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  • Springer  (140)
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  • 1
    Electronic Resource
    Electronic Resource
    Crystal structure of tetrakisdiphenylammonium hexadecachlorotetrabismuthate(III) (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 841-844 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; bismuth chloride complexes ; diphenylammonium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [(C6H5)2NH2]4 +[Bi4Cl16]4− crystallizes in the triclinic space group $$P\bar 1$$ witha=11.835(2),b=12.393(2),c=12.625(3)Å, α=108.37(3), β=108.69(3), γ=96.00(3)° andD c=2.135 g cm−3 forZ=1. The [Bi4Cl16]4− anion is a centrosymmetric cluster of four distorted edge-sharing BiCl6 octahedra. The ranges of the Bi−Cl bonds are 2.484(4)–2.606(3)Å for Bi−Cl(terminal), 2.691(3)–2.956(4)Å for Bi-Cl(µ2), and 2.960(3)–3.120(4)Å for Bi-Cl(µ3). The cations and anions are held in place by weak hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01671080
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure of a bulky cyclic sulfite (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 215-218 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclic sulfite ; pentacycloundecane-8 ; 11-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the cyclic sulfite derived from the reaction of thionyl chloride withendo-8-hydroxy-exo-8-(endo-8′-hydroxypentacyclo[5.4.0.0.2,6.03,10.05,9]undec-exo-8′-yl)pentacyclo-[5.4.0.0.2,6.03,10.05,9]undecane is reported. All bond lengths and angles are consistent with the strained cage geometry. A static disorder of the terminal oxygen was found to be present.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665171
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  • 3
    Electronic Resource
    Electronic Resource
    Structure of the pinacol formed via sodium-promoted reductive dimerization of 12-methyleneheptacyclo-[6.6.02,6.03,13.04,11.05,9.010,14]tetradecan-7-one (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 417-420 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of a methyleneheptacyclo-[6.6.02,6.03,13.04,11.05,9.010,14]tetradecanone possesses a conformation in which equivalent groups on the pinacol carbon are virtually perpendicular to each other. This rotation minimizes steric interactions, thus the geometries of all the fragments in the molecule are within expected values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665280
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 1-vinyl-3-methyl-imidazolium iodide, C6H9N2I (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 601-603 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; imidazolium ; vinyl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes with two independent molecules in the unit cell. The two molecules arecis-trans isomers. Crystal data: orthorhombic, P212121,a=7.0417(6),b=9.5341(9),c=25.411(2) Å,Z=8. The crystal structure has been solved by automated Patterson methods and refined toR=0.024 for 1843 observed reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01667031
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular structure of 3-(3-oxo-bicyclo[2.2.1]hept-5-en-2-yl)-oxirane-2-carboxylic acid methyl ester (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 81-84 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; epoxy ester
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an epoxy ester is described. The structure has been solved by vector search methods and refined by least squares methods toR 1=0.0372 [I〉2σ(I)]. The structure consists of two independent molecules in the asymmetric unit. These molecules are chemically the same. Crystal data: C11H12O4, triclinic, space group $$P\bar 1$$ ,a=10.324(3),b=10.553(7),c=10.869(5)Å, α=61.77(4), β=88.64(4), γ=88.16(6)°,V=1042.7(9)Å3,Z=4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02018702
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal structure of a highly hydrated tristrontium phosphate, Sr9(PO4)6·16H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 341-346 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated phosphate ; layer-type structure ; strontium phosphate ; strontium phosphate hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of a highly hydrated tristrontium phosphate, nonastrontium hexakis(phosphate) hexadecahydrate, Sr9(PO4)6·16H2O, has been determined by single crystal X-ray diffraction. The crystals are monoclinic,a=15.203(2),b=6.488(1),c=18.984(7) Å, β=98.42(2)o, space groupP2/c (No. 13),Z=2,V=1852.3 Å3,d c =2.951 Mg·m−3. The structure was refined by full-matrix least-squares techniques toR=0.038,R w =0.051, for 2329 reflections with I≥3σ(I). The structure can be described in terms of a layer-type arrangement parallel to (100). One layer consists of a compact assembly of columns of Sr and PO4 ions in a pseudohexagonal arrangement resembling an apatitic structure. A second layer containing all the water molecules and one PO4 ion that occupies the interstitial space may be referred to as the hydrated layer. The structure has an overall similarity to that of octacalcium phosphate and can be considered as a model for amorphous calcium phosphate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01677098
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular structure of [(tBu)2Al(μ-NHtBu)]2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 563-567 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; amide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [(tBu)2Al(μ-NHtBu)]2 has been determined. The unit cell contains two independent molecules with only slight variation in the orientation of thetert-butyl ligands. Crystal data: Triclinic, $$P\bar 1$$ ,a=9.0138(6),b=10.2944(8),c=15.791(1) Å, α=91.262(6), β=89.822(6), γ=106.141(6)°,V=1407.2(2) Å3,Z=2,R=0.039,R w=0.041.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668416
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal structure of 5-(p-methoxyphenylamino)indane and AM1 calculations on N-arylamines derivatives, precursors of phenothiazine drugs (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 735-739 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; diphenyl amines ; AM1 calculations ; phenothiazines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structural determination by X-ray crystallography of the titled N-arylamine 4a, as well as AM1 calculations on a series of derivatives (4b–c, 5a–c), are reported. The compound 4a is monoclinic P21/c with a = 7.656(3), b = 23.655(5), c = 7.686(9) Å, β = 112.59(6)°, V = 1285.2(2) Å3 and Z = 4. This structure has been used as a template for the building of some others derivatives used for AM1 calculations. The results show that the cyclization position on the aromatic rings, which can lead to two regioisomers, depends on the nature of the benzylic substituants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021860410863
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  • 9
    Electronic Resource
    Electronic Resource
    Synthesis, characterization, and X-ray crystal structure of di-(2,4-imidazolidinedione-5-ethyl)disulfide, C10H14N4O4S2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 761-765 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; noncentrosymmetric ; disulfide ; imidazolidinedione ; homocystine hydantoin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Di-(2,4-imidazolidinedione-5-ethyl)disulfide or homocystine hydantoin, C10H14N4O4S2 (I), crystallizes in the non-centrosymmetric space group P21 (No. 4) with two molecules in the unit cell with a = 7.132(1), b = 9.282(2), c = 10.770(2) Å and β = 105.68(1)°. The two imidazolidinedione rings are planar with a dihedral angle of 46.9°. The rings are joined by a diethyl disulfide bridge at chiral centers on the rings. The C-S-S-C torsion angle is −80°(−sc). The absolute stereochemistry of the chiral centers was determined to be (5S, 5′S), η = + 0.92 (11). Important bond distances include: S-S = 2.022(4); S-C (mean) = 1.809(8); and C=O (mean) = 1.224(7) Å. The compound is stabilized by a network of intermolecular carbonyl-to-amine hydrogen bonding and van der Waals cohesive forces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021816628610
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  • 10
    Electronic Resource
    Electronic Resource
    Crystal structure of a macrocyclic tetraamine isocyanato zinc(II) complex (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 831-834 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic tetraamine ; isocyanato zinc(II) complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex, [Zn(L)(NCO)]Cl · 3H2O (1) (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane), has been synthesized and structurally characterized. 1 crystallizes in the monoclinic system, space group P21/n with a = 10.530(3), b = 9.315(2), c = 27.188(3) Å, β = 92.58(1)°, V = 2664.1(9)Å3, and Z = 4. The zinc atom is in a distorted squarepyramidal environment with the four nitrogen atoms of the macrocycle and one nitrogen atom of the isocyanate ligand.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021831921283
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  • 11
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of macrocyclic nickel(II) complex bridged by chromate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 867-870 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic nickel(II) complex ; chromate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel compound catena-(μ-CrO4-O,O′)[Ni(L1)Ni(L2)] 3H2O (1) (L1 = 3,5,10,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane and L2 = 2,5,9,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane) has been synthesized for the first time and structurally characterized. 1 crystallizes in the triclinic space group Pī with a = 9.623(1), b = 10.084(1), c = 12.723 (3) Å, α = 66.74(2), β = 75.20(1), γ = 72.02(1)°, V = 1066.2(3) Å3, and Z = 2. The coordination environment around the Ni(II) ions is an axially elongated octahedron with the secondary amines of the isomeric ligands and two oxygen atoms of [CrO4]2−.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022890217250
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  • 12
    Electronic Resource
    Electronic Resource
    Synthesis, characterization, peripheral studies, and structural analysis of E-4-(N-methylanilino)-3-pentene-2-one, C12H15NO (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 899-903 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; ir/nmr ; β-amino-α ; β-unsaturaled ketone ; noncentrosemmtric ; enamino ketones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystallographic structural refinement of E-4-(N-methylanilino)-3-pentene-2-one (I) has been carried out by means of three-dimensional single-crystal X-ray diffractometry. The title compound crystallizes in space group C2 (No. 5,Z = 4). The lattice constants are a = 21.543(4), b = 6.433(1), c = 8.019(2) Å, and β = 97.82(3)°. Characterizations include physical property determinations and spectrometric identifications employing IR, 1H and 13C NMR, and X-ray powder analyses. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances and angles are presented and discussed as well as synthesis and peripheral studies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022802619976
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  • 13
    Electronic Resource
    Electronic Resource
    The structure of N-(1H-benzo[d]imidazol-2-ylmethyl)-N-(2,6-dichlorophenyl)amine (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 145-147 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; benzimidazole ; antimicrobial activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The N-(1H-benzo[d]imidazol-2-ylmethyl)-N-(2,6-dichlorophenyl)amine, C14H11N3Cl2, M r = 292.17, crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 10.707(2), b = 9.615(2), c = 25.944(6) Å. The benzimidazole ring system is planar and makes a dihedral angle of 77.8(1)° with the phenyl ring. The structure is stabilized by an N–H···N hydrogen bond.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022497931783
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  • 14
    Electronic Resource
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    Synthesis and structural characterization of a novel polymeric praseodymium(III) complex with a new flexible double betaine (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 177-183 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; praseodymium(III) carboxylate complex ; double betaine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Pr(III) complex with a new double betaine, namely [{Pr(L1)1.5(H2O)2} n ][ClOli4]3 n ·nH2O (1) (L1 = 1,4-diazoniobicyclo[2,2,2]octane-1,4-dipropionate), has been synthesized and characterized by X-ray analysis. In the title complex, the Pr(III) atom is nine-coordinated by seven oxygen atoms from five L1 ligands and two aqua ligands. Each pair of adjacent praseodymium(III) atoms is linked by a pair of μ3 chelating and bridging carboxylate groups, thus forming an infinite metal···metal chain running parallel to the a direction, and such chains are cross-linked by flexible backbones of L1 ligands into a three-dimensional network with the perchlorate anions and lattice water molecules accommodated in the interstitial space. The title complex crystallizes in the monoclinic space group P21/n with a = 8.085(2), b = 14.316(3), c = 29.775(6) Å, β = 103.04(3)° and Z = 4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022414109261
