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  • crystal structure  (220)
  • Springer  (220)
  • Copernicus
  • 1995-1999  (220)
  • 1935-1939
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  • 1
    Electronic Resource
    Electronic Resource
    α-Iminohydroxylamine-α-aminonitrone tautomerism: a 1∶1 mixture of two tautomeric forms in crystals of N-(4,5-dihydro-1H-imidazol-2-yl)-N-phenyl-hydroxylamine (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 813-821 
    Details
    ISSN: 1572-8854
    Keywords: Tautomerism ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals consisting of two distinct chemical entities, tautomers of each other, in exact 1∶1 ratio, have been obtained and their structure determined by X-ray analysis. The crystals of C9H11N3·C9H11N3 are monoclinic,P21/c,a=15.674(3),b=17.085(3),c=13.758(3)Å, β=90.78(2)°,Z=8. There are two hydroxylamine and two aminonitrone molecules in the asymmetric unit. Hydrogen bonds connect those molecules into chiral layers. Layers of opposite chirality alternate andthe crystal is centrosymmetric as a whole. Within those layers chains of tautomers joined by very strong O−H... O and strong N−H... N bonds can be recognized. Proton transfer along those chains with simultaneous rearrangement of π-bonds within the molecules would result in interconversion of tautomers and would affect chirality of the layer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01671076
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  • 2
    Electronic Resource
    Electronic Resource
    Dialkylimidazolium-sodium chloroaluminate ternary salt system: phase diagram and crystal structure (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 57-62 
    Details
    ISSN: 1572-8854
    Keywords: phase diagram ; buffered chloroaluminate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The phase diagram of the buffered neutral aluminum chloride + 1-ethyl-3-methyl-1H-imidazolium chloride + sodium chloride (AlCl3-EMIC-NaCl) ternary melt system can be represented by a binary phase diagram composed of (EMI)AlCl4 and NaAlCl4. In the binary phase diagram, the salts are liquid at, or near, room temperature for a wide range of compositions. At the 1∶1 composition, the congruently melting compound (EMI)(Na)(AlCl4)2 with m.p.=36.7°C is formed. Crystals of this mixed organic-inorganic salt were grown for single crystal x-ray diffraction analysis. The compound crystalizes in the space group $$P\bar 1$$ with lattice parametersa=10.321(1) Å,b=10.895(3) Å,c=9.284(4) Å, α=98.31(2)°, β=100.83(4)°, γ=101.95(3)°. Data collected at −120°C gave final residuals ofR=0.037 andR w=0.045 using 2713 observed reflections. The packing diagram reveals Na+ ion zig-zag chains running along thea-axis with each Na+ surrounded by four AlCl 4 − units, reminiscent of NaAlCl4. The AlCl 4 − ions form a distorted square planar coordination sphere around Na+ at an average Na−Al distance of 3.76(4) Å. Using a sodium ionic radius of 1.16 Å, a new AlCl 4 − ionic radius of 2.60 Å is calculated. This radius is 0.21 Å shorter than the reported thermodynamic radius.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01667037
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  • 3
    Electronic Resource
    Electronic Resource
    Antifungal copyrine alkaloids: crystal structure of 3-methylsampangine (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 223-226 
    Details
    ISSN: 1572-8854
    Keywords: Antifungal alkaloids ; 3-methylsampangine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 3-Methylsampangine, C16H10N2O, crystallizes in the monoclinic space group P21/c witha=7.260(3),b=10.697(5),c=15.342(6) Å, and β=102.69(4). All nonhydrogen atoms of this potent antifungal agent are planar to within 0.082 Å. The title compound exhibits potentin vitro antifungal activity againstC. neoformans, C. albicans andA. fumigatus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665173
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal structure of decacalcium tetrapotassium hexakis (pyrophosphate) nonahydrate (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 219-222 
    Details
    ISSN: 1572-8854
    Keywords: Calcium phosphate ; calcium pyrophosphate ; calcium potassium pyrophosphate ; crystal structure ; layer-type structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of Ca10K4(P2O7)6·9H2O has been determined by single crystal X-ray diffraction. Crystals are hexagonal, space group P63cm witha=11.761(1),c=9.770(1) Å, andZ=1. The structure was refined toR=0.028 andR w=0.037 for 468 reflections withI≥3σ(I). The structure consists of a compact assembly of Ca and P2O7 ions arranged in layers perpendicular to thec-axis in a hexagonal array with relatively large open channels along thec-axis. The K ions and the water molecules are located in these open channels and are disordered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665172
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  • 5
    Electronic Resource
    Electronic Resource
    Unusual occurrence of photooxidation of a cage diol (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 295-298 
    Details
    ISSN: 1572-8854
    Keywords: Cage-diol ; crystal structure ; photooxidation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract An unusual photooxidation was noted upon photolytic cage closure of a substituted tricyclo[6.2.1.02.7]undecane-exo, exo-diol. The resultant compound, which may be regarded as a mono-reduced pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione, was characterizedvia X-ray crystallography. This species could be reduced to the tricyclo[6.2.1.02,7]undecane-endo, exo-diol under conditions previously shown to be inert for the parent dione.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01796053
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 6,7-benzo-3,4 (1,4-dimethoxy-2,3-naphtho)-1,5-dioxosuberane (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 379-382 
    Details
    ISSN: 1572-8854
    Keywords: Benzonaphthodioxosuberane ; crystal structure ; radermachol
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the title compound (2) C21H16O4 has been determined by an X-ray analysis, by direct methods from diffractometer data and refined by full-matrix least squares. The compound (2) crystallizes in the space group P21/a, with cell parameters:a=36.432(5),b=5.512(3),c=8.269(5) Å, β=108.0(3)°,z=4,D c =1.397 g/cm−3,R=7.8 for 1136 observed reflections. The conformation of the tetracyclic ring system shows a folding of two planar parts of the carbon skeleton about an axis passing thorough C8 and C16 of the seven membered ring C.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665273
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  • 7
    Electronic Resource
    Electronic Resource
    Structure of 1-(2′-tosyloxyethoxy)-8-tosyloxy-9,10-anthraquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 677-681 
    Details
    ISSN: 1572-8854
    Keywords: Anthraquinone ; crystal structure ; intramolecular hindrance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/c;a=12.938(1),b=11.041(1),c=19.285(2) Å, β=104.314(8)°,Z=4. Refinement based on 1660 unique observed reflections converged toR=0.054. The anthraquinone moiety is distorted due to intramolecular steric hindrance from the tosylate groups.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01991963
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  • 8
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of a dinuclear organometallic phosphonium ylid complex, [(η5-C5H5(CO)C2(ε-CO)(ε-CHP(C6H5)3)+][PF – 6 ] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 683-690 
    Details
    ISSN: 1572-8854
    Keywords: Organoiron complex ; dinuclear complex ; crystal structure ; phosphonium ylid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric monoclinic space group P21/n withZ=4. The cation consists of two (η5-C5h5)Fe(CO) units which are linked via a metal-metal bond (Fe(1)−Fe(2)=2.530(1) Å), a bridging carbonyl ligand (Fe(1)−C(4)=1.912(8) Å. Fe(2)−C(4)=1.940(9) Å) and a bridging phosphonium ylid ligand (Fe(1)−C(1)=1.991(6) Å, Fe(2)−C(1)=1.985(6) Å and C(1)−P(1)=1.781(6) Å).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01991964
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of [(C6H5)2P(=0)(CH2CH2N(CH3)3 +][I−] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 747-752 
    Details
    ISSN: 1572-8854
    Keywords: Phosphine oxide ; quaternary ammonium ; water-soluble phosphine ; crystal structure ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric triclinic space group $$P\bar 1$$ withZ=4. The crystallographic asymmetric unit contains two independent cations; interatomic distances within these include P=O=1.47(1) and 1.47(1) Å, P−C6H5=1.78(2)–1.81(1)Å and P−CH2CH2NMe3 +=1.80(1) and 1.81(1) Å. The phosphine oxide moiety is involved in intermolecular hydrogen bonding ()...H−C, with O...H≥2.42Å) and the iodide is involved in I...H−C contacts with I...H≥3.10Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01664651
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  • 10
    Electronic Resource
    Electronic Resource
    Solid-state formation of an inclusion compound of cholic acid withp-toluidine (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 185-189 
    Details
    ISSN: 1572-8854
    Keywords: Solid-solid reaction ; inclusion compound ; p-toluidine ; cholic acid ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Cholic acid undergoes solid-solid reactions with some aromatic molecules to form inclusion compounds. Simple shaking of a mixture of powdered cholic acid andp-toluidine results in formation of the 1∶1 (host:guest) inclusion compound which has the same structure as that formed by conventional crystallization methods: monoclinic space groupP21 witha=13.577(4),b=8.078(2),c=14.182(6) Å, β=114.42(3)°,Z=2 andR 1=0.061 for 2680 unique reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01673668
