Cu or Ni metal atom in the title complexes, (I) and (II), respectively, is achieved by two pod ligands and two water mol­ecules in axial positions.

Acta Cryst. (2000). C56, e429
doi: 10.1107/S0108270100011896
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The title ruthenium complex contains a monodentate (C4H9)PPh2 ligand coordinated by the P atom. Coordination about the metal centre is completed by a η6-p-cymene ligand and two Cl atoms.

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Bridging by the two thio­cyanate groups in centrosymmetric six-coordinate bis­(di­phenyl­thio­urea)­bis­(thio­cyanato)­cadmium(II) dihydrate leads to the formation of eight-membered [Cd—SCN→Cd—SCN→] rings that are linked at the metal atom to furnish chains running parallel to the a axis.

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In the title compound, the sodium ion is coordinated in a distorted octahedral manner by two carboxyl­ate O atoms and two water O atoms. Each of these water mol­ecules bridges two adjacent Na ions, resulting in two four-membered rings of the type Na–O–Na–O.

Acta Cryst. (2000). C56, e434
doi: 10.1107/S0108270100012075
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A pseudo-tetrahedral Ni complex has been formed as a result of incomplete bis-chelation of Ni2+ by L. The dihedral angle at nickel is 68.8 (1)°. A trigonal–planar LiO3 coordination is formed, with Li—O distances of 1.801 (6), 1.825 (6) and 1.842 (6) Å.

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The three title complexes, (I)–(III), are isomorphous and isostructural and have crystallographic D3 symmetry. The lanthanide metal ions are coordinated by nine O atoms in a skewed tricapped trigonal prismatic geometry.

Acta Cryst. (2000). C56, e437
doi: 10.1107/S0108270100012105
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Reaction of CuBr2 with 2,6-di­amino­pyridine in HBr solution leads to 3,5-dibromination of the pyridininium ring. The resultant cation was isolated as the [CuBr4]2− salt. The di­amino­di­bromo­pyridinium ions are planar, while the CuII ions have a distorted compressed tetrahedral coordination with C2 symmetry.

Acta Cryst. (2000). C56, e438
doi: 10.1107/S0108270100012129
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The structure consists of C7H11N2+ cations and centrosymmetric [SnCl6]2− octahedra. The octahedral [SnCl6]2− anion is hydrogen bonded via trans-Cl atoms to pyridinium N atoms from two cations forming (C7H11N2)2[SnCl6] structural units.

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The first RuIII–thz (thz is 1,3-thia­zole) complex characterized via X-ray diffraction, mer-[Ru­Cl3­(C3H3NS)3], is a potentially cytostatic compound and consists of discrete complex mol­ecules with an octahedral coordination sphere in which the metal centre is linked to three chloride ions and to three thz ligands through the N atoms. The compound was prepared from the reaction of K3RuCl6 and excess thia­zole in MeOH. The Ru—Cl and Ru—N bond distances average 2.3462 (6) and 2.0851 (19) Å, respectively.

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The structure of the title compound consists of β-[Mo8O26]4− polyanions and imidazolium cations. A γ→β conversion is produced in the presence of Cu(NO3)2·3H2O.

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The centrosymmetric [Mo4O10(OCH3)4Cl2]2− anion is built up of four edge-sharing octahedra, two MoO6 and two MoO5Cl.

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In the title complex, the Mn atom is coordinated by three N atoms and three O atoms from three pyridine­carboxyl­ate ligands in a distorted octahedral geometry. One ligand is protonated and is hydrogen bonded to the hydro­xide anion.

Acta Cryst. (2000). C56, e447
doi: 10.1107/S0108270100012488
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The title compound is a one-dimensional heterometallic coordination polymer of the zigzag-type with the molecular composition [(dmpda)Pt(isonic)2Cu(H2O)3](NO3)2, where dmpda is 2,2-di­methyl-1,3-propane­di­amine and isonic is isonicotinate. One Cu atom links two platinum complex mol­ecules through coordination to two carboxyl­ate groups from the two platinum complex units, and the polymer has repeat zigzag units in which the Cu—Pt—Cu angle is 64.9°.

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The Fe atom in the low-temperature (173 K) structure of the title metal–organic chemical vapour deposition (MOCVD) precursor is octahedrally coordinated and the three chelate rings are found to be significantly non-planar, adopting a half-chair conformation with the Fe atom out of the plane. The structure exhibits only intramolecular C—H⋯O interactions.

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The title compound is found to exhibit a distorted trigonal–bipyramidal geometry at both SnIV atoms. The Sn—Cl—Sn angle involving the bridging chlorine ligand is 135.56 (5)°. The values of the Sn—Cl bond lengths in the bridge are 2.5704 (13) and 3.1159 (13) Å.

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The crystal structure of the title compound shows a distorted octahedral geometry for the Sn atom. As in 1:2 complexes of di­methyl­tin dihalides with N-methyl­pyrrolidinone (NMP), the coordination of the amide ligand to SnIV is realised via oxy­gen.