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  • 15
    Electronic Resource
    Electronic Resource
    Crystal structures of three substituted pentacyclo[5.4.0.02,6.03,10.05,9]undecanes (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 251-258 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structures of three compounds formed via ultimate nucleophilic attack of unsaturated hydrocarbon fragments are reported. Geometries of the bis(vinyl)-, mono(vinyl), and bis(ethynyl)-substituted PCU species are unexceptional. The crystal structures are dictated by the availability of intermolecular hydrogen bonding.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021893001351
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  • 16
    Electronic Resource
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    Molecular structure and absolute configuration of (+)-(1R, 2S, 6R, 7S, 1′R)-5-(1′-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 497-499 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (+)-(1R, 2S, 6R, 7S, 1′R)-5-(1′-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Based on the known absolute configuration (R) of the α-phenylethylamine moiety the X-ray analysis revealed the absolute configuration of the title compound. The structure was refined to R 1 = 0.0298 for 1950 reflections (with I 〉 2σ(I)). Crystal data: C18H19NO, monoclinic, space group P21, a = 6.7406(4), b = 9.959(2), c = 11.3123(8)Å, β = 102.969(5), V = 740.0(2)Å3, and Z = 2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021733108852
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  • 17
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    Molecular structure and absolute configuration of (−)-(1R, 2S, 6R, 7S, 2′S)-5-(2′-hydroxymethylpyrrolidin-1′-yl)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 493-495 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; dynamic kinetic resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (−)-(1R, 2S, 6R, 7S, 2′S)-5-(2′-hydroxymethyl-pyrrolidin-1′-yl)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Knowing the absolute configuration of the prolinol moiety (S) the X-ray diffraction study established the absolute configuration of the title compound. The structure was refined to R 1 = 0.0322 for 1237 reflections (with I 〉 2σ(I)). Crystal data: C15H19NO2, monoclinic, space group P21, a = 6.0757(4), b = 11.3473(5), c = 9.5114(7)Å, β = 104.686(6)°, V = 634.32(7)Å3, and Z = 2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021781024782
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  • 18
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    The crystal structure of 5α,9α-peroxyergosta-7,22-dien-6-one-3β-ol acetate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 239-241 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; ergosterol peroxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Ergosterol acetate, in pyridine, reacts with hydrogen peroxide and catalytic amounts of FeCl3 to afford the unusual product 5α,9α-peroxyergosta-7,22-dien-6-one-3β-ol acetate. The peroxide, in the title structure, is seen to bridge the C5 and C9 positions of the sterol backbone. Crystal data: C30H44O5, orthorhombic, P212121, a = 6.552(2), b = 11.048(8), c = 37.60(2), V = 2772(3)Å3, Z = 4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022486730643
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  • 19
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    The crystal structure of hexabenzoylhexaazaisowurtzitane (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 593-596 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; cage compound ; hexabenzoylhexaazaisowurtzitane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an interesting cage compound is described. Crystal data: C48H36N6O6·(CH3)2CO; monoclinic; space group: P2 1 /n; a = 14.948(3) Å, b = 15.079(3) Å, c = 19.539(4)Å, β = 93.93(3)°, V = 4394(2)Å3; and Z = 4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022452707772
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  • 20
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    Structural study of the molecular complex in crystals of brucine with pantolactone (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 121-125 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; brucine ; pantolactone ; molecular complex ; chiral resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract We have determined an X-ray crystal structure, a = 12.482(1), b = 14.349(1), c = 14.342(1) Å, orthorhombic, P212121 for a molecular complex of brucine with pantolactone. The crystal structure is composed of corrugated sheets of brucine molecules containing the guest pantolactone molecules. The conformational twist of the pyrrolidine ring in brucine may probably be important in projecting the amine N2 to provide a strong and specific binding site for a chiral complexation. The pseudo-equatorial orientation of the hydroxyl group of the pantolactone anchors itself for binding via hydrogen bonding. In the crystal packing, the pantolactone molecules form helices and the brucine molecules are attached to these helices by O=H···N hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009543903373
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  • 21
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    Highly stereoselective sodium borohydride promoted reduction ofendo-5-acetyl-1,2,3,4-tetrachloro-7,7-dimethoxynorborn-2-ene (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 657-660 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; norbornene ; stereoselective reduction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Racemicendo-5-acetyl-1,2,3,4-tetrachloro-7,7-dimethoxynorborn-2-ene was stereoselectively reduced by sodium borohydride to give only theS,S orR,R diastereomers. The crystal structure of the product displays no unusual features.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665972
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    Structure of 2-acetoxy-1,2-di(1-adamantyl)ethanone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 291-294 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,2-di(1-adamantyl)ethene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of 2-acetoxy-1,2-di(1-adamantyl)ethanone is reported. The steric requirements of the two adamantyl groups affect the structure in three ways—a slight elongation of the central bond, a small expansion of the angles about the central bond, and a conformation in which the C(sp2)-connected adamantyl group virtually bisects the large substituents attached to the sp3 carbon.
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    Structure of a PCU-derived pinacol formed via sodiumpromoted reductive dimerization of pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione monoethylene ketal (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 517-520 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of pentacyclo[5.4.0.02,6.-03,10.05,9]undecane-8,11-dione monoethylene ketal possesses a conformation, dictated by intramolecular hydrogen bonding, that lies midway between eclipsed and staggered. The C−C and C−O distances in the pinacol unit are, respectively, longer and shorter than usual, and all parameters are as expected.
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    Crystal and molecular structure determination, TGA-DTA, and infrared and Raman spectra of rubidium nitroprusside, Rb2[Fe(CN)5NO] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 325-330 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; rubidium nitroprusside ; IR ; Raman ; thermal analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Rb2[Fe(CN)5NO], crystallizes in the space group P212121, witha=5.687(1),b=15.956(2),c=12.645(3) Å, andZ=4. Anions are in equivalent C1 sites (one per asymmetric unit) and are slightly distorted octahedra (C4v ideal symmetry). TGA and DTA curves and vibrational (infrared and Raman) spectra of Rb2[Fe(CN)5NO] were obtained. Results are interpreted in view of the crystal structure of the compound and the behavior of related substances.
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  • 25
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    Thermodynamic vs. kinetic control in the Diels-Alder cycloaddition of cyclopentadiene to 2,3-dicyano-p-benzoquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 281-286 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclopentadiene ; 2,3-dicyano-p-benzoquinone ; Diels-Alder reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diels-Alder cycloaddition of cyclopentadiene (1a) to 2,3-dicyano-p-benzoquinone (2a), when performed in methanol solvent at ambient temperature, proceeds with kinetic control to afford 1α,4α,4aβ,8aβ-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-4a,8a-dicarbonitrile (7, 77% yield). However, when this cycloaddition is performed by refluxing an equimolar solution of1a and2a in benzene for 3 h, the product of thermodynamic control, i.e., 1α,4α,4aα,8aα-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-6,7-dicarbonitrile (3a) is obtained in 64% yield. The structure of3a was confirmed by an analysis of the reduced intramolecular photocyclization product,9.
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    Crystal and molecular structure of (2E,4S,10R)-4-hydroxy-2-undecen-10-olide (nor-patulolide C), C11H18O3 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 305-308 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; undecen-olid ; nor-patulolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=7.7976(2),b=7.8288(2),c=8.9791(4) Å, β=90.331(4)o, Z=2. The crystal structure has been solved by vector search methods and refined toR=0.042 for 1798 observed reflections.
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    Crystal and molecular structure of diphenylphosphinylacetic acid (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 361-364 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; carboxylic acid ; phosphine oxide ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diphenylphosphinylacetic acid crystallizes in the monoclinic space groupP2l/n with unit cell dimensionsa=5.6875(7),b=17.049(4),c=13.471(2) Å, β=93.36(1)° and Z=4. The molecular packing consists of hydrogen bonded chains arising from intermolecular interactions between a carboxylic acid hydroxyl group and an oxygen of an adjacent phosphine oxide moiety.
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    Tetracyclo[6.3.0.04,11.05,9]undecane-2,7-dione (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 425-428 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tetracyclo[6.3.0.04,11.05,9]undecane-2,7-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound crystallizes in the triclinic space group, $$P\bar 1$$ , witha=6.7702(4),b=7.0180(4),c=9.1960(7) Å, α=92.457(6), β=96.150(6), γ=93.444(5)°, andZ=2. The structure contains a rather short intramolecular H...H contact of 2.26(4) Å.
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  • 29
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    Crystal structure of strontium potassium arsenate octahydrate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 741-746 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated ions ; ionic hydration ; strontium arsenate ; struvites ; struvite-type structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of strontium potassium arsenate octahydrate, SrKAsO4·8H2O, has been determined by single crystal X-ray diffraction. The crystals are tetragonal, a = 7.144(1), c = 23.613(2) Å, space group I41md (No. 109), Z = 4, V = 1205.1(1) Å3, and d c = 2.258 g cm−3. All cations and anions in this compound are completely surrounded by water molecules. Sr2+ and K+ ions are each coordinated to eight water molecules arranged in an approximately square antiprism. The [Sr(H2O)8]2+ polyhedron shares one face of four water molecules with a [K(H2O)8]+ polyhedron forming O4-Sr-O4-K-O4 polyhedra. The O4-Sr-O4-K-O4 units are linked together through a pair of edge-sharing linkages of the outer water molecules, alternating along the a-axis and b-axis. The hydrated cation polyhedra appear to define the host lattice, which accommodates the AsO 4 3- ion in the interstitial space. The environment of the AsO 4 3- ion consists of 16 water molecules; each oxygen atom is the acceptor in hydrogen bonds from four water molecules. The pair distances associated with this environment may be used in investigations of the structure of hydrated 4 n- ions in solutions. Each water molecule is coordinated to one Sr and one K, and hydrogen bonded to two O atoms of two different AsO 4 3- ions. There is no hydrogen bonding between water molecules.