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  • 11
    Electronic Resource
    Electronic Resource
    Synthesis ofcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ] and the crystal structure of its disordered hemiacetonitrile, hemitoluene solvate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 267-275 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; disordered structure ; crystal structure ; solvate ; triphenylphosphine ; bipyridyl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ·0.5(toluene)·0.5(MeCN), where 4,4′-(t-Bu)2bpy=4,4′-di(t-butyl)-2,2′-bipyridyl crystallizes with an ordered racemic mixture of the chiral cations in the centrosymmetric triclinic space group $$P\bar 1$$ (No. 2). The structure was refined toR=4.42% for those 6426 reflections with 20=5–50o and |F o|〉6σ(F). Ruthenium ligand distances are Ru−Cl=2.423(2)Å, Ru−PPh3=2.346(2)Å and Ru−N=2.056(4)–2.098(4)Å. Both the Ru(II)-containing cation and the perchlorate anion are ordered, but the toluene and acetonitrile exhibit an interesting type of scrambled disorder about the inversion center atx=1,y=1/2,z=0.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01677780
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  • 12
    Electronic Resource
    Electronic Resource
    Structure of a 1:1 complex between the anthelmintic drug mebendazole and propionic acid (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 11-15 
    Details
    ISSN: 1572-8854
    Keywords: Mebendazole–propionic acid complex ; molecular complex ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Recrystallization of the anthelmintic drug mebendazole from propionic acid yields a 1:1 molecular complex which crystallizes in the triclinic system space group $${P\bar 1}$$ , a = 5.928(2), b = 11.066(2), c = 14.337(6)Å, α = 94.89(3), β = 101.56(3), γ = 96.18(2)°, and Z = 2 complex units in the unit cell. An x-ray diffraction study revealed an R 2 2 (8) hydrogen bonding system in the complex, involving the unprotonated imidazole N and amide N–H function of the drug and the acid carboxylic group. Complex molecules form centrosymmetric dimers by intermolecular N–H···O hydrogen bonding involving the protonated imidazole N atom and the benzoyl O atom of the drug molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021766300133
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  • 13
    Electronic Resource
    Electronic Resource
    Crystal structure and EPR spectra of glycilglycilglycinocopper(II)bromide sesquihydrate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 61-68 
    Details
    ISSN: 1572-8854
    Keywords: Cu(II) complex ; crystal structure ; EPR spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Cu(glyglygly)Br·1·5H2O, crystallizes in the space group C2/c, with a = 21.468(7), b = 6.716(5), c = 16.166(6) Å, β = 98.39°, and Z = 8. The tripeptide is bonded to one Cu(II) ion through the nitrogen [Cu–N=1.97(1)Å] and oxygen [Cu–O=2.019(8)Å] atoms of the amino end glycine residue and to another Cu(II) through one oxygen atom [Cu–O=1.931(9)Å] of the terminal carboxyl group. This give rise to covalently bonded and infinite ···–Cu–tripeptide–Cu–··· chains. These chains are linked to one another by a network of H-bonds involving the water molecules and bromide ions. The Cu(II) ion is in a distorted tetragonal pyramidal coordination polyhedron. At the corner of the base of the pyramid are the terminal glycine nitrogen and oxygen atoms of one tripeptide, a carboxylic oxygen of another tripeptide and a bromide ion. The fivefold coordination is completed with a water molecule at the top of the pyramid [Cu–Ow=2.286(9)Å]. For all orientations of the applied magnetic field the single crystal EPR spectra display a single anisotropic exchange collapsed resonance without hyperfine structure. Its position was measured in three perpendicular planes and the crystal g-tensor evaluated from the data. This tensor is interpreted in terms of the contributing Cu(II) complexes in the unit cell to deduce the principal values g1 = 2.273, g2 = 2.050 and g3 = 2.131 for the molecular gyromagnetic tensor. We also discuss the magnitude of the exchange interaction between neighboring copper ions in the lattice on the basis of the features in the EPR spectra and the structural information.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021734820606
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  • 14
    Electronic Resource
    Electronic Resource
    Reaction of 2-methylnaphthalene with hexachlorocyclopentadiene and structural characterization of a new addition-substitution product (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 787-790 
    Details
    ISSN: 1572-8854
    Keywords: 2-Methylnaphthalene ; hexachlorocyclopentadiene ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-Methylnaphthalene undergoes Diels-Alder addition and substitution with hexachlorocyclopentadiene to give two products, 1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4;5,8-dimethanotriphenylene 1 and 1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-(1′,2′,3′,4′,5′-pentachlorocyclopentadienyl)methyl-1,4;5,8-dimethanotriphenylene 2. The molecular structure of 2 has been characterized by X-ray crystallography: C26H9Cl17, monoclinic, space group P21/c, with a = 15.316(3), b = 13.698(3), c = 16.116(3) Å, β = 96.113(3)°, and Z = 4.
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    URL: http://dx.doi.org/10.1023/A:1021819518557
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  • 15
    Electronic Resource
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    Synthesis and crystal structure of [(PhenH)(PhenH2)][BiCl6]·2H2O with different o-phenanthroline protonations (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 791-796 
    Details
    ISSN: 1572-8854
    Keywords: Halobismuthate(III) ; phenanthroline ; synthesis ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction between bismuthate oxide and phen (1,10-phenanthroline) in acid medium led to the isolation of the unusual [(PhenH)(PhenH2)][BiCl6]·2H2O derivative, which has been characterized by X-ray analysis and IR spectroscopy. The compound crystallizes in the triclinic space group $$[\text[P\bar 1]]$$ with a = 8.313(2), b = 9.349(2), c = 9.807(3) Å, α = 86.39(3), β = 110.27(3) and γ = 106.48(3)°. The crystal structure is made of [BiCl6]3− anions and [(PhenH)(PhenH2)]3+ cations. A network of hydrogen bond interactions involving the two clathrated water molecules, the phenanthroline moiety and the chlorines characterizes the entire structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021871502627
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  • 16
    Electronic Resource
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    Tris-(thiocyanato)-bis-(hexamethylenetetramine)-nona-(aquo) lanthanum(III): synthesis, crystal structure, IR and Raman characterization (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 879-884 
    Details
    ISSN: 1572-8854
    Keywords: Lanthanum complex ; hexamethylenetetramine ; IR spectra ; thiocyanates ; coordination number nine ; tricapped trigonal prism ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound (LaC15H42N11O9S3) was prepared and characterized by means of X-ray, IR and Raman measurements. The crystals are orthorhombic: Pnma (No. 62), a = 21.117(2), b = 14.736(2), c = 10.082(1) Å, and Z = 4. The structure consists of polyhedra with a La(III) ion in the center of them and hexamethylene molecules, which link these polyhedra. Each La(III) ion coordinates seven molecules of water and two thiocyanate ions via nitrogen atoms. The IR and Raman spectra, which have been obtained and interpreted, are in good agreement with X-ray results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022846402229
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  • 17
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    Preparation and crystal structures of the Ce(IV) β-diketonates, [Ce(tmhd)4] and [Ce(pmhd)4] (tmhd =2,2,6,6-tetramethylheptane-3,5-dionate and pmhd = 1-phenyl-5-methylhexane-1,3-dionate) (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 267-276 
    Details
    ISSN: 1572-8854
    Keywords: Cerium(IV) ; β-diketonate ; volatility ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The cerium(IV) β-diketonate compounds [Ce(β-diket)4] [where β-diket = tmhd (2,2,6,6-tetramethylheptane-3,5-dionate) 1, pmhd (1-phenyl-5-methylhexane-1,3-dionate) 2] were prepared by reacting cerium(IV) ammonium nitrate [CAN; Ce(NH4)2(NO3)6] with the respective Na(β-diket) compound in ethanol, and structurally characterized by single crystal X-ray diffraction. Compound 1 crystallizes in the triclinic space group $$P \bar 1$$ with a = 12.472(4), b = 19.972(5), c = 21.436(3) Å, α = 97.05(7), β = 90.16(2), γ = 106.55(3)°, V = 5076(2) Å3, Z = 4, T = 150(2) K. Compound 2 crystallizes in the monoclinic space group P21/n. with a = 14.817(6), b = 17.123(6), c = 19.146(3) Å, β = 105.46(4)°, V = 4682(3) Å3, Z = 4, T = 150(2) K. Crystals of 1 contain two independent [Ce(tmhd)4] molecules, with four chelating tmhd ligands bonded to each metal in a distorted dodecahedral arrangement; the cerium atom in 2 is also bonded to four chelating pmhd ligands but in this case the coordination geometry is closer to square antiprism. Both complexes are air and moisture stable. Sublimation studies reveal that 1 sublimes almost quantitatively, while 2 is comparatively involatile.