Acta Cryst. (2000). C56, e454
doi: 10.1107/S0108270100012476
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The NiII ion attains a trans-octahedral coordination with two bidentate phenyl­enedi­amine ligands and two chloride ions in the coordination sphere.

electronic papers (organic compounds)


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The title compound has a central double-bond length of 1.3694 (12) Å. The two benzene rings, lying on different sides of the 2-butenedioate main chain, are almost parallel to each other and nearly perpendicular to the main chain.

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The title compound is composed of a benzodiazepine fragment with a five-membered triazole ring fused on a seven-membered ring. The triazole ring, which has a nitrophenyl substituent, is planar and slightly twisted with respect to the nitrophenyl ring.

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The title compound is composed of a benzodiazepinone fragment with two five-membered rings (oxadiazole and cyclopentane) fused to the seven-membered diazepine ring. The oxadiazole ring, which bears a mesityl group, has a bipyramidal conformation, while the cyclopentane ring has an envelope conformation.

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The title compound was obtained by condensation between benzodiazepine and diethyl 2,3-epoxy-1,4-butanedioate. An oxazoline ring is fused on the benzodiazepine system and has an envelope conformation.

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The product of the reaction of 3-ethoxy­carbonyl­methyl-2-oxo-1,2-di­hydro­quinoxaline with bromide was dissolved in di­methyl­form­amide for further reaction with sodium azide in water at low temperature. The unexpected compound obtained has been structurally characterized. There is a short intramolecular contact between the N1 atom and a hydroxyl group [2.772 (4) Å]. Two intermolecular hydrogen bonds participate in the molecular packing.

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The structure of lophine peroxide was confirmed to be 2,4,5-tri­phenyl-4H-imidazol-4-yl hydro­peroxide and not the 2,5-endoperoxide. The asymmetric unit is composed of an O—H⋯N hydrogen-bonded dimer of lophine peroxide and a CH2Cl2 solvent mol­ecule.

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The structure of the title compound (a potential auxiliary in asymmetric alkyl­ation) comprises cations and anions, linked by Cl⋯H—N—H⋯Cl hydrogen bonds (in which the F atom does not participate) into an infinite chain. The absolute configuration (S) was confirmed. The five-membered heterocycle adopts an envelope conformation, with the fluoro­di­phenyl­methyl substituent in an equatorial orientation.

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Hydro­gen bonding in the three title compounds, (I>), (II>) and (III>), respectively, occurs between primary and quaternary amino, carboxylic acid and carbonyl groups of the dipeptides and the water solvate mol­ecules. The tryptophan ring portions pack in a herring-bone sheet fashion, with no significant hydrogen-bonding interactions.

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The title compound shows that the oxidative cyclization of 5-ethyl-3-(4-methoxy­benzyl­idene)­hydrazino-1,2,4-triazino­[5,6-b]­indole with ethanolic iron(II) chloride leads to the formation of linearly annelated species. The skeleton is approximately planar, except for the ethyl group.

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The title compound is an inhibitor of neuronal nitric oxide synthase and is also a reversible mono­amine oxidase B inhibitor. The planar benzeno­id N1H tautomer crystallizes as a dimer assisted by intramolecular N—H⋯N hydrogen bonding.

Acta Cryst. (2000). C56, e476
doi: 10.1107/S0108270100012026
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The structure of the title compound shows that the cation and the bromide anion are linked via the water mol­ecule through weak intermolecular hydrogen bonds.

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The title compound, obtained as a minor component following acetyl­ation and chromatographic fractionation of the mother liquor remaining after crystallizing castanospermine from extracts of Castanospermine australe seeds, is similar to previously determined australines, but with no intermolecular hydrogen bonding in the crystal.

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The two cyclo­hexene rings adopt sofa conformations and are attracted towards each other by O—H⋯O intramolecular hydrogen bonds. C—H⋯O interactions connect adjacent mol­ecules.

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The title mol­ecule is substantially planar. The phenyl and 3-chloro-4-fluoro­phenyl rings are on opposite sides of the C=N bond. There is an intermolecular C—H⋯F short contact and the mol­ecules are held together in layers parallel to the bc plane.

Acta Cryst. (2000). C56, e483
doi: 10.1107/S0108270100012257
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The relative configuration was determined for the title compound, which was obtained as a mixture of epimers. There are both intra- and intermolecular hydrogen bonds, the latter forming dimers around the crystallographic centres of inversion.

Acta Cryst. (2000). C56, e484
doi: 10.1107/S0108270100012506
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Analysis of the title bis-(−)-menthyl­carbonate derivative of trans-1,2-cyclo­pentane­diyl­bis(2-benzene­thiol), (II), determines the (−)-enantiomer of (II) to be S,S and the (+)-enantiomer to be R,R.

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In the title compound, the amide groups are rotated out of the C(ONH2)—C(HPh)—C(ONH2) plane by ca 25–47° and the phenyl ring is almost perpendicular to this plane. Intermolecular N—H⋯O hydrogen bonds form a three-dimensional network.

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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