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    Crystal structures of a series of 3,7-bis-(arylazo)-1,3,5,7-tetraazabicyclo[3.3.1]nonanes (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 797-809 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; bicyclononane ; triazene ; bis-triazene ; nitrile substituent ; nitro substituent ; trifluoromethyl substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a series of 3,7-bis(arylazo)-1,3,5,7-tetraazabicyclo[3.3.1] nonanes (1a–d) have been determined by single crystal X-ray diffraction analysis. All four compounds have the same feature, that the tetraazabicyclononane unit assumes a cage-like structure with the aryltriazene moieties lying parallel to one another so that the aryl rings are held together by π – π stacking. Crystal data: 1a C17H18N10O4, triclinic, space group P − 1, a = 9.8899(10), b = 13.0845(13), c = 16.458(2) Å, α = 94.095(2)°, β = 107.004(2)°, γ = 111.027(2)°, V = 1863.5(3) Å3 and Z = 4; 1b, C19H18F6N8, orthorhombic, space group Pbca, a = 15.3210(8), b = 10.9512(6), c = 24.5698(13) Å, V = 4122.4(4) Å3 and Z = 8; 1c C19H18N10, monoclinic, space group P21/n a = 6.3742(6), b = 13.7343(13), c = 21.542(2)Å, β = 97.738(2)°, V = 1868.8(3) Å3, and Z = 4; 1d, C19H18N10, monoclinic, space group P21/c, a = 18.205(2), b = 17.398(2), c = 12.784(12) Å, β = 109.480(2)°, V = 3818.0(6) Å3, and Z = 8.
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    Characterization and structural analyses of trimethoxy and triethoxybenzo[b]thiophene (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 289-295 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo [b] thiophene ; estrogen receptor ; tubulin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo [b] thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(3′,4′,5′-trimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(3′,4′,5′-triethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to as I and II, respectively) crystallize in the triclinic centrosymmetric space group $$P \bar 1$$ (No. 2, C1) with two formula units per cell with a = 6.842(1) Å, b = 12.602(2) Å, c = 13.815(2) Å, α = 94.80(1)°, β = 98.27(2)°, and γ = 100.59(2)° and a = 10.600(1), b = 11.415(2), c = 12.137(2) Å, α = 94.57(1)°, β = 101.18(1)°, and γ = 110.45(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged to R = 0.039 and 0.068. The structures differ in the orientation of the trimethoxy and triethoxy groups of the benzoyl ligands. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances, angles, and torsion angles are tabularized as well as reference to the synthesis of the title compounds and peripheral studies.
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    Synthesis and crystal structure of a polymeric erbium(III)–sodium(I) coordination complex of picolinic acid N-oxide (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 413-418 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; erbium(III)–sodium(I) carboxylate complex ; picolinic acid N-oxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new Er(III)–Na(I) coordination polymer of stoichiometry [NaEr2L5(H2O)6(NO3)](NO3)·3.5H2O (HL = picolinic acid N-oxide) has been synthesized and characterized by single-crystal X-ray analysis. Crystals are triclinic, PĪ with a = 9.823(2), b = 12.453(2), c = 20.643(4) Å; α = 98.49(3), (β = 101.40(3), γ = 108.69(3)°; V = 2284(1) Å3; Z = 2. Of the two independent eight-coordinate erbium(III) ions in this complex, one is surrounded by four bidentate chelating L ligands, and the other by one bidentate chelating L ligand, four aqua ligands and two anti-carboxylate oxygen atoms from two neighboring [ErL4] units. The sodium(I) ion is in a distorted octahedral environment, being coordinated by a unidentate nitrate anion, three aqua ligands and two anti-carboxylate oxygen atoms from two adjacent [ErL4] units. The complex is built from zigzag chains of syn-anti carboxylate-bridged erbium(III) moieties directed in the a direction, which are cross-linked pairwise by aqua-bridgeddimericsodium(I) units. The resulting composite polymeric chains are further connected by hydrogen bonds to form a three-dimensional network.
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    Crystal structure and two-stage hydrolysis of dimethoxo (meso-tetra(4-methoxyphenylporphyrinato))tin(IV), Sn(tmpp)(OMe)2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 481-486 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tin porphyrin ; two-stage hydrolysis ; methanolate ; trans equivalent axial ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In this work, we determine the crystal structure of dimethoxo(meso-tetra(4-methoxyphenylporphyrinato))tin(IV), Sn(tmpp)(OMe)2 (1). Experimental results indicate that the tin atom has an octahedral geometry. The geometry around the tin center has Sn(1)–O(5) = 2.020(6), Sn(1)–O(6) = 2.003(7) Å and an average Sn(1)–N = 2.10(1) Å. The two methoxo groups are unidentately coordinated to the tin(IV) atom. Two-stage hydrolysis of Sn(tmpp)(OMe)2 in CDCl3 was observed by 1H and 13C NMR spectroscopy. Compound (1) crystallizes in the space group P21/n with a = 14.7492(1), b = 19.2022(3), c = 16.0806(2) Å, β = 94.104(1)°, and Z = 4.
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    Synthesis and structural characterization of a novel polymeric gadolinium(III)–copper(II) complex of iminodiacetic acid (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 475-479 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; gadolinium(III)-copper(II) complex ; iminodiacetic acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Gd2Cu3 complex of iminodiacetic acid (H2L1=NH{CH2COOH}2), namely, Gd2Cu3(L1)6, 1, has been synthesized and structurally characterized. In the title complex, the Gd3+ ion is nine-coordinated by six O atoms from three bidentate chelating carboxylate groups and three O atoms from three anti-anti bridging carboxylic groups of six L1 ligands; the Cu2+ ion is six-coordinated by four O and two N atoms from two chelating L1 ligands. Each pair of Gd(III) atoms is bridged by three L1 ligands, each of which also chelates with one copper(II) ion, thus forming a Gd2Cu3 cluster unit. Such cluster units are cross-linked by flexible L1 ligands into a three-dimensional coordination framework. The title complex crystallizes in the trigonal space group P-3c1 (No. 165) with a = b = 13.433(4), c = 14.770(6) Å; V = 2308(1) Å3; Dcalca = 1.859 g cm−3; Z = 2.
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    Structure of a deaza dimer of 4-methyl-3H-1,2,4-triazole-3,5(4H)-dione (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 15-18 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; dimer ; triazole
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/n; a = 9.0024(5), b = 5.8135(3), c = 15.2232(8) Å, β = 91.153(4)° Z = 4; and R = 0.050 based on 853 observed, unique reflections. The structure consists of two fused five-membered triazole rings, oriented relative to each other at 152°.
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    Crystal structures of two substituted biphenyl derivatives: 5,5′-di t-butyl-2-2′-biphenyldiol and 5,5′-dimethyl-2,2′-biphenyldiol (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 157-161 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; biphenyl ; mutual orientation ; strong H-bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 5,5′-Di t-butyl-2,2′-biphenyldiol (I), C20H26O2, crystallizes in the orthorhombic space group P212121 with a = 18.243(2), b = 9.947(2), c = 9.685(3) Å, and Z = 4; 5,5′-dimethyl-2,2′-biphenyldiol (II), C14H14O2, crystallizes in the monoclinic space group P21/c with a = 9.959(2), b = 7.932(3), c = 15.392(2) Å, β = 105.43(2)°, and Z = 4. The aromatic rings are tilted by 52.7(1) and 43.8(1)° to each other in compounds (I) and (II), respectively. Strong intra- and inter-molecular H-bonds connect the molecules in the crystals.
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    Synthesis, spectroscopic studies, and crystal structure of tris(tetra-n-butylammonium) hexakisisothiocyanatoindate(III) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 317-321 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; indium complexes ; isothiocyanate complexes ; octahedral coordination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction of a 1:10 molar ratio between indium chloride and tetra-n-butylammonium thiocyanate in ethanol affords the complex [(n-C4H9)4N]3[In(NCS)6] (1), the structure of which has been established by X-ray diffraction. This compound crystallizes in the cubic space group Pa3¯ with eight formula units in the unit cell. The formula unit consists of three separate cationic tetra-n-butylammonium groups and an independent hexakisisothiocyanatoindium anionic group. The six near linear thiocyanate ligands coordinate octahedrally through the nitrogen atom to the indium metal center. The coordination of the n-butyl groups to the ammonium-nitrogen atom is tetrahedral. The complex has also been characterized by IR, 1H and 13C NMR, physical properties, and X-ray powder analysis.
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    Crystal structures of a series of 3,8-di[-2-aryl-1-azenyl]-1,3,6,8-tetraazabicyclo[4.4.1]undecanes (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 145-156 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; bicycloundecane ; triazene ; bis-triazene ; nitro substituent ; carboalkoxy substituent ; π–π stacking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a series of 3,8-di[-2-aryl-1-azenyl]-1,3,6,8-tetraazabicyclo[4.4.1]undecanes (1–5) have been determined by single crystal X-ray diffraction analysis. In all five compounds, the tetraazabicycloundecane portion of the molecule assumes a cage-like, folded structure with the aryltriazene moieties aligned approximately parallel; the structure is held in the folded configuration by either intramolecular or intermolecular π–π stacking forces. Crystal data: 1 C19H22N10O4, monoclinic space group P21/c, a = 10.1846(7), b = 9.9556(7), c = 20.819(2) Å, β = 98.725(1)°, V = 2086.5 (3) Å3, Z = 4; 2 C23H28N8O4, triclinic, space group Pī, a = 6.7064(7), b = 12.9662(14), c = 14.054(2) Å, α = 94.796(2), β = 91.621(2), γ = 104.836(2)°, V = 1175.7(2) Å3, Z = 2; 3 C19H22N10O4, monoclinic, space group P21/c, a = 14.237(2), b = 13.520(2), c = 11.5805(12) Å, β = 113.514(2)°, V = 2044.0(4) Å3, Z = 4; 4 C21H22N10, monoclinic, space group C2/c, a = 54.247(3), b = 11.5531(7), c = 12.9670(7) Å, β = 95.710(1)°, V = 8086.4(8) Å3, Z = 16; 5 C25H32N8 04, monoclinic, space group P21/c, a = 10.2908(7), b = 16.5687(12), c = 15.1662(10) Å, β = 94,188(1)°, V = 2579.0(3) Å3, Z = 4.
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    Synthesis and crystal structure of 4,5-dibromo[2.1.1]triblattene (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 351-354 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; dibromotriblattene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of 4-bromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (1) with Br2—CCl4 afforded 4,4,5-tribromopentacyclo[7.3.0.02,7.03,11.06,10]dodecane (2) in 89–94% yield. Subsequent treatment of 2 with KOt-Bu-t-BuOH resulted in competitive elimination of the elements of HBr and of Br2 with concomitant formation of 4,5-dibromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (3, 76%) and 1 (17%), respectively. The structure of 3 was established unequivocally via application of X-ray crystallographic methods. Crystal data for 3: monoclinic, C2/c, a = 9.895(1), b = 9.0963(7), c = 12.471(1) Å, β = 106.875(8)°, z = 4.
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    Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1, 4-dihydropyridine-3-carboxylate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 237-243 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; AM1 ; x-ray diffraction ; dihydropiridines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R1 = 0.0470 for 2665 reflections (with I 〉 2σ(I)). Crystal data: C15H13C12NO3, monoclinic,space group P21/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions.