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    URL: http://dx.doi.org/10.1023/A:1021897102260
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  • 18
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    Molecular structure and spectral characteristics of bis(S-methyl-N-(2-pyridyl)methylendithiocarbazato)nickel(II), (Ni(NNS)2) (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 871-874 
    Details
    ISSN: 1572-8854
    Keywords: Nickel(II) complex ; crystal structure ; Schiff base
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A nickel(II) complex of the pyridine-2-aldehyde Schiff base of S-methyldithiocarbazate (HNNS) has been synthesized and characterized by means of elemental analysis, IR and UV-vis spectra. The crystal structure of the complex has been determined by single-crystal X-ray diffraction. The complex crystallizes in the monoclinic, space P21/c, with a = 14.092(2), b = 16.886(2), c = 8.857(2)Å; β = 105.78(3) °, V = 2028.2(6) Å3, and Z = 4. The nickel atom is octahedrally coordinated by two uninegatively charged tridentate Schiff base in a mer-configuration via the pyridine nitrogen atom, azomethine nitrogen atom, and mecaptide sulfur atom.
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    URL: http://dx.doi.org/10.1023/A:1022842301321
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  • 19
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    Benztropine mesylate: crystal structure and kinetics of dehydration (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 885-892 
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    ISSN: 1572-8854
    Keywords: Benztropine mesylate ; crystal structure ; thermal analysis ; dehydration kinetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of benztropine mesylate has been determined. It is orthorhombic, Pbca, with a = 12. 885(8)Å, b = 32.012(9)Å, and c = 10.027(3) Å. It exhibits similar packing to that seen in the previously reported crystal structure of benztropine mesylate monhydrate. X-ray powder diffraction patterns have been used to identify the anhydrous and monohydrate forms. The dehydration of the monohydrate follows a first-order reaction mechanism with activation energy of 92(8) kJ mol−1.
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    URL: http://dx.doi.org/10.1023/A:1022898419067
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  • 20
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    Synthesis and X-ray crystallographic characterization of [Cd(NO3)2(15-Crown-5)] and [Cd(NO3)2(18-Crown-6)] (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 521-527 
    Details
    ISSN: 1572-8854
    Keywords: Cadmium ; crown ether ; 15-crown-5 ; 18-crown-6 ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of 15-crown-5 or 18-crown-6 in 3:1 (v/v) CH3CN:CH3OH with Cd(NO3)2·4H2O followed by slow evaporation produces [Cd(NO3)2(15-crown-5)] or [Cd(NO3)2(18-crown-6)]. Crystals of [Cd(NO3)2(15-crown-5)] are orthorhombic with space group Pbca and cell parameters a = 13.562(5), b = 15.941(9), and c = 15.011(7) Å at 295 K. [Cd(NO3)2(18-crown-6)] crystallizes in the monoclinic space group C2/c with a = 11.235(2), b = 11.196(5), c = 15.385(3) Å, and β = 99.89(2)° at 295 K. The metal center in [Cd(NO3)2(15-crown-5)] rests atop the macrocyclic donor array with two cis-bound nitrate anions and adopts a distorted tricapped trigonal prismatic geometry. [Cd(NO3)2(18-crown-6)] resides on an equatorial two-fold rotation axis with Cd2+ coordinated in the 18-crown-6 cavity and the nitrate anions oriented in twisted trans positions.
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    The crystal and molecular structure of (−)—Crinine (C16H17NO3) (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 577-579 
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    ISSN: 1572-8854
    Keywords: (−)—Crinine ; Pancratium ; alkaloid ; Amaryllidaceae ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract (−)—Crinine, C16H17NO3, is an alkaloid extracted from the bulbs of Pancratium maritimum L. (Amaryllidaceae). The compound crystallizes in the space group P212121 with cell dimensions a = 6.040(1), b = 12.382(1), c = 17.861(2) Å, with Z = 4. The molecule has five rings and an OH group. The N-containing, five-membered ring and the D ring have envelope conformations. The A and B rings have distorted chair and half-chair conformations, respectively.
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  • 22
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    Crystal structure of 2,2,4,7,7-pentamethyl-3,6-dithiaoctane tetracarbonyl tungsten(0) (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 217-220 
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    ISSN: 1572-8854
    Keywords: Metal carbonyl complexes ; chelate complexes ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The x-ray crystal structure of the complex η2-PDOW(CO)4 (five-membered ring, PDO = 2, 2, 4, 7, 7-pentamethyl-3,6-dithiaoctane) is reported. The complex crystallizes in the monoclinic crystal system, space group P21/c, [#14] with unit cell parameters a = 14.002(14) Å, b = 9.340(10) Å, c = 15.094(12) Å, β = 92.67(4)°, V = 1972(3) Å3; Z = 4. The arrangement of the ligands around the metal atom is distorted from octahedral geometry. Large C–O bond distances and short W–C bond distances of the carbonyl groups located at a trans position with respect to PDO is indicative of a trans influence. The W–S(1) and W–S(2) bond distances of 2.545(3) and 2.545(2) Å, respectively, are shorter than observed for closely related complexes.
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  • 23
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    Crystal structure of tris(triphenylsiloxy)borane·triphenylsilanol (1:1) adduct (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 277-281 
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    ISSN: 1572-8854
    Keywords: Triphenylsiloxy ; silanol ; borane ; crystal structure ; adduct
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the triclinic space group $$P \bar 1$$ , with a = 14.458(6), b = 14.630(5), c = 14.721(8) Å, α = 79.75(2), β = 80.11(3), γ = 80.50(3)°, and Z = 2. The crystal structure consists of molecules of (Ph3SiO)3B and Ph3SiOH linked by an weak B···(silanol) acceptor-donor bond, additionally stabilized by OH(silanol)···O(siloxy) hydrogen bonds. The average B–O, Si–O distances and B–O–Si angle are 1.369, 1.649 Å and 137.2°, respectively.
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  • 24
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    17α-acetoxy-17β-methyl-16β-phenyl-D-homo-4,6-pregnadiene-3,17a-dione: synthesis and crystal structure determination of a new rearranged pregnane derivative (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 487-491 
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    ISSN: 1572-8854
    Keywords: Steroid ; pregnadiene ; x-ray diffraction ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound is C29H34O4, tetragonal, P43, a = b = 10.310(1), c = 23.871(2)Å. The A, B, C, and D rings adopt envelope, half-chair, chair, and distorted chair conformations, respectively. The phenyl ring is planar. The methyl substituents at the A/B, C/D, and at C(17) are axial; and the –OCOCH3 group at C(17) and phenyl ring at C(16) are equatorial. The molecules in the crystal are held together by van der Waals forces and several C–H···O hydrogen bond interactions.
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    Structure, absolute configuration, and conformation of the antimalarial compound, Artemisinin (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 539-543 
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    ISSN: 1572-8854
    Keywords: Antimalarial ; crystal structure ; peroxy bridge
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the antimalarial compound Artemisinin (formerly known as Qinghaosu), C15H22O5 has been determined by direct methods. Crystals are orthorhombic colorless needles, space group P212121, Z = 4. D c = 1.299 g cm −3, with unit cell parameters a = 6.3543(9), b = 9.439(3), c= 24.066(4) Å. The molecule incorporates a fused ring system containing a six-membered ring C which includes an oxygen bridge and a peroxy-bridge. The ring C has a distorted boat conformation and the C - O - O - C torsion angle is 47.8(2)°. Rings A and D have symmetrical chair and distorted chair conformations, repectively. Ring junctions A/B, A/D, and C/D are cis, junction B/D is trans. All inter-molecular contacts are van der Waals. The absolute configuration of Artemisinin was determined from the refined value of the Flack x parameter. [The atomic coordinates given in a previous structure analysis, “Crystal Structure and Absolute Configuration of Qinghaosu,” Qinghaosu Research Group, Institute of Biophysics, Academica Sinica, Scientia Sinica, Vol. XXIII No. 3, 380 (1980), do not display the molecule in its absolute configuration.]
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  • 26
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    Crystal structure of [Mn2(III)(salpa)2Cl2(H2O)2] (H2salpa = 1-(salicylaldeneamino)-3-hydroxypropane) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 203-206 
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    ISSN: 1572-8854
    Keywords: Manganese(III) ; Schiff base ; hydrogen bonding ; crystal structure ; Jahn-Teller distortion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The manganese complex, (Mn2(III)(salpa)2Cl2(H2O)2], has been prepared and its structure determined using x-ray crystallography. The dimer is a di-μ2-alkoxo complex which is a six-coordinate manganese dimer with unsupported alkoxide bridges and a rare example of a chloride- and water-containing manganese dimer. The complex crystallizes in the monoclinic space group P21/c with a = 9.315(5), b = 11.130(4), c = 11.637(5) Å, β = 104.33(3)°, V = 1169.0(9) Å3, and Z = 2. The structure comprises discrete binuclear clusters in which the metal atoms are bridged by two alkoxo oxygens of the salpa2− ligands. The Mn—O and Mn—N distances are in good agreement with those found for other manganese(III) Schiff base complexes. The Mn—Cl and Mn—O3 distances are 2.585(2) and 2.371(2) Å, respectively, and the Mn ··· Mn distance is 3.001(1) Å. In the crystal, there are two types of hydrogen bonding between the H2O molecule and the Cl atom with Cl ··· H(H2O) distance of 2.33(6) (intramolecule: −1 + x, y, −1 + z) and 2.68(6) Å (intermolecule: −1 + x, 0.5−y, −0.5 + z).
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  • 27
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    Molecular structure of ThBr4(DME)2 (DME = 1,2-dimethoxyethane) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 243-246 
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    ISSN: 1572-8854
    Keywords: Thorium ; dimethoxyethane ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The molecular structure of ThBr4(DME)2 (DME = 1,2-dimethoxyethane), the first structurally characterized thorium complex containing a simple bidentate ether ligand, is described. The eight-coordinate complex presents a distorted dodecahedral geometry, with Th—Br and Th—O bond lengths in the ranges 2.8516(13)–2.8712(13) Å and 2.564(8)–2.620(8) Å, respectively. ThBr4(DME)2 is monoclinic, space group P21/n, a = 7.672(1), b = 14.581(1), c = 15.847(2) Å, β = 102.24(1)°, V = 1732.4(3) Å3, and Z = 4.
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    Synthesis and crystal structure of the copper(II) complex with novel Schiff base ligand: Cu(C8H7O2N)2(OH2) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 295-298 
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    ISSN: 1572-8854
    Keywords: Copper ; crystal structure ; synthesis ; Schiff base ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title complex Cu(C8H7O2N)2(OH2) crystallized in the orthorhombic space group, Pbca with unit cell parameters: a = 15.242(2), b = 11.782(4), c = 17.946(4) Å, and Z = 8. Two nitrogen atoms, two phenolic oxygen atoms of the ligand, and one water molecule are coordinated with copper to form a distorted tetragonal pyramidal polyhedron.
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  • 29
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    Synthesis and crystal structures of quadruply carboxylate-bridged dimeric lanthanide(III) complexes of betaine (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 309-316 
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    ISSN: 1572-8854
    Keywords: Europium ; terbium ; betaine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Three dimeric lanthanide(III) complexes, [Eu2(bet)8(H2O)4](CIO4)6 (1), [Tb2(bet)8(H2O)4](ClO4)6 (2), and [Eu2(bet)4(H2O)8] Cl6·6H2O (3) (bet = Me3N+CH2COO−, trimethyl-aminoacetate), have been prepared and structurally characterized by X-ray crystallography. Complex 1 crystallizes in the monoclinic space group P21/c, with a = 11.7807(8), b = 27.757(5), c = 11.7980(8) Å, β = 99.500(4)°, V = 3805.1(8) Å3, and Z = 2. Complex 2 is isomorphous to complex 1, crystallizing in the monoclinic space group P21/c, with a = 11.7769(14), b = 27.725(3), c = 11.795(5) Å, β = 99.668(14)°, V = 3797(2) Å3, and Z = 2. Complex 3 crystallizes in the orthorhombic space group Pbca, with a = 12.5664(8), b = 17.8645(9), c = 22.2573(8) Å, V = 4996.6(4) Å3 and Z = 4. Both complexes 1 and 2 comprise quadruply carboxylate-O,O′-bridged [M2(bet)4]6+ dimeric cores (M = Eu, Tb), and each metal ion is further coordinated by two terminal aqua ligands and two monodentate bet carboxylates to form a distorted square-antiprismatic coordination geometry. Complex 3 also has a [Eu2(bet)4]6+ core, in which two bet ligands act in the η1:η1:μ2 bridging fashion, and the other two bet ligands in the less common η2:η1:μ2 bridging fashion, namely bridging-chelate mode. Each europium(III) ion in complex 3 is further coordinated by four water molecules to complete a monocapped square antiprism.
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    Copper, a chemical Janus: two copper(II) complexes with different ligand in one single crystal (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1085-1088 
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    ISSN: 1572-8854
    Keywords: crystal structure ; copper(II) complexes ; dinuclear complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A chemical Janus, binuclear copper(II) complexes, {[Cu(TPA)Cl][Cu(BPA)Cl]}(ClO4)2 (TPA = Tris(2-pyridylmethyl) amine, BPA = bis-(2-pyridylmethyl)amine) containing two different ligands has been synthesized and characterized by X-ray single crystal analysis. Crystal data: triclinic, space group P1$sm, a = 12.529(3), b = 12.655(3), c = 13.458(3) Å, α = 70.48(3), β = 67.40(3), γ = 75.81(3)°, D x = 1.648 mg m−3, and Z = 2. The molecular structure shows that the binuclear copper complex consists of two positive cation and two perchlorate anions. The positive cations moieties have different ligands. Cu(1) is coordinated by four nitrogen atoms from TPA and one chloride atom, forming a square-pyramidal geometry, whereas the coordinate number of Cu(2) is four, three of which are from BPA, one from chloride. There are two weak bonds between the Cl(2a) ion and the Cu(2) ion (2.844 Å) and the distance of Cu(2)=O(13) is 2.750(9) Å.
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    Molecular gears: Structures of (9,10-triptyceno) crown ethers (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 513-521 
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    ISSN: 1572-8854
    Keywords: nanotechnology ; molecular devices ; triptycene ; crown ether ; crystal structure ; thallium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The incorporation of 9,10-triptycene unit in a crown ether is examined from a structural perspective. Insertion of a triptycene group into 18-crown-6 stretches the crown into an ellipse, as seen in structures presented here of 9,10-triptyceno-22-crown-6 and its thallium complex. Symmetric addition of two triptycene groups into 18-crown-6 results in the sterically congested bis(9,10-triptyceno)-26-crown-6, whose crown cavity is filled with the π-clouds of two arene groups. The larger bis(9,10-triptyceno)-32-crown-8 is more sterically relaxed. The structures of these bis(triptyceno)crown ether molecules are the first with two triptycene groups simultaneously linked through their 9 and 10 positions, thereby forming a simple molecular gearing mechanism. The compound 9,10-triptyceno-22-crown-6 (1) crystallizes in the orthorhombic space group Pbca with a = 10.7962(7), b = 15.826(3), c = 31.147(5) Å, V = 5321.8(12) Å3, and Z = 8; its complex with TlNO3 (Tl-1) crystallizes in the monoclinic space group P21/c with a = 8.1884(14), b = 19.552(2), c = 20.575(4) Å, β = 97.062(8)°, V = 3269.2(9) Å3, and Z = 4; bis(9,10-triptyceno)-26-crown-6 (2) crystallizes in the triclinic space group P $$\bar 1$$ with a = 8.6488(11), b = 10.7718(12), c = 12.3324(12) Å, α = 111.58(1), β = 100.55(1), γ = 106.43(1)°, V = 970.3(5) Å3, and Z = 1; and bis(9,10-triptyceno)-32-crown-8 (3) crystallizes in the orthorhombic space group Pna21 with a = 20.186(3), b = 8.558(2), c = 25.623(2) Å, V = 4426.2(14) Å3, and Z = 4.