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    Synthesis and crystal structure of a tetranuclear manganese(IV) cluster [L4Mn4O6](ClO4)4·2H2O (L = 1,4,7-triazacyclononane) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 251-254 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; manganese(IV) cluster ; adamantane-shaped complex ; tetranuclear complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A tetranuclear manganese (IV) complex, [L4Mn4O6](ClO4)4·2H2O (1), with 1,4,7-triazacyclononane (L) as the capping ligands, has been synthesized and characterized by X-ray diffraction; monoclinic, space group P21/n with a = 21.335(6) Å, b = 11.387(3) Å, c = 21.788 (6) Å, β = 111.410 (6)°, V = 4928 (2) Å, Z = 4. Each manganese atom has a distorted octahedral environment comprised of three facially coordinated amine nitrogen atoms and three oxygen atoms, and the cation is an idealized tetrahedron. The Mn4O6 4+ cation corresponds to an adamantane skeleton.
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    Structure of a C2-symmetric bis(benzyloxy)trishomocubanone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 747-750 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; trishomocubanone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of a bis(benzyloxy)trishomocubanone with molecular C2 symmetry reveals that substitution of benzyloxy groups has little effect on the trishomocubane cage.
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    Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 237-240 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,3-oxazoline-2-thione ; resonance structures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound C13H13NO3S2 crystallizes in the triclinic space group $$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths.
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    Synthesis and structure ofexo-11-cyano-endo-11-(trimethylsilyloxy)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 267-271 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecan-8-one ; pentacycloundecane-8,11-dione
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal structure of an asymmetric pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8,11-dione derivative is reported, in which Me3SiCN has been added across one of the keto groups. The cage structure demonstrates the expected effects of this addition.
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    Structure of the product formed via Cu(I)-promoted oxidative dimerization ofexo-8-ethynylpentacyclo[5.4.0.02,6.03,10.05.9]undecan-endo-8-ol (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 543-547 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; diyne ; oxidative dimerization
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The structure consists of two acetyl-substituted PCU cages linked by a diyne fragment. The conformation about the linker is midway between staggered and eclipsed, and the acetyl groups are somewhat distorted due to the proximity to the bulky cage units.
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  • 46
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    Crystal structure oftrans-tetrachlorobis[2-(2-1H-imidazolyl)-1H-imidazolium]cadmium(II), [Cd(H3biim)2Cl4] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 695-699 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 2,2'-bi-1H-imidazole ; cadmium chloride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction between cadmium(II) chloride and 2,2'-bi-1H-imidazole (H2biim) in an acidic solution affords [Cd(H3biim)2Cl4] (H3biim=2-(2-1H-imidazolyl)-1H-imidazolium) in 63% yield. The compound crystallizes in the triclinic space groupP1, wherea=8.072(2),b=8.100(2),c=8.593(2) Å, α=75.89(2), β=62.94(2), γ=63.29(1)°,V=446.4(2) Å3, andZ=1. The central Cd atom exhibits an octahedral geometry composed of a Cl4N2 core. The Cd-N bond distance is 2.392(2) Å. Cd−Cl distances are 2.5919(9) and 2.671(1) Å.
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    X-ray structures of two methoxybenzo[b]thiophenes (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 801-806 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo[b]thiophene ; estrogen receptor ; tubulin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo[b]thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(4′-hydroxy-3′, 5′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(2′,6′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to asI andII, respectively) crystallize in the monoclinic centrosymmetric space groupP21/n (No. 14, C 2h 5 ) with four formula units-per cell witha=6.866(1),b=28.638(2),c=11.830(2) Å, and β=105.52(1)° anda=9.328(1),b=7.977(1),c=29.650(4) Å, and β=97.87(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged toR=0.046 and 0.031. The structures differ in the positioning of the dimethoxy groups of the benzoyl ligands and the addition of a hydroxyl group inI. The molecules in the crystal lattice are held together by van der Waals forces plus the addition of hydrogen bonding in compoundI. Selected bond distances and angles and torsion angles are tabularized.
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    Reaction of vinylmagnesium bromide with hexacyclo[10.2.1.02,11.04,9.04,14.09,13]pentadeca-5,7-diene-3,10-dione: Transannular hemiketal formation (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 429-433 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hexacyclopentadeca-5,7-diene-3,10-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction between vinylmagnesium bromide and the cage dione leads to attack of only one equivalent of Grignard and intramolecular nucleophilic attack on the second ketone. The product compound crystallizes in the monoclinic space group, P21/a, witha=9.509(1),b=11.071(2),c=12.492(4) Å, β=104.32(2)°, andZ=4.
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    The crystal and molecular structure of 6,8,15,16b,16c,17-hexahydro-16b,16c-diphenyl-7H,16H-6a,7a,15a,16a-tetraazanaphtho[5,6]azulano[2,1,8-ij]naptho[f]azulene-7,16-dione (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 365-368 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; receptor ; clip shaped molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a clip containing molecule is described. The structure was solved by vector search methods and refined by least squares methods toR l=0.0768 [I〉2σ(I)]. Crystal data: C40H30N4O2·HCCl3, triclinic, space group $$P\bar 1$$ ,a=9.302(2),b=12.981(2),c=15.765(2)Å, α=65.91(2)°, β=76.40(2)°, γ=80.15(1)°,V=1682.9(4)Å3, Z=2.
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    Synthesis and X-ray analysis of 1-((1S)-phenylethyl)-azetidine-(2R)-piperidinamide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 639-642 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; chiral auxiliaries
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal and molecular structure of a new azetidine-2-carboxylic amide derivative is described. The structure was solved by direct methods and refined by least squares methods toR1=0.0393 for 4264 reflections (withI〉2σ(I)) The structure consists of two independent molecules which are chemically the same with slight differences in geometry. Crystal data: C17H24N2O, monoclinic, space groupP21,a=8.3782(4),b=20.0342(13),c=9.7769(8) Å, β=109.687(6)°,V=1545.1(2)Å3,Z=4.
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    Crystal structures of two 1,2-bis-(1-aryl-3-methyltriazene-3-yl-)ethanes with aryl substituents of opposite polarity (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 5-10 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; triazene ; bis-triazene ; nitrile substituent ; methoxy substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 1,2-bis-{1-(2-cyanophenyl)-3-methyltriazen-3-yl-}ethane (1) and 1,2-bis-{1-(2-methoxyphenyl)-3-methyltriazen-3-yl-}ethane (2) have been determined by single crystal X-ray diffraction analysis. Bis-triazene (1) exists as the “staggered” conformation in the solid state, with an anti-anti configuration around the N2–N3 bond of the triazene units, whereas 2 assumes a “gauche” conformation with the syn-syn configuration in the triazene units. Crystal data: 1 C18H18N8, triclinic, space group P −1, a = 6.108(2), b = 8.118(3), c = 9.600(4)Å, α = 101.37(7)°, β = 96.47(7)°, γ = 102.71(5)°, V = 449.1(3)Å3, Z = 2; 2 C18H24N6O2, monoclinic, space group P 21/n, a = 13.119(5), b = 7.745(2), c = 19.201(2)Å, β = 96.47(7)°, V = 1910.3(9)Å3, Z = 4.
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    Crystal structures of the hydrated disodium and paraquat salts of 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 39-46 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid ; 3,4,5,6-tetracarboxyacridine-1,8-disulfonate ; paraquat ; hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two hydrated salts of 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid, H2L, have been characterized by single-crystal X-ray analysis. Compound 1, Na2L·9 $$ - \frac{1}{2}$$ H2O, crystallizes in the monoclinic space group C2/c with a = 42.005(1), b = 6.838(1), c = 23.807 (1) Å, β = 122.71 (1)°, and Z = 8. Compound 2, (paraquat)L·2H2O, belongs to the triclinic space group $${P\bar 1}$$ with a = 9.940(1), b = 11.543(1), c = 14.033(1) Å, α = 105.45(1), β = 95.82(1), γ = 100.14(1)° and and Z = 2. All four carboxyl groups in the 3,4,5,6-tetracarboxyacridine-1,8-disulfonate dianion L2− are un-ionized. In 1 the distorted octahedrally coordinated sodium cations, the anions, and the lattice water molecules are joined together by hydrogen bonds to generate a three-dimensional network. In the crystal structure of 2, a host framework composed of L2− ions and water molecules accommodate the paraquat dications within two channel systems running parallel to the a and b axes.
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    Crystal structures of four dibromomethylene-functionalized cage compounds (1998)
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    Journal of chemical crystallography 28 (1998), S. 259-266 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; heptacyclotetradecane ; hexacyclotetradecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structures of four dibromomethylene-functionalized hexa- and heptacyclotetradecane cages are reported. 7-(Dibromomethylene)heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane (3): orthorhombic, Pnma, a = 14.744(1), b = 11.237(1), c = 7.4625(7) Å Z = 4; R = 0.0531 for 504 observed reflections. 7,12-Bis(dibromomethylene)heptacyclo[6.6.0.02,6.03,13-04,11 .05,9.010,14]tetradecane (4): monoclinic, I2/a, a = 11.257(1), b = 9.5844(8), c = 13.884(2) Å, β = 92.254(8)° Z = 4; R = 0.0413 for 663 observed reflections. 10,14-bis(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane (6): monoclinic, P21/n, a = 8.118(1), b = 15.273(4), c = 12.826(3) Å, β = 104.20(1)° Z = 4; R = 0.0384 for 1392 observed reflections. 14-(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecan-10-one (7): monoclinic, P21/n, a = 8.2879(7), b = 15.273(1), c = 10.0565(9) Å, β = 92.271(8)° Z = 4; R = 0.0320 for 1402 observed reflections. The functional groups lead to slight shortening of bond lengths.
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    A dinuclear cyano-bridged complex based on hexacyanoferrate(III) and samarium(III) nitrate: synthesis and crystal structure (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 303-307 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; samarium(III) complexes ; iron(III) complexes ; cyanide-bridges ; dinuclear complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new complex, [Sm(DMF)4(H2O)4Fe(CN)6]·H2O (DMF = N, N-dimethylformamide), has been synthesized and characterized by X-ray single crystal structure and thermogravimetric analyses. The complex crystallizes in the P21/n space group, with lattice parameters a = 17.583(4) Å, b = 8.870(2) Å, c = 19.845(6) Å, β = 95.98(3)°, V = 3078(1) Å3, D x = 1.679 Mg m−3, D m = 1.65(1) Mg m−3, Z = 4. The molecular structure shows that a cyano-bridged bimetallic structure is obtained. The Sm atom is coordinated by eight oxygen atoms of four water molecules and four DMF molecules and one nitrogen atom of the bridging cyanide ligand. The iron atom assumes approximately an octahedral environment surrounded by six CN ligands. The hydrate water molecule is hydrogen-bonded to one of the O atoms bound to Sm. Each terminal CN ligand of the Fe(CN) 6 3− entity is hydrogen-bonded to some O atoms of water molecules. An infrared spectrum is also reported.