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    The structure of bis(trimethylammonium) undecachlorotriantimonate(III) [(CH3)3NH]2Sb3Cl11 containing a novel antimony(III) anion (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 555-560 
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    ISSN: 1572-8854
    Keywords: alkylammonium chloroantimonates(III) ; hydrogen bonds ; disorder ; lone electron pair ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of [(CH3)3NH]2Sb3Cl11 (space group P21/n; a = 10.374(2), b = 23.723(5), c = 11.884(2) Å, β = 113.46(3)°; V = 2682.9(9) Å3) consists of a structurally novel [Sb3Cl2− 11] anion and two crystallographically nonequivalent trimethylammonium cations. The anion is composed of three deformed octahedra in the asymmetric part of the unit cell. The octahedra are connected with each other by edges and corners forming a characteristic polyanionic layer. Trimethylammonium cations, one ordered and one disordered, are connected to the inorganic sublattice by N—H· · ·Cl hydrogen bonds.
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    Crystal structure of the Λ-[4M] enantiomer of cis-diaqua-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-N5,O4) copper(II) perchlorate monohydrate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 571-574 
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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 Single-crystal X-ray diffraction studies have been performed on the complex cis-diaqua-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O4,N5) copper(II) perchlorate monohydrate, [Cu(DLM)2(H2O)2](ClO4)2 · H2O. This compound crystallizes in the orthorhombic system, P212121 space group, Z = 4 with a = 8.749(1) Å, b = 14.213(1) Å, c = 21.200(2) Å, and V = 2636.2(4) Å3. The metal ion is surrounded in octahedral geometry by two mutually quasi-perpendicular N5,O4-coordinated lumazine chelators with the O4 atoms trans and the N5 atoms cis. The polyhedron is completed by two cis-coordinated water molecules. The absolute configuration of the complex can be described, following Bailar's nomenclature, as the enantiomer Λ of the stereoisomer 4M. A three-dimensional hydrogen-bond network is defined by water molecules, perchlorate anions, and the O2 of the pteridine A.
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    Synthesis and characterization of the dodecanuclear heterobimetallic Mo—Cu—S cage cluster: (Ph4P)2[{Mo2Cu2O2S2(S2)2}3(μ6-S)] (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 581-586 
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    ISSN: 1572-8854
    Keywords: dodecanuclear heterobimetallic ; molybdenum-copper cluster ; cage ; μ6-S ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex (Ph4P)2[Mo2S2O2(S2)(S4)] reacts with CuBr to give the dodecanuclear heterobimetallic Mo—Cu—S cage cluster: (Ph4P)2[{Mo2Cu2O2S2(S2)2}3(μ6-S)] (1), which crystallizes in the triclinic space group P1¯, a = 14.445(5), b = 15.396(5), c = 18.858(5) Å, α = 103.12(3), β = 101.93(2), γ = 113.92(3)°, and V = 3517(2) Å3 for Z = 2. The anion 1 can be described as a cage with S2− at the center binding to six Cu atoms; the cage has two big windows each composed of a puckered Cu3S6 9-membered ring.
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  • 35
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    Crystal and molecular structure of five coordinate copper(II) complex with 2,6-bis[1-(methoxycarbonylmethyl–hydrazono)ethyl] pyridine (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 575-580 
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    ISSN: 1572-8854
    Keywords: copper(II) complexes ; 2,6-diacetylpyridine derivative ; open-chain ligand ; crystal structure ; trigonal-bipyramidal geometry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound was obtained by a template synthesis from 2,6-diacetylpyridine, ethylhydrazinoacetate and CuCl2·2H2O (molar ratio 1:2:1, in methanol), and its structure has been determined by single-crystal X-ray diffraction: monoclinic space group P21/c, a = 13.906(5), b = 18.199(6), c = 16.641(6) Å, β = 107.18(3)°, and z = 4. The ligand was found to be tridentate in a trigonal-bipyramidal coordination geometry with two chloride ligands. There are two independent complex molecules, one of which is hydrogen bonded to the water of crystallization.
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    Synthesis and crystal structure of the heterometallic square-chain polythiometalate: {[W4Ag5S16]2 · [La(DEF)2(DMF)6][La(DEF)4(DMF)4]}n (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 629-633 
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    ISSN: 1572-8854
    Keywords: heterometallic polymeric cluster ; polythiometalate ; synthesis ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex (NH4)2 WS4 reacts with AgNO3 and La(NO3)3 · 6H2O in a mixture of DEF/DMF (DEF—N,N′-diethylformamide), to give a new heterometallic square-chain polythiometalate {[W4Ag5S16]2 · [La(DEF)2(DMF)6] · [La(DEF)4(DMF)4]}n (1). 1 crystallizes in the monoclinic space group P2/c, a = 19.5534(8), b = 16.9552(6), c = 22.3479(9) Å, β = 106.053(1)°, V = 7120.1(5) Å3, and Z = 2. The anion polymeric chain of 1 can be regarded as an octanuclear cyclic cluster of [W4Ag4S16]4− fragments linked through Ag+ ions. The polymeric chain is extended through the parallel edges of the square unit. The mean W—Ag distance is 2.963(16) Å. The La3+ cations are coordinated by different solvent molecules, the average La—O bond of these large trivalent cations is 2.47(1) Å.
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    Absolute configuration of C23H34O8Si, the product of an asymmetric synthesis involving the Rh(II) catalyzed reaction of a chiral vinyldiazomethane with methyl-2-methyl-3-furoate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 707-711 
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    ISSN: 1572-8854
    Keywords: oxabicyclo[3.2.1]octadiene ; absolute configuration ; asymmetric synthesis ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound under investigation crystallizes in the noncentrosymmetric orthorhombic space group P212121 with a = 7.9358(11), b = 11.0532(13), c = 29.2425(43) Å, volume = 2565.0(6) Å3, and Z = 4. The C23H34O8Si molecule contains three chiral centers (one of which is of known configuration, based upon an (R)-pantolactone auxillary group). We have determined the absolute configuration of this species (via the anomalous dispersion of Si relative to C and O) and show that it is consistent with the known configuration of the (R)-pantolactone moiety.
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    Absolute configuration of C20H30O6Si, a species with a (1R,5R)-8-oxabicyclo[3.2.1]octa-2,6-diene core produced selectivity by the rhodium(II) octanoate catalyzed decomposition of a chiral vinyldiazomethane in the presence of furan (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 713-717 
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    ISSN: 1572-8854
    Keywords: oxabicyclo[3.2.1]octadiene ; absolute configuration ; asymmetric synthesis ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound under investigation crystallizes in the noncentrosymmetric monoclinic space group P21 with a = 9.1798(23), b = 6.6606(18), c = 17.6591(41) Å, β = 94.342(20)° and Z = 2. The C20H30O6Si molecule contains three chiral centers (one of which is of known configuration, based upon an (R)-pantolactone auxiliary group). We have determined the absolute configuration of this species (via the anomalous dispersion of Si relative to C and O) and show that it is consistent with the known configuration of the (R)-pantolactone moiety
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    Synthesis and crystal structure of 1,1′-di(ethylpropionato)-2,2′-biimidazole, a macromolecular precursor (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 765-768 
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    ISSN: 1572-8854
    Keywords: 2,2′-biimidazole ; diester ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 1,1,′-Di(ethylpropionato)-2,2′-biimidazole, C16H22N4O4, crystallizes from ice-cold ethanol in the space group P $$\bar 1$$ , with a = 4.6742(9), b = 9.1119(13), c = 10.175(2) Å, α = 96.22(1), β = 96.29(2), γ = 97.53(1)°, and Z = 1. The molecule crystallizes with coplanar rings and the substituents assume a trans conformation with a center of inversion between the bridging carbon atoms.