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    Gold(III)-pteridine compounds: synthesis, spectral, and X-ray diffraction studies on new adducts between sodium tetrabromoaurate(III) and lumazine derivatives (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 565-570 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; pteridine ; lumazine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In aqueous hydrobromic medium, Na[AuCl4] reacts with 1,3-dimethyllumazine (1,3-dimethyl-pteridine-2,4(1H,3H)-dione, DLM) or 1,3,6,7-tetramethyllumazine (DLMD) to give three adducts with simplified formulas Na[AuBr4](DLMD), Na[AuBr4](DLM), and Na[AuBr4](DLM)2. These compounds have been characterized by means of analytical techniques, and IR and NMR spectroscopies. Single-crystal x-ray diffraction studies have been made on the Na[AuBr4](DLM)2 compound. The crystals belong to the orthorhombic Pbca space group, with a = 15.249(1), b = 15.238(2), c = 21.563(2) Å, Z = 8, and R = 0.053. The structure consists of planar [AuBr4]− anions and Na+ cations weakly linked to two crystallographically independent DLM molecules. The Na+ cation interacts weakly with four oxygen and one nitrogen atoms from four different pteridine molecules, its environment may be described as a very distorted square pyramid.
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    Molecular structure of AlH3[N(CH2CH2)3CH]2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 649-651 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; hydride ; complex ; quinuclidine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of AlH3[N(CH2CH2)3CH] with hexamethyltrisiloxane, (OSiMe2)3, gives rise to the bis-quinuclidine complex AlH3[N(CH2CH2)3CH]2, which has been characterized by 1H and 13C NMR spectroscopy and X-ray crystallography. The molecular structure of AlH3[N(CH2CH2)3CH]2 consists of a trigonal bipyramidal aluminum with axial coordination of the quinuclidine ligands. Crystal data: orthorhombic, space group Pbcn, a = 10.6895(9), b = 12.266(1), c = 12.3794(9) Å, V = 1623.2(2) Å3, and Z = 4.
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    Synthesis and crystal structure of a new lithium cyclohexaphosphate hydrate: Li6P6O18·10H2O (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 323-327 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclohexaphosphate ; hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and crystal structure of a novel hydrate of lithium cyclohexaphosphate are reported. Li6P6O18·10H2O crystallizes in the space group C2/c with a = 15.113(5), b = 12.006(2), c = 15.892(2) Å, β = 122.85(2)°, and Z = 4. The structure consists of P6O18 ring layers stacked along the c direction in between which are located the lithiumions and water molecules. Two LiO4 tetrahedra share common edges with LiO5 pseudosquare pyramids to form two independant Li3O9 units. About 50% of the water molecules have fractional occupancy rates and form fragments of molecules. A linear relationship is established between the relative cell volume V/Z and the hydration degree, n, for all the known hydrates: Li6P6O18·nH2O.
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    Synthesis and structure of a bis(ethynyl)-substituted oxahexacyclic cage ether (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 347-349 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane ; triple bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Intramolecular dehydration of a cage-diol results in the title compound. This crystallizes in the monoclinic space group P21/c; a = 8.6403(8), b = 9.5698(7), c = 14.062(1) Å β = 107.47(7)° and Z = 4.
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    A cobalt(II) complex with the N,N,O-tridentate ligand 6-amino-5-formyl-1,3-dimethyluracilato-benzoyl-hydrazone (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 283-286 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; cobalt ; benzoylhydrazone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of bis-(6-amino-5-formyl-1,3-dimethyluracilato benzoylhydrazone)cobalt(II) dimethylformamide solvate is described. This compound crystallizes in the triclinic system, space group P1¯, Z = 2 with a = 9.7368(8), b = 12.346(1), c = 17.184(1) Å, α = 78.372(6), β = 74.585(6), γ = 71.113(5)°, and V = 1869.0(3) Å3. The coordination polyhedron around the metal ion displays a slightly flattened M(NNO)2 octahedral shape. Both ligands bind in a trident fashion through the benzoylic oxygen atom, the hydrazone nitrogen atom closer to the uracil ring, and the deprotonated nitrogen atom of the amino group. The two ligands exhibit quite different conformations: one of them is almost planar, whereas the other is severely twisted.
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    Synthesis and crystal structure of 4,4′-bis(4-pyridylethyl)biphenyl, noncovalently hydrogen bonded two-dimensional networks (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 641-646 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrogen bonds ; 1H and 13C NMR ; FTIR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new pyridine containing compound, 4,4′-bis(4-pyridylethyl)biphenyl 1, was synthesized and its structure was determined by X-ray crystallography. Two kinds of two-dimensional networks linked by hydrogen bonds were obtained with different crystal solvents: 1·2H2O, monoclinic, space group P21/n with a = 8.3280(10), b = 5.5990(10), c = 24.054(4) Å, β = 98.79(2)°, V = 1108.4(3) Å3, Z = 2, Dc = 1.200 g cm−3, R1 = 0.0558; 1·CH3OH·2H2O, triclinic, space group P-1 with a = 8.3310(10), b = 12.861(2), c = 13.111(2) Å, α = 64.110(10), β = 75.000(10), γ = 83.750(10)°, V = 1220.7(3) Å3, Z = 2, Dc = 1.177 g cm−3, R1 = 0.0529. It is interesting that in the hydrate the host molecule of 1 contains an essentially flat biphenyl section, while in the methanol complex the host molecule of 1 contains a substantial twist in the center of the biphenyl section. The compounds were also characterized by NMR and FTIR spectroscopies. The 1H and 13C NMR assignments for 1 were carried out by 2D NMR spectral measurements in acetonitrile-d 3.
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    X-ray crystal structures of [HB(3,4,5-Me3pz)3[2Zn, [H2B(3,4,5-Me3pz)2]Zn(μ-3,4,5-Me3pz)2Zn[H2B(3,4,5-Me3pz)2], and [H2B(pz)2]2Zn (pz = pyrazolyl ring) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 665-670 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; poly(pyrazolyl)borate ligands ; zinc(II)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [HB(3,4,5-Me3pz)3]2Zn (1) and [H2B(3,4,5-Me3pz)2]Zn(μ-3,4,5-Me3pz)2Zn[H2B(3,4,5-Me3pz)2] (2) are present in equal amounts in a crystal in the triclinic space group, P-1 with a = 11.5924(11) Å, b = 12.7799(12) Å, c = 15.7317(14) Å α = 107.905(2)° β = 96.796(2)°, γ = 105.786(2)°, and Z = 1. The structure of 1 is a trigonally distorted octahedron and is very similar to the structure of [HB(3,5-Me2pz)3]2Zn showing that the introduction of the third methyl group on the pyrazolyl ring does not impact on structure. [H2B(pz)2]2Zn (3) is orthorhombic, Pca2(1) with a = 10.1473(3) Å, b = 11.1117(2) Å, c = 14.1831(5) Å, α = β = γ = 90° and Z = 4. The zinc(II) centers in both 2 and 3 are similar and have pseudotetrahedral structures.
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    Structure and properties of cobalt(II) complex with a tetraaza macrocycle containing 2-pyridylmethyl pendant arms (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 335-338 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cobalt(II) complex ; tetraaza macrocycle ; 2-pyridylmethyl pendant arms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex [Co(L)]Cl2·10H2O (1) (L = 2,13,-bis(2-pyridylmethyl)-3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane) has been synthesized and structurally characterized. Compound 1 crystallizes in the triclinic system, space group P-1 with a = 9.731(2) Å, b = 9.789(2) Å, c = 11.998(1) Å, α = 66.66(1)°, β = 76.95(1)°, γ = 87.99(2)°, V = 1020.4(3) Å3, and Z = 1. The crystal structure of 1 shows that the complex is centrosymmetric and the cobalt(II) ion has a slightly distorted octahedral geometry with four nitrogen atoms of the macrocycle and two nitrogen atoms of the pendent arms at the axial positions. Cyclic voltammetry for 1 undergoes reversible one-electron oxidation to the Co(III) and irreversible one-electron reduction to the Co(I).
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    Crystal structure of 2,3-dihydronaphto[2,3-b) [1,5] dioxepin (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 459-462 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; chemical synthesis ; 2,3-dihydronaphto[2,3-b] [1,5) dioxepin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The X-ray single crystal structure of C13H12O2 compound was determined. It crystallizes in the orthorombic space group P212121 with a = 7.8847(7), b = 9.639(1), c = 13.432(2) Å, Z = 4 and V = 1020.8(3) Å3. The final R converged to 0.037 for 1763 independent reflexions. The title compound forms layers parallel to (1 0 0) planes and the three dimensional cohesion of the crystal is assumed by Van der Waals interactions. The molecule consists of two six-membered rings (A and B) and a seven-membered ring (C). A and B rings are planar, whereas the C ring has a chair conformation
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    Detection of the proximity effect in Au/YBCO bilayers at 77 K with the aid of a low-temperature scanning tunneling microscope (1996)
    Springer
    JETP letters 63 (1996), S. 1041-1046 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.76.Bz
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The characteristic features of the conductance of a tunneling contact, formed by a microscope tip and an Au/YBCO sandwich, are investigated with the aid of a scanning tunneling microscope. It is shown that there exist three types of dependences of the conductance of the structure on the applied voltage, which are distinguished by the position of the characteristic features on the voltage axis. It is established that this difference is due to the local characteristics of the proximity effect in gold films on a high-T c superconductor surface. It is concluded that the transmittance of the YBCO/Au boundary is spatially strongly nonuniform.
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    New model for systems of mesoscopic Josephson junctions (1997)
    Springer
    JETP letters 66 (1997), S. 686-692 
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    ISSN: 1090-6487
    Keywords: 73.23.Ps ; 74.50.+r ; 74.20.Mn
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Quantum fluctuations of the phases of the order parameter in two-dimensional arrays of mesoscopic Josephson junctions and their effect on the destruction of superconductivity in the system are investigated by means of a quantum-cosine model that is free of the incorrect application of the phase operator. The proposed model employs trigonometric phase operators and makes it possible to study arrays of small superconducting granules, pores containing superfluid helium, or Josephson junctions in which the average number of particles n 0 (effective bosons, He atoms, and so on) is small, and the standard approach employing the phase operator and the particle number operator as conjugate operators is inapplicable. There is a large difference in the phase diagrams between arrays of macroscopic and mesoscopic objects for n 0〈5 and U〈J (U is the characteristic interaction energy of the particles per granule and J is the Josephson coupling constant). Re-entrant superconductivity phenomena are discussed.
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    On the applicability of the resonance tunneling model for describing conductivity anisotropy in TmBCO single crystals (1996)
    Springer
    JETP letters 64 (1996), S. 820-825 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.72.Ny ; 74.72.Yg
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The temperature dependences of the anisotropy of the resistance in two single crystals of the system TmBa2Cu3Ox with oxygen indices x=6.71 and 6.47 are analyzed from the standpoint of the applicability of Abrikosov’s theory [Physica C 253, 53 (1996)]. It is shown that the agreement between theory and experiment improves substantially if in approximating the data, besides resonance tunneling, allowance is made for the contribution of the ordinary tunneling conductivity.
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    Thermal effect in the phase-periodic conductance of disordered mesoscopic N/S structures (1996)
    Springer
    JETP letters 64 (1996), S. 839-844 
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    ISSN: 1090-6487
    Keywords: 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We report measurements of the temperature dependence of the amplitude of phase-periodic conductance oscillations in disordered (diffusive) normal metal (Ag) structures attached to a superconducting (Pb) wire at two points. The oscillation amplitude exceeds the value of e 2/h by orders of magnitude and reaches its maximum at a temperature corresponding to the Thouless energy. The results support the recent theory of Nazarov and Stoof, [Phys. Rev. Lett. 76, 823 (1996)], which takes into account the characteristic energy dependence of the change in the diffusion coefficient of quasiparticles in a normal conductor due to Andreev reflections. The line shape of the oscillations as a function of the superconducting phase difference is found to be extremely sensitive to the quality of N/S interfaces and shows hysteretic behavior in interferometers with specially prepared clean interfaces.
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    Subharmonic Shapiro steps and noise in high-T c superconductor Josephson junctions (1998)
    Springer
    JETP letters 68 (1998), S. 454-459 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.25.Fy ; 74.72.Bk
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract An experimental investigation is made of the subharmonic Shapiro steps observed on the I-V curves of high-T c superconductor Josephson junctions and on the bias-voltage dependences of the rf noise and detector response when the junctions are subjected to external submillimeter radiation. Structures of this type are ordinarily described by a nonsinusoidal current-phase relation, which is why subharmonic steps appear. Numerical modeling of the processes occurring in a Josephson junction by means of a simple current-phase relation, as in the case of an SNS junction, gives good agreement with experiment. The width of the characteristic Josephson generation line of the junction was estimated on the basis of the noise dependences and the selective detector response. The width can be explained by taking into account the shot noise of the tunneling component of the conductivity. A model of the conductivity of a high-T c superconductor Josephson junction, consisting of a tunnel junction with microshorts possessing metallic conductivity, is discussed.
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    Superconducting phase transitions in quantum dots (1996)
    Springer
    JETP letters 64 (1996), S. 664-669 
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    ISSN: 1090-6487
    Keywords: 85.30.Vw ; 74.25Dw ; 05.70.Fh ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract In NdN and SdS nanostructures, anomalous ground states with a non-integer average number of electrons in the quantum dots d occur. These states correspond to pair or single-electron superconductivity and are separated from states with a definite (integer) number of electrons by, as a rule, second-order phase transitions. The characteristic features of the pair and single-electron superconducting Josephson current in SdS are discussed.
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    Dissipative Josephson effect in S/N/S structure with vanishingly weak Josephson coupling (1996)
    Springer
    JETP letters 64 (1996), S. 670-676 
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    Keywords: 74.50.+r
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    Topics: Physics
    Notes: Abstract A mesoscopic S/N/S structure is studied theoretically. It is shown that a Josephson effect can occur in the structure even if the distance between the superconductors is much larger than the correlation length ξ N(T) and the Josephson coupling is negligibly weak. This effect arises if an additional current I flows along the normal conductor.
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    Inelastic resonance tunneling in S-Sm-S tunnel structures (1997)
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    JETP letters 65 (1997), S. 171-175 
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    Keywords: 74.50.+r ; 73.40.Gk
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Inelastic resonance tunneling through junctions with an amorphous interlayer and superconducting electrodes is studied. The form of the current-voltage characteristic I(V) at low temperature and the temperature dependence of the conductance G(0) at low bias are calculated and are found to be much different from the analogous dependences of structures with normal electrodes.
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    Magnetic properties of two-dimensional Josephson networks: Self-organized criticality in magnetic flux dynamics (2000)
    Springer
    JETP letters 72 (2000), S. 26-29 
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    ISSN: 1090-6487
    Keywords: 85.25.Cp ; 74.25.Ha ; 74.50.+r ; 74.60.Ge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The field dependence of the magnetic moment of square (100×100) Josephson networks was examined with the use of a SQUID magnetometer. The field dependence of the magnetic moment was found to be regular with features corresponding to integer and half-integer numbers of flux quanta per cell. At temperatures below 5.8 K, jumps in the magnetization curves associated with the entry and exit of avalanches of tens and hundreds of fluxons were observed. It was shown that the probability distribution of these processes corresponded to the theory of self-organized criticality. An avalanche character of flux motion was observed at temperatures at which the size of the fluxons did not exceed the size of the cell, that is, when a discrete vortex structure occurred.
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    Parity effect and charge-binding transition in submicron Josephson junction arrays (1997)
    Springer
    JETP letters 65 (1997), S. 566-571 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.80.Dm ; 73.23.Hk
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We reconsider the Berezinski $$\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} $$ -Kosterlitz-Thouless (BKT) transition to an insulating state in Coulomb-dominated Josephson junction arrays. We show that the previously predicted picture of the Cooper-pair BKT transition at T=T 2 is valid only under the condition that T 2 is considerably below the parity-effect temperature T*≈0.1Δ, and that even in that case it is not a rigorous phase transition but only a crossover, whereas the real phase transition takes place at T 1=T 2/4. Our theory is in agreement with available experimental data on Coulomb-dominated Josephson arrays and also sheds some light on the origin of the unusual reentrant temperature dependence of the resistivity in an array with a nearly critical ratio E C /E J .
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    Excitation of plasma oscillations during the motion of Josephson vortices in layered superconductors (1997)
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    JETP letters 66 (1997), S. 853-859 
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    Keywords: 74.80.Dm ; 74.50.+r ; 74.25.Fy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The electric and magnetic fields arising during uniform motion of a vortex lattice in a magnetic field oriented parallel to the conducting layers are calculated in an exactly solvable model. For low temperatures and high velocities of the lattice, features due to the excitation of plasma oscillations of the superconducting electrons appear in the current-voltage characteristic. Peaks associated with plasmon excitation and the Cherenkov effect are present in the radiation spectrum.
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    Phase-sensitive reentrance into the normal state of mesoscopic SNS structures (1998)
    Springer
    JETP letters 67 (1998), S. 513-520 
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    Keywords: 74.80.Fp ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Normal (N) metallic (Ag) mesoscopic conductors with two superconducting (S) faces (Al), arranged mirror-symmetrically relative to the streamlines of the current, periodically switch into the normal state as the superconducting phase difference Δϕ between the NS boundaries approaches the values Δϕ =(2n+1)π, n=0,1,2,..., irrespective of temperature and applied voltage. For Δϕ =2nπ and low applied voltages the conductance passes through a maximum and approaches the normal value as temperature decreases (reentrance). As the voltage subsequently increases, the conductance increases and passes through a maximum. As the phase difference moves away from the values Δϕ=2nπ, the maxima shift in the direction of low temperatures and voltages. The latter result shows unequivocally that in our metal structures it is necessary to take into account the next-order corrections to the “weak” proximity effect approximation.
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    Erratum: Experimental evidence for Coulomb charging effects in submicron Bi-2212 stacks [JETP Lett. 69, No. 1 84–90 (10 January 1999)] (1999)
    Springer
    JETP letters 69 (1999), S. 640-643 
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    ISSN: 1090-6487
    Keywords: 85.25.Cp ; 74.50.+r ; 99.10.+g
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
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    Observation of a radiation-induced soliton resonance in a Josephson ring (1996)
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    JETP letters 64 (1996), S. 191-196 
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    ISSN: 1090-6487
    Keywords: 03.40.Kf ; 03.65.Pm ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract An experimental study of single-soliton dynamics in a ring-shaped Josephson junction is reported. An externally applied magnetic field H forms a harmonic potential for a soliton in the ring. The revolution of the soliton in the junction leads to a potential-induced emission of plasma waves, which give rise to a resonance at a certain soliton velocity. This behavior agrees with numerical simulations, which indicate locking of the soliton to the radiation frequency. Good agreement between the experiment, kinematic model, and numerical simulations is found.
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    Cherenkov trapping of waves and discreteness of 6 π-kink motion in a long Josephson junction (1999)
    Springer
    JETP letters 69 (1999), S. 348-352 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 85.25.Cp
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The phenomenon of Cherenkov trapping of generalized Swihart waves by a moving vortex is established using an analytically solvable model. The quantization of the structure of the field of the trapped waves is manifested as quantization of the values of the velocity of the vortices.
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    Critical current in superconducting quantum point contacts (2000)
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    JETP letters 71 (2000), S. 504-507 
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    ISSN: 1090-6487
    Keywords: 74.80.Fp ; 72.10.−d ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The quantization of the critical current I c in a quantum point contact is studied on varying the number of free channels (varying the constriction width d 0 in 2DEG). It is shown that the shape of the quantum I c is not universal and depends on the parameters of the contact, in particular, on the properties of the 2DEG-S boundaries. Because of the effect of normal reflection from the S-2DEG boundaries, the quantum critical current nonmonotonically depends on d 0 and may have a resonance structure. If E F coincides with a quasi-stationary level of the square potential well formed by the contact walls, the critical current has a local maximum (resonance) equal (in the first channel) to the ratio of the electron charge to its time of travel through the contact. The critical current at the maximum is determined by the lowest positive Andreev level (for the phase difference π).
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    Band structure observed in the current-voltage characteristics of SINININIS-type junctions (2000)
    Springer
    JETP letters 71 (2000), S. 342-344 
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    Keywords: 74.50.+r ; 74.80.Dm ; 71.20.−b
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Band structure in the conductivity of 4-barrier Nb/Al-AlOx-Al-AlOx-Al-AlOx-Al-AlOx-Nb (SINININIS) tunnel junctions is observed at low temperatures. This structure is explained in terms of the interference of quasiparticle waves in a periodic barrier.