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    The crystal and molecular structure of mercury(II) bis(isopropyl)dithiophosphate, Hg[S2P(OPri)2]2, revisited: new comments about its supramolecular self-organization (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 831-836 
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    ISSN: 1572-8854
    Keywords: Hg coordination ; crystal structure ; organomercury derivatives
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the title compound, Hg[S2P(OPri)2]2, has been determined by single-crystal X-ray diffraction. The compound crystallizes in the centrosymmetric P21/c space group with a = 11.800(1), b = 8.925(2), c = 22.167(2) Å, β = 94.988(7)°, and Z = 4. The same compound has been previously reported but the structure is described there in the space group C2/c. In both cases, one phosphorodithioate moiety acts as a chelating group and the other as a bridging group between neighboring mercury atoms (related to one another by the twofold screw axis), giving rise to an infinite polymer along the direction of the b axis. It turns out that in spite of the difference in space group symmetry, the structures are remarkable similar in that they are formed from infinite polymers of similar geometry. The coordination around the Hg ion shows, however, significant differences, mainly for the bridging Hg—S(4) bond length, which is 0.16 Å smaller than that previously reported.
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    Generation and intermolecular trapping of a cage-annulated cycloalkylidenecarbene (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 329-333 
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    ISSN: 1572-8854
    Keywords: Carbene ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Base-promoted reaction of 11-methylenepentacyclo[5.4.0.02,6.03,10.05, 9]undecan-8-one (5) with diethyl diazomethylphosphonate when performed in the presence of excess cyclohexene, resulted in the formation of the corresponding cycloalkylidenecarbene, 6, which subsequently was trapped in situ to afford 8-methylene-11-(7′-bicyclo[4.1.0]heptylidene)pentacyclo-[5.4.0.02, 6.03, 10.05, 9]undecane (7, obtained in 44% yield as a mixture of exo, endo isomers). Subsequent reaction of 7 with dichlorocarbene (generated under phase transfer catalytic conditions) produced the corresponding mono- and di-:CCl2 adducts [i.e., 8 (64% yield) and 9 (5% yield), respectively]. The structure of 9 was established unequivocally via application of single crystal X-ray analysis: Triclinic, P1¯, a = 6.276(2), b = 8.700(2), c = 18.550(3) Å, α = 76.52(3), β = 87.59(3), γ = 70.88(4)° Z = 2; D calc 1.486 g cm−3.
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    Crystal structure of the addition compound of N,N′-bi(2-pyridylmethyl)-oxamide and complex of manganese with 1,10-phenanthroline (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 623-627 
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    ISSN: 1572-8854
    Keywords: crystal structure ; manganese complex ; disubsituted oxamide ; addition compound
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the addition compound, Mn(phen)3(PMoxdH2)(ClO4)2 was established by X-ray crystallography, where PMoxdH2 is N,N′-bi(2-pyridylmethyl)-oxamide. Six nitrogen atoms of the three 1,10-phenanthroline bind to the manganese ion and the oxygen atom of PMoxdH2 is uncoordinated. The addition compound crystallizes in the monoclinic space group C2/c, with lattice parameters a = 23.780(6), b = 11.948(5), c = 18.466(6) Å, β = 117.38(3)°, V = 4659(3) Å3, and Z = 4.
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    Synthesis and crystal structures of two potential gem-di(pyrazolyl)cycloalkane ligands, 1,1-di(pyrazol-1-yl)cyclohexane [C6H10(C3N2H3)2] and 1,1-di(pyrazol-1-yl)cyclopentane [C5H8(C3N2H3)2] (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 659-665 
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    ISSN: 1572-8854
    Keywords: pyrazolyl derivative ; substituted cyclopentane ; substituted cyclohexane ; crystal structure ; bidentate ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The species 1,1-di(pyrazol-1-yl)cyclohexane, C12H16N4, crystallizes in the monoclinic space group P21/c with a = 8.340(2), b = 14.281(5), c = 10.153(3) Å, β = 106.86(2)°, and Z = 4. The cyclohexane moiety has the chair conformation. The congener, 1,1-di(pyrazol-1-yl)cyclopentane, C11H14N4, while not isomorphous, also crystallizes in space group P21/c with a = 14.350(2), b = 6.776(1), c = 11.043(2) Å, β = 100.68(1)°, and Z = 4. The cyclopentane ring has a conformation in which four carbon atoms are essentially coplanar, while the fifth (that with the two pyrazolyl substituents) lies 0.63 Å from this plane, resulting in a bend of 41.3° across the C(2)···C(5) vector. The hydrogen atoms in each structure were located directly and their coordinates refined.
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    Synthesis and crystal structure of 4,5-(cis-cyclohexylenedithio)-1,3-dithiole-2-one (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 719-723 
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    ISSN: 1572-8854
    Keywords: synthesis ; crystal structure ; independent molecules
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The x-ray crystal structure of 4,5-(cis-cyclohexylenedithio)-1,3-dithiole-2-one has been determined. Yellow block shaped crystals of C9H10OS4 crystallize in the space group P $${\bar 1}$$ with cell dimensions a = 8.872(4), b = 9.330(8), c = 14.333(12) Å, α = 95.23(7), β = 91.09(5), γ = 107.60(5)°, V = 1124.8(14) Å3, and Z = 4. This compound has two S---S contacts [3.574, 3.610 Å] shorter than 3.70 Å and the usual disordered ethylene moiety [C(3)—C(8)] of the six-membered ring is fixed by the cis-cyclohexylene subsitituent. This means that it may be a new precursor for conducting and strong near-IR absorbing nickel-dithiolenes. Also, it provides the first example of polymorphism of the dmit derivatives and contains two independent molecules I and II in the asymmetric unit.
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    The crystal and molecular structure of 2-S-methylthiouracil (1999)
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    Journal of chemical crystallography 29 (1999), S. 725-727 
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    ISSN: 1572-8854
    Keywords: 2-thiouracil derivatives ; crystal structure ; S-methyl-thiouracil ; hydrogen bonding ; structural methylation and metallation effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-S-Methylthiouracil crystallizes in the triclinic space group P $${\bar 1}$$ with unit cell dimensions a = 5.508(4), b = 7.175(3), c = 8.522(2) Å, α = 80.83(2), β = 80.43(3), γ = 76.86(3)°, and Z = 2. The molecule exists in the crystal in the lactam form and is essentially planar. The molecular packing consists of molecules linked in centrosymmetric hydrogen-bonded pairs. The effects of methylation and subsequent metallation on the 2-thiouracil structure are discussed.
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    Crystal structure and emission study of [(PPh3)2Cu(dmp)-O-(dmp)Cu(PPh3)2]2+ (dmp = 2,9-dimethyl-1,10-phenanthroline) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 797-802 
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    ISSN: 1572-8854
    Keywords: synthesis ; crystal structure ; Cu(I) complex ; μ-oxo-bis(2,9-dimethyl-1,10-phenanthroline) ; luminescence
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and crystal structure of a luminescent dinuclear Cu(I) complex as the BF− 4 salt from toluene and methanol containing triphenylphosphine and μ-oxo-bis(2,9-dimethyl-1,10-phenanthroline) is described. The coordination geometry about the Cu(I) center is distorted tetrahedral. An unusual feature of the structure is a pseudo-inversion center located near the oxygen atom at approximately 0.51, 0.26, 0.25, such that all of the atoms except for the oxygen are related by a pseudo-inversion center to another atom in the same molecule, as well as by crystallographic inversion to the other molecule in the unit cell. The complex displays luminescence from an MLCT band in fluid solution and emission from both a metal-centered charge-transfer and intraligand (phenanthroline) state at 77K in a chloroform snow. Crystal data: triclinic, P $$\bar 1$$ , a = 15.163(2), b = 16.985(2), c = 18.731(2) Å, α = 106.458(9), β = 91.416(8), γ = 102.557(9)°, V = 4496(1) Å3, and Z = 2.
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    Structural analysis of tris(tetra-n-butylammonium) hexakisisothiocyanatoyttrate(III) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 729-733 
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    ISSN: 1572-8854
    Keywords: crystal structure ; yttrium complexes ; isothiocyanate complexes ; octahedral coordination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structural analysis of [(n-C4H9)4N]3[Y(NCS)6] (I) using single-crystal diffraction data and full-matrix least squares refinement has been carried out. The hexaisothiocyanate complex crystallizes in the centrosymmetric triclinic space group P $${\bar 1}$$ (No. 2) with unit cell constants of a = 12.431(1), b = 12.866(1), c = 22.750(2) Å, α = 90.78(1), β = 92.05(1), γ = 96.67(1)°, and Z = 2. The molecular unit consists of three separate cationic tetra-n-butylammonium groups and an independent hexakisisothiocyanatoyttrate anionic group in which the six thiocyanate ligands are octahedrally coordinated through the N atom to the Y central ion. Selected bond distances and angles are presented as well as the synthesis and peripheral studies of (I).
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    Synthesis and structure of bis(dibenzoylmethane)copper(II) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 793-796 
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    ISSN: 1572-8854
    Keywords: copper complex ; crystal structure ; dibenzoylmethane complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Bis(dibenzoylmethane)copper Cu(dbm)2 has been synthesized and its structure determined by x-ray diffraction. It crystallizes in the monoclinic system, space group C2/c, with a = 25.936(3), b = 5.9806(8), c = 16.4908(16) Å, β = 114.998(8)°, Z = 4, and V = 2318.3(4) Å3. The Cu atom is located at a symmetry center and surrounded by four O atoms from two dbm molecules to form a plane square coordination environment. On the a–c plane the molecules are orderly arranged to result in a layered structure, and parallel to crystallographic b-axis they form a molecular column due to the effect of aromatic stacking.
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    Crystal structure of [WBr2(CO)(PPh2Cy)2(η2-MeC2Me)]·CH2Cl2 (Cy = cyclohexyl) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 809-812 
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    ISSN: 1572-8854
    Keywords: tungsten(II) ; dibromo ; carbonyl ; diphenylcyclohexylphosphine ; but-2-yne ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [WBr2(Co)(PPh2Cy)2(η2-MeC2Me)]·CH2Cl2 (Cy = cyclohexyl) crystallizes in the monoclinic space group, P21/n, with a = 10.606(12), b = 23.11(3), c = 18.19(2) Å, β = 106.070(10) Dcalc = 1.610g cm−3 for Z = 4. The tungsten coordination geometry can best be considered as a distorted octahedron, with the but-2-yne ligand occupying one coordination site, which has a trans-Br(2) group. The equatorial plane is made up of trans-PPh2Cy groups, with the bromo and carbonyl ligands occupying the other two sites.
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    1-(Ethoxymethyl)-6-(phenylselenyl)-5-ethyl uracil: a nucleoside analog (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 837-839 
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    ISSN: 1572-8854
    Keywords: acyclonucleoside analog ; 6-(phenyl selenyl) uracil derivative ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound, 1-(ethoxymethyl)-6-(phenylselenyl)-5-ethyl uracil, crystallizes in the monoclinic space group P21/n with unit cell parameters a = 5.304(1), b = 21.261(4), c = 13.996(4) Å, β = 94.30(2)°, and Z = 4. The acyclic chain C1′, O4′, C4′, C5′ is in fully extended form and nearly perpendicular to the uracil base. The molecules are held together by van der Waal's forces.
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    Mercury(II) halide complexes with N-donor organic ligands: crystal and molecular structure of HgI2R, R = 1,10-phenanthroline, 2,9-dimethyl-1,10-phenanthroline, bipyridine (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 825-830 
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    ISSN: 1572-8854
    Keywords: mercury halides ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis, characterization and single crystal X-ray structure of three compounds of general formula HgI2R (R = phen[1], dmph [2] and bpy[3]) are presented. The crystal data for the three compounds are: [1], triclinic, space group P $$\bar 1$$ (#2) a = 7.902(2), b = 9.479(2), c = 10.002(2) Å, α = 91.45(2), β = 111.34(2), γ = 100.82(2)° [2]: monoclinic, space group C2/c (#15) a = 15.670(3), b = 11.640(2), c = 9.730(2) Å, β = 114.57(3)° [3]: triclinic, space group P1¯ (#2) a = 9.472(1), b = 9.507(1), c = 9.023(1) Å, α = 98.46(1), β = 102.89(1), γ = 119.62(1)°. Compounds [1] and [2] are monomers, with highly distorted tetrahedral environments around Hg. In [3], instead, there is a significant intermolecular I···Hg interaction leading to the formation of softly bound dimers linking two pentacoordinated cations. The structure is compared with related ones in the literature.
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    Synthesis and crystal structure of [WI(CO)(cis-dppen) η2-MeC2Me)2]I·CH2Cl2 {cis-dppen = bis(diphenylphosphino)ethene} (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 907-911 
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    ISSN: 1572-8854
    Keywords: tungsten(II) ; Iodo ; carbonyl ; cis-bis(diphenylphosphino)ethene ; but-2-yne ; cationic ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex [WI(CO)(cis-dppen)(η2-MeC2Me)2]I·CH2Cl2(1) is prepared as a by-product from the reaction of equimolar quantities of [WI2(CO)(NCMe)(η2-MeC2Me)2] and cisdppen {dppen = bis(diphenylphosphino)ethene}. Complex 1, [WI(CO)(cis-dppen)(η2-MeC2Me)2]I·CH2Cl2 crystallizes in the triclinic space group $${\text{P}}\bar 1$$ with a = 11.189(13), b = 12.331(14), c = 15.395(17) Å, α = 83.61(1), β = 86.06(1), γ = 64.48(1)°, U = 1904 Å3, and Z = 2. The metal environment in the cation can best be considered as a distorted octahedron with the two but-2-yne groups taking up individual sites trans to phosphorus atoms of the dppen ligand. The coordination sphere is completed by mutually trans-carbonyl and iodide groups.
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    4-(1,4-Dimethoxy-2-naphthyl)-4- hydroxycyclohexanone and its ethylene ketal (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 955-959 
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    ISSN: 1572-8854
    Keywords: crystal structure ; intramolecular hydrogen bond ; 4-(1,4-dimethoxy-2-naphthyl)-4-hydroxycyclohexanone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Intramolecular hydrogen bonding in the solid state is reported for the title compound and its ethylene ketal. The title compound crystallizes in the triclinic space group, $$P\bar 1$$ with a = 9.590(3), b = 9.620(3), c = 9.844(2) Å, α = 97.67(2), β = 105.25(2), γ = 115.47(2), and Z = 2. The ethylene ketal crystallizes in the monoclinic space group, P21/c, with a = 7.230(2), b = 22.639(3), c = 10.839(2) Å, β = 101.47(2), and Z = 4. The intramolecular hydrogen bond length of 1.79 Å is the same for the ketone and ketal, but the O—H---O valence angle is 144° for the ketone and 165° for the ketal.
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    Crystal structure and physical characterization of neotame methanol solvate (1999)
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    Journal of chemical crystallography 29 (1999), S. 967-975 
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    ISSN: 1572-8854
    Keywords: neotame ; crystal structure ; methanol solvate ; thermal analysis ; powder X-ray diffractometry ; 13C solid-state nuclear magnetic resonance spectroscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the methanol solvate (empirical formula: 2C20H30N2O5·3CH3OH) of a new dipeptide sweetener, neotame (N-(3,3-dimethylbutyl)-L-α-aspartyl-L-phenylalanine 1-methyl ester), has been determined. Crystal data: a = 9.8989(1), b = 18.1331(1), c = 27.5725(1) Å, orthorhombic, space group P212121, with Z = 4. Each unit cell includes 8 neotame and 12 methanol molecules. Disorder exists in one neotame molecule and one methanol molecule. The crystals were characterized by the following techniques: hot-stage microscopy (HSM), Karl-Fischer titrimetry (KFT), powder X-ray diffractometry (PXRD), differential scanning calorimetry (DSC), thermogravimetry (TGA), 13C solid-state nuclear magnetic resonance (SSNMR) spectroscopy. Under HSM at a heating rate of 10°C/min in silicone oil, the sample melts at 64–84°C and liberates bubbles at 71–86°C. DSC in open pans shows two overlapping endotherms at 56 and 71°C, probably due to melting and desolvation, respectively. TGA in open pans shows 5.9% weight loss due to desolvation below 70°C. Under house vacuum (23 mm Hg) over phosphorus pentoxide at 23°C, the methanol solvate produces pure amorphous anhydrate, which converts to crystalline neotame monohydrate in the presence of moisture.