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    Temperature dependence of the energy gap in Bi2223 metal oxide superconductor (2000)
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    JETP letters 71 (2000), S. 289-292 
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    Keywords: 74.20.−z ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Spectroscopic studies of the silver-optimum-doped Bi2223 contacts show that the temperature dependence of the parameter Δ follows the BCS curve. However, the tunnel measurements performed for the same series of specimens did not reveal any temperature dependence of the energy gap Δ. The feature observed in the tunnel density of states was retained at temperatures T〉T c , manifesting the presence of the temperature-independent pseudogap E p . The difference between the data obtained with tunnel spectroscopy and Andreev reflection spectroscopy is explained by the fact that the latter measures the true superconducting energy gap Δs(T), whereas the peaks of the tunneling conductivity are related to the total energy gap Δ of cuprates, which includes both the parameter Δs and the pseudogap $$E_p :\Delta \approx \sqrt {\Delta _s^2 + E_p^2 } $$ .
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    Field theory of mesoscopic fluctuations in superconductor/normal-metal systems (1998)
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    JETP letters 67 (1998), S. 22-27 
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    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.25.Fy ; 74.80.Fp ; 73.23.−b
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The thermodynamic and transport properties of normal disordered conductors are strongly influenced by the proximity of a superconductor. A cooperation between mesoscopic coherence and Andreev scattering of particles from the superconductor generates new types of interference phenomena. A field theoretic approach is introduced which is capable of exploring both the averaged properties and mesoscopic fluctuations of superconductor/normal-metal systems. As an example the method is applied to the study of the level statistics of a SNS junction.
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    On the possibility of quantization of the conductance in the microwave-induced resistive state of layered superconductors (1998)
    Springer
    JETP letters 67 (1998), S. 73-77 
    Details
    ISSN: 1090-6487
    Keywords: 74.80.Dm ; 74.25.Nf ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract It was observed that a microwave field induces constant differential resistance steps, close in magnitude to the reciprocal of the conductance quantum h/2e 2, in the current-voltage characteristics (IVCs) of layered structures with an intrinsic Josephson effect under conditions of transport in a direction perpendicular to the layers. A qualitative explanation of this result is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567630
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    Flux noise near the Berezinski $$\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} $$ -Kosterlitz-Thouless transition (1998)
    Springer
    JETP letters 68 (1998), S. 312-316 
    Details
    ISSN: 1090-6487
    Keywords: 74.40.+k ; 74.60.Ge ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The flux noise in Josephson junction arrays is studied in the critical regime above the Berezinskii-Kosterlitz-Thouless transition. In proximity-coupled arrays a local Ohmic damping for the phases is relevant, giving rise to anomalous vortex diffusion and a dynamic scaling of the flux noise in the critical region. The flux noise exhibits a crossover from white to 1/f noise at a frequency ωξ∝ξ−z with a dynamic exponent z=2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567865
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  • 85
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    Anomalous proximity effect in d-wave superconductors (1998)
    Springer
    JETP letters 67 (1998), S. 501-507 
    Details
    ISSN: 1090-6487
    Keywords: 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The anomalous proximity effect between a d-wave superconductor and a thin disordered normal layer is studied theoretically in the framework of Eilenberger equations. It is shown that disorder of the quasiparticle reflection from this thin layer leads to the formation of an s-wave component localized near the boundary. The angular and spatial structure of the pair potential near the interface is studied.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567717
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  • 86
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    Pair tunneling in the low-temperature conductivity of the Cd-Sb alloy high-resistance state near the superconductor-insulator transition (1996)
    Springer
    JETP letters 64 (1996), S. 767-773 
    Details
    ISSN: 1090-6487
    Keywords: 71.30.+h ; 72.20.Fr ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We report a study of the temperature dependence, down to 30 mK, of the magnetoresistance of Cd-Sb alloy in the insulating phase obtained by annealing the quenched metallic superconducting ( T c ≈4.5 K) phase of the alloy. Even though the sample in this state is no longer superconducting, the observed negative magnetoresistance points to single-particle tunneling in the presence of a superconducting gap in the spectrum. At magnetic fields B〈T the ratio α(T,B)=R(T,B)/R(T,B=4 T)is found to be maximum at a temperature of about 0.1 K. This behavior indicates a change of the conductivity mechanism from single-particle tunneling to incoherent two-particle tunneling as the temperature decreases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567295
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  • 87
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    Experimental evidence for Coulomb charging effects in submicron Bi-2212 stacks (1999)
    Springer
    JETP letters 69 (1999), S. 84-90 
    Details
    ISSN: 1090-6487
    Keywords: 85.25.Cp ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Focused ion beam (FIB) and ion milling techniques are developed for the fabrication of Bi2Sr2CaCu2O8+1d (Bi-2212) stacked junctions with in-plane size L ab ranging from several microns down to the submicron scale without degradation of superconducting transition temperature T c. It is found that the behavior of submicron junctions (L ab〈1 µm) is quite different from that of larger ones. The critical current density is considerably suppressed, the hysteresis and multibranched structure of the current-voltage (I-V) characteristics are eliminated, and a periodic structure of current peaks appears reproducibly on the I-V curves at low temperatures. The period ΔV of the structure is consistent with the Coulomb charging energy of a single pair, ΔV=e/C, where C is the effective capacitance of the stack. It is considered that this behavior originates from the Coulomb blockade of the intrinsic Josephson tunneling in submicron Bi-2212 stacks.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567988
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  • 88
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    Electromagnetic waves in the nonlocal Josephson electrodynamics of a thin film of a magnetic superconductor (1999)
    Springer
    JETP letters 69 (1999), S. 148-155 
    Details
    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.25.Nf
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract An integrodifferential equation describing the dynamics of the phase difference with spatial and temporal nonlocality is derived for a Josephson junction in a thin film of magnetic superconductor. It is shown that the magnetic subsystem renormalizes the spectrum of small-amplitude electromagnetic excitations and leads to their damping.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.567997
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  • 89
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    Critical current of a nonuniform Josephson junction at an intergrain boundary with a random distribution of dislocations (1997)
    Springer
    JETP letters 65 (1997), S. 32-37 
    Details
    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.60.Jg ; 61.72.Bb
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The critical current of a nonuniform intergrain Josephson junction is calculated on the assumption that the superconductivity is suppressed by local stresses produced by randomly distributed boundary dislocations.
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    URL: http://dx.doi.org/10.1134/1.567316
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  • 90
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    On the mechanism of dissipation in the internal Josephson effect in layered superconductors at low temperatures (1999)
    Springer
    JETP letters 70 (1999), S. 526-532 
    Details
    ISSN: 1090-6487
    Keywords: 74.50.+r ; 74.72.Hs
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The current-voltage characteristics (IVCs) of a layered superconductor with singlet d pairing at low temperatures are calculated in the internal Josephson effect (IJE) regime. Coherent electron tunneling between layers is assumed. A finite resistance of the superconductor in the resistive state arises because of quasiparticle transitions through the superconducting gap near nodes. Because of charge effects the interaction of the Josephson junctions formed by the layers does not lead to substantial differences in the shapes of different branches of the IVCs. The model describes the basic qualitative features of the effect in high-temperature superconductors for voltages which are low compared with the amplitude of the superconducting gap.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1134/1.568208
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  • 91
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    Characteristic features of the formation of the resistive state in a Bi2Sr2CaCu2Oy crystal (1999)
    Springer
    JETP letters 70 (1999), S. 556-562 
    Details
    ISSN: 1090-6487
    Keywords: 74.72.Hs ; 74.50.+r
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The effect of a magnetic field H⊥(ab) on the transverse current-voltage characteristics (IVCs) of the mixed state of a single crystal of the layered superconductor Bi2Sr2CaCu2Oy (BSCCO) is investigated. It is established that in a wide range of temperatures and fields above the irreversibility line the initial part of the IVC is described by the law V∝I γ with γ≃1. As the current increases further, this law is replaced by a section where V∝exp(I). It is established that the multivalued, multibranch characteristics, interpreted as a manifestation of an internal Josephson effect, do not change appreciably when the crystal passes into a state with nonzero linear resistance. The character of the dependence of the characteristic switching current on the first resistive branch, I J (H,T), is determined.
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    URL: http://dx.doi.org/10.1134/1.568213
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  • 92
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    An infrared spectroscopic and single-crystal X-ray study of malayaite, CaSnSiO5 (1999)
    Springer
    Physics and chemistry of minerals 26 (1999), S. 546-553 
    Details
    ISSN: 1432-2021
    Keywords: Key words Malayaite ; Infrared spectroscopy ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Powder infrared spectroscopy and X-ray diffraction techniques on single crystals were used to study the thermal behaviour of malayaite, CaSnSiO5. Infrared spectra show a discontinuity in the temperature evolution of phonon frequencies and absorbance near 500 K. However, crystal structure data collected at 300, 450, 550, 670, and 750 K show no evidence of a symmetry-breaking phase transition and no split positions. The most obvious change with heating is a tumbling motion of the SnO6 octahedra and an increase of the anisotropic displacement factors of Ca. The thermal evolution of the mean-square vibrational amplitude of the Ca atom shows a pronounced change in slope near 500 K. The evidence suggests that the 500 K anomaly in malayaite is more similar in character to the 825 K (β-γ) transition as opposed to the 496 K (α-β) transition in synthetic titanite.
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    URL: http://dx.doi.org/10.1007/s002690050218
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    Compression of witherite to 8 GPa and the crystal structure of BaCO3II (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 467-473 
    Details
    ISSN: 1432-2021
    Keywords: Key words Witherite ; High pressure ; Aragonite ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Natural witherite (Ba0.99Sr0.01CO3) has been studied by single-crystal X-ray diffraction in the diamond anvil cell at eight pressures up to 8 GPa. At ambient pressure, cell dimensions are a = 5.3164(12) Å, b = 8.8921(19) Å, c = 6.4279(16) Å, and the structure was refined in space group Pmcn to R(F) = 0.020 from 2972 intensity data. The unit cell and atom position parameters for the orthorhombic cell were refined at pressures of 1.2, 2.0, 2.9, 3.9, 4.6, 5.5, 6.2, and 7.0 GPa. The volume-pressure data are used to calculate equation of state parameters K T0 = 50.4(12) GPa and K′ = 1.9(4). At approximately 7.2 GPa, a first-order transformation to space group P3¯1c was observed. Cell dimensions of the high-pressure phase at 7.2 GPa are a = 5.258(6) Å, c = 5.64(1) Å. The high pressure structure was determined and refined to R(F) = 0.06 using 83 intensity data, of which 15 were unique. This high-pressure phase appears to be more compressible than the orthorhombic phase with an estimated initial bulk modulus (K 7.2GPa) of 10 GPa.
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    Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6, and behavior of Cu2+ in the orthopyroxene structure (1997)
    Springer
    Physics and chemistry of minerals 24 (1997), S. 463-476 
    Details
    ISSN: 1432-2021
    Keywords: Key words Cu2+-beearing orthopyroxene ; Orthopyroxene ; Crystal structure ; Jahn-Teller effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Cu-bearing pyroxene, Mg(Cu.56,Mg.44)Si2O6, has been synthesized by a flux method and crystal structure refinement has been performed by single crystal X-ray diffraction. It is found that the crystal structure is orthorhombic (space group Pbca) with unit cell dimensions of a=18.221(4), b=8.890(1), c=5.2260(7)Å and the cell volume of 846.5( )3Å3. In the M2-site one of the M-O bonds(M-O3B) is extremely expanded from 2.444(2) in enstatite to 2.732(2), thus the coordination polyhedron around M2-site is regarded as square pyramidal rather than square planar or octahedral. It is also found that the M1-site in the pyroxene structure is occupied almost exclusively by Mg, while the M2-site is almost evenly occupied by Mg and Cu. The observed extreme site preference shown by Cu2+ is unusual among the divalent cations with similar ionic sizes.
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    URL: http://dx.doi.org/10.1007/s002690050061
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  • 95
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    Pigment-protein interactions in Rhodobacter sphaeroides Y photochemical reaction center; comparison with other reaction center structures (1996)
    Springer
    European biophysics journal 24 (1996), S. 233-242 
    Details
    ISSN: 1432-1017
    Keywords: Bacterial reaction center ; Crystal structure ; Cofactor interactions ; Structure comparison ; Photosynthesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Physics
    Notes: Abstract Structural characteristics of pigments and cofactors are analyzed in the X-ray structure of the Rhodobacter sphaeroides (Y strain) photochemical reaction center, recently refined at 3 Å resolution (Arnoux B, Gaucher JF, Ducruix A and Reiss-Husson F (1995) Acta Cryst D51: 368–379). As several structures are now available for these pigment-protein complexes from various Rhodobacter sphaeroides strains and for Rhodopseudomonas viridis, a detailed comparison was done for highlighting converging structural results as well as for pointing to incidental differences. Comparison of mean plane orientations and distances, and also direct superposition of the pigment arrays, indicated that the best agreement between all the structures concerned the dimer and the bacteriopheophytin of the A branch. In the Y reaction center structure the pentacoordination of the Mg++ atoms of the bacteriochlorophylls, and the H bonding pattern of the porphyrin conjugated carbonyls are consistent with the better resolved Rhodobacter sphaeroides recently published structure (Ermler U, Fritzsch G, Buchanan SK and Michel H (1995) Structure 2:925–936). Discrepancies between the various Rhodobacter sphaeroides structures are larger for the quinones, particularly the secondary one. In the Y reaction center structure the phytyl and isoprenoid chains of the cofactors are defined and their local mobility was evaluated by analyzing the temperature factor and the density of neighbouring atoms. Significant differences were observed between the A and B branches, and, within each branch, from the dimer to the quinone molecules.
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    URL: http://dx.doi.org/10.1007/BF00205104
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    Displacive phase transitions in C-centred clinopyroxenes: spodumene, LiScSi2O6 and ZnSiO3 (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 719-731 
    Details
    ISSN: 1432-2021
    Keywords: Key words Clinopyroxene ; Spodumene ; ZnSiO3 ; LiScSi2O6 ; Phase transition ; High-pressure ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The clinopyroxenes spodumene (LiAlSi2O6), LiScSi2O6 and ZnSiO3, all with space group C2/c at ambient conditions, were studied under high pressures by single-crystal X-ray diffraction in a diamond-anvil cell. Changes in the evolution of the unit-cell parameters, optical properties and the appearance of h + k odd reflections characteristic of a primitive lattice, indicate that all three pyroxenes undergo phase transitions. The transitions are mostly displacive in character, and are non-quenchable. Transition pressures are 3.19 GPa in spodumene, ∼0.6 GPa in LiScSi2O6 and 1.92 GPa in ZnSiO3. The space group of all three high-pressure phases was determined to be P21/c by structure refinement to single-crystal X-ray intensity data collected in the DAC. In the ZnSiO3 clinopyroxene the intermediate P21/c phase further transforms to a second C2/c phase (HP-C2/c) at 4.9 GPa (confirmed by structure refinement). The volume change at this transition is about 2.6%, three times larger than in the first phase transition, and typical of the P21/c→ HP-C2/c phase transitions found previously in MgSiO3, FeSiO3, etc. These results therefore provide the first direct evidence that the HP-C2/c and the HT-C2/c structures of pyroxenes are distinct polymorphs with the same space group. The phase transition from C2/c to P21/c symmetry in spodumene and LiScSi2O6 therefore occurs because the polymorphs stable at ambient conditions are isotypic to the high-temperature C2/c phases of clinopyroxenes such as pigeonite and clinoenstatite.
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    URL: http://dx.doi.org/10.1007/s002690000116
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    Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and β-Mg3Ga2GeO8: chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 179-193 
    Details
    ISSN: 1432-2021
    Keywords: Key words Spinel ; Wadsleyite ; Spinelloid ; Olivine ; Crystal structure ; Cation ordering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Structural parameters and cation ordering are determined for four compositions in the synthetic MgGa2O4-Mg2GeO4 spinel solid solution (0, 8, 15 and 23 mol% Mg2GeO4; 1400 °C, 1 bar) and for spinelloid β-Mg3Ga2GeO8 (1350 °C, 1 bar), by Rietveld refinement of room-temperature neutron diffraction data. Sample chemistry is determined by XRF and EPMA. Addition of Mg2GeO4 causes the cation distribution of the MgGa2O4 component to change from a disordered inverse distribution in end member MgGa2O4, [4]Ga = x = 0.88(3), through the random distribution, toward a normal cation distribution, x = 0.37(3), at 23 mol% Mg2GeO4. An increase in ao with increasing Mg2GeO4 component is correlated with an increase in the amount of Mg on the tetrahedral site, through substitution of 2 Ga3+⇄ Mg2++Ge4+. The spinel exhibits high configurational entropy, reaching 20.2 J mol−1 (four oxygen basis) near the compositional upper limit of the solid solution. This stabilizes the spinel in spite of positive enthalpy of disordering over the solid solution, where ΔH D  = αx + βx 2, α = 22(3), β = −21(3) kJ mol−1. This model for the cation distribution across the join suggests that the empirically determined limit of the spinel solid solution is correlated with the limit of tetrahedral ordering of Mg, after which local charge-balanced substitution is no longer maintained. Spinelloid β-Mg3Ga2GeO8 has cation distribution M1[Mg0.50(2)Ga0.50(2)] M2[Mg0.96(2)Ga0.04(2)] M3[Mg0.77(2) Ga0.23(2)]2 (Ge0.5Ga0.5)2O8 (tetrahedral site occupancies are assumed). Octahedral site size is correlated to Mg distribution, where site volume, site distortion, and Mg content follow the relation M1〈M3〈M2. The disordered cation distribution provides local electrical neutrality in the structure, and stabilization through increased configurational entropy (27.6 J mol−1; eight oxygen basis). Comparison of the crystal structures of Mg1+ N Ga2−2 N Ge N O4 spinel, β-Mg3Ga2GeO8, and Mg2GeO4 olivine reveals β-Mg3Ga2GeO8 to be a true structural intermediate. Phase transitions across the pseudobinary are necessary to accommodate an increasing divergence of cation size and valence, with addition of Mg2GeO4 component. Octahedral volume increases while tetrahedral volume decreases from spinel to β-Mg3Ga2GeO8 to olivine, with addition of Mg and Ge, respectively. Furthermore, M-M distances increase regularly across the join, suggesting that changes in topology reduce cation-cation repulsion.
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    URL: http://dx.doi.org/10.1007/s002690050006
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    Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] at ambient and high pressure (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 225-233 
    Details
    ISSN: 1432-2021
    Keywords: Key words Hydrogen bonding ; Neutron diffraction ; Dense hydrous magnesium silicate (DHMS) ; Crystal structure ; High pressure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Neutron powder diffraction data of phase A (Mg7Si2O8(OH)6) were collected at ambient pressure and 3.2 GPa (calculated from the compressibility of phase A) from the deuterated compound, and the structure was refined using the Rietveld method. The derived crystal structure implies that hydrogen atoms occupy two distinct sites in phase A, both forming hydrogen bonds of different lengths with the same oxygen atom. This picture is supported by IR spectra, which exhibit two absorption bands at 3400 and 3513 cm−1 corresponding to OH stretching vibrations, and proton NMR spectra, which display two peaks with equal intensities and isotropic chemical shifts of 3.7 and 5 ppm. The D-D distance [D(1)-D(2) distance] at ambient pressure was found to be 2.09 ± 0.02 Å from the neutron diffraction data and 2.09 ± 0.05 Å from the NMR spectra. At 3.2 GPa, there is no statistically significant increase in the O-D interatomic distance while the hydrogen bonding interaction D···O appears to increase for one of the hydrogen sites, D(1), which has the stronger hydrogen bonding interaction compared with the other hydrogen, D(2), at ambient pressure. The O-D bond valences, determined indirectly from the D···O distances were 0.86 and 0.91 at ambient pressure, and 0.83 and 0.90 at 3.2 GPa, for D(1) and D(2), respectively.
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    URL: http://dx.doi.org/10.1007/s002690050251
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    Microwave-induced steps in Josephson junctions, DC-SQUIDs and parallel arrays (1997)
    Springer
    Journal of low temperature physics 106 (1997), S. 233-242 
    Details
    ISSN: 1573-7357
    Keywords: 85.25.Cp ; 74.50.+r ; 85.25.Dq
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We have studied the characteristics of Shapiro steps in DC-SQUIDs and parallel Josephson junction arrays by means of numerical circuit simulation within the RCSJ model. Particular interest was dedicated to the occurence of fractional (subharmonic) steps, looking for possible relations to recent observations of this effect in high-TC junctions. Besides this, some new, pecliar effects in the dependence of step height vs. RF amplitude have been found, that correspond to characteristics measured on high-TC junctions and SQUIDs. The results can be useful for characterizing experimental Josephson junctions and circuits by studying dependencies of Shapiro steps.
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    URL: http://dx.doi.org/10.1007/BF02399620
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  • 100
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    On excess conductivity of wide superconducting films with phase slippage (1997)
    Springer
    Journal of low temperature physics 106 (1997), S. 213-218 
    Details
    ISSN: 1573-7357
    Keywords: 74.50.+r ; 74.76.-w
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Properties of wide superconducting tin films in the resistive current state with phase slippage have been studied experimentally. We have observed a region of excess conductivity on the current-voltage characteristics of the samples. Experimental results were discussed in view of the theory establishing the relationship between an interference term of the total current and excess current in weak superconductors. We derived the equation to evaluate the inelastic scattering time of superconductor τ E using the excess current of wide films with phase slippage. Our τ E values are in a good agreement with those obtained by other methods.
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    URL: http://dx.doi.org/10.1007/BF02399617
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