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    A study of two geometric isomers of 1,1′-bi-3-cyanocyclohex-2-enylidene (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 977-982 
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    ISSN: 1572-8854
    Keywords: cyano allyl radical ; thermal arrangement ; crystal structure ; isomer ; NMR, MM2
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The preparation, separation, crystal structure and 1H NMR spectra are reported for the two geometrical isomers of 1,1′-bi-3-cyanocyclohex-2-enylidene. The E-isomer crystallized as thin plates in the monoclinic space group P21/n with a = 5.3980(5), b = 7.0757(7), c = 15.300(2) Å, β = 94.571(2)°, and Z = 2. The structure has symmetry C2h. The Z-isomer crystallized as needles in the triclinic space group P1¯ with a = 7.0790(6), b = 11.3155(9),c = 15.386(1) Å, α = 104.943° β = 90.164(2)°, γ = 99.494(2)°, and Z = 4. The compound crystallized with two molecules per asymmetric unit. In C6D6, 1H NMR signals of the 2-vinyl protons appear almost identical. However, in a mixture of C6D6 and pyridine-d 5, the 2-vinyl protons can be distinguished. The structures compare favorably with MM2 calculations.
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    X-ray crystal structure of tetraaquabis (xanthosinato)nickel(II) hexahydrate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1009-1013 
    Details
    ISSN: 1572-8854
    Keywords: crystal structure ; nickel complex ; xanthosine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex [Ni(XsH−1)2(H2O)4]·6H2O (XsH−1: xanthosinate) was isolated from the reaction of nickel carbonate with xanthosine in aqueous solution. The octahedral coordination is supported by the reflectance measurements. Single-crystal X-ray diffraction studies show that the crystals belong to the triclinic P1 space group, with a = 7.152(1), b = 8.830(1),c = 13.783(1) Å, α = 82.024(1)°, β = 86.155(1)°, γ = 70.900(1)°, and D = 1.643 mg/m3, forZ = 1. Nickel is six coordinate with four water molecules, and two N7 atoms from xanthosinato ligands. A complicated hydrogen-bonding network is present, all possible donors taking part in it.
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    Reactions of [Mn2(μ-pyS)2(CO)6] (pySH=pyridine-2-thiol) with triphenylphosphine (PPh3), diphenylphosphine (PHPh2) and bis(diphenylphosphino)methane (dppm): X-ray crystal structure of [Mn(pyS)(η1-dppm)2(CO)2] (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1001-1007 
    Details
    ISSN: 1572-8854
    Keywords: manganese ; pyridine-2-thiolate ; bis(diphenylphosphino)methane ; carbonyl ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The dimeric complex [Mn2(μ-pyS)2(CO)6] (1) reacted with 2 M equivalents of both PPh3 and PHPh2 to give the respective monomeric phosphine complexes [Mn(pyS)(L)(CO)3][L = PPh3 (2) and PHPh2 (3)]; with 4 M equivalents of dppm, it yielded the complex [Mn(pyS)(η1-dppm)2(CO)2](4). An X-ray structure determination of 4 shows that it crystallizes in the monoclinic space group P21/n with a = 11.027(3), b = 24.984(7), c = 18.379(5) Å, β = 99.870(8)°, V = 4988(2) Å3, and Z = 4. The complex has an octahedral geometry with the chelating pyS ligand and two CO groups occupying the equatorial sites and the two monodentate dppm ligands lying in the trans positions.
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    Crystal structure of 1,3-di-2-[(4-methoxyphenyl)-1-diazenyl]imidazolidine (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1037-1041 
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    ISSN: 1572-8854
    Keywords: crystal structure ; imidazolidine ; triazene ; bis-triazene ; methoxy substituent ; π-π stacking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 1,3-di-2-[(4-methoxyphenyl)-1-diazenyl]imidazolidine (1) has been determined by single crystal X-ray diffraction analysis. This novel bis-triazene assumes a close-to planar structure with the aryltriazene moieties aligned in diametrically opposed directions, unlike many other previously reported bis-triazenes, which assume a folded structure. The structure of 1 is compared with the closely related, non-cyclic bis-triazene analogue (2), and also compared with the structure of the simple mono-triazene (3). Crystal data: 1 C17H20N6O2, monoclinic, space group C2/c, a = 34.948(3), b = 5.925(5), c = 8.1225(6) Å, β = 100.8420(10)°, and V = 1652.0(2) Å3, for Z = 4.
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  • 59
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    Crystal structure of 2-{(R)-1-hydroxy-1-[(2S)-1-tritylaziridin-2-yl] methyl}acrylate and spectroscopic properties of the (R,S) and (S,S) stereoisomers (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1053-1056 
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    ISSN: 1572-8854
    Keywords: crystal structure ; tritylaziridine ; acrylate ; spectroscopic features
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 2-{(R)-1-Hydroxy-1-[(2S)-1-tritylaziridin-2-y1] methy1}acrylate is described. Crystal data: C26H25NO3, orthorhombic, space group P212121, a = 9.6954(5), b = 13.1458(5), c = 16.7885(7) Å, V = 2139.8(2) Å3, Z = 4. The (R,S) diastereomer shows an intramolecular hydrogen bonding N···H—O under formation of a five-membered ring with N···O distance of 2.664 Å. IR, 1H NMR and 13C NMR data are discussed. The 1H NMR of the (R,S) diastereomer shows a singlet- whereas the (S,S) diastereomer exhibits a doublet-pattern for the hydroxyl proton.
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  • 60
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    Absolute configuration of C27H41NO8Si, the diastereoselective product of the rhodium(II) octanoate catalyzed decomposition of a chiral vinyldiazomethane in the presence of 2-acetylpyrrole: A structural study rendered difficult by disorder of a “heavy” atom (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1061-1066 
    Details
    ISSN: 1572-8854
    Keywords: absolute configuration ; asymmetric synthesis ; azabicyclo[3.2.1]octadiene ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallized in space group P21 with a = 12.647(8), b = 14.542(4), c = 17.077(16) Å, β = 97.51(6)°, and D calc = 1.143 mg/m3 for Z = 4. There are two chemically-equivalent C27H41NO8Si molecules in the crystallographic asymmetric unit. Each contains three chiral centers, one of known absolute configuration based upon the (R)-pantolactone,—CH*—CMe2—CH2—O—CO—, moiety. The structural study was greatly complicated by disorder of an —OSiMe2(t-Bu) group in one molecule.
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    Synthesis and structural characterization of [Au2Pd14(μ3-CO)7(μ2-CO)2(PMe3)11](PF6)2—An icosahedrally-based high nuclearity mixed metal cluster (1995)
    Springer
    Journal of cluster science 6 (1995), S. 71-91 
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    ISSN: 1572-8862
    Keywords: Palladium ; gold ; cluster ; phosphine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract [Au2Pd14(μ3-CO)7(μ2-CO)2(PMe3)11](PF6)2 has been synthesized from [Pd8(CO)8(PMe3)7] and AuCl(PCy3) in the presence of TIPF6. It has been characterised on the basis of mass spectrometry, infrared and NMR spectroscopy, and a single crystal X-ray diffraction study. The structure is based on a palladium-centered Au2Pd11 icosahedron which shares an edge with a Pd5 trigonal bipyramid.
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    The synthesis and reactivity of the heptanuclear dianion [Os7(CO)20]2− including the synthesis and structural characterizations of the compounds [Os7(CO)20(AuPEt)3 2] and [Os8(CO)20(η6-C6H6] (1995)
    Springer
    Journal of cluster science 6 (1995), S. 163-173 
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    ISSN: 1572-8862
    Keywords: Cluster carbonyl ; osmium ; gold ; arene ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Reduction of the heptaosmium cluster [Os7(CO)21] With [Et4N][NH4) gives the cluster dianion [Os7(CO)20]2−,1, in high yield. The reaction of the dianion with [AuPR 3Cl] (R=Et or Ph) in the presence of TlPF6 forms [Os7((CO)20(AuPR 3)2] [R=Et (2a);R = Ph(2b)] in 80% yield, while the corresponding reaction with (Os(C6H6)(CH3CN)3]2+ gives [Os8(CO)20 (η 6-C6H6)] (3) in reasonable yield (ca. 30%). The dianion,1, and the clusters2 and3 have been fully characterized by bout spectroscopic and crystallographic methods. The crystal structure of the [Ph4P]+ salt of1 shows that the metals in the anion adopt a capped octahedral geometry, with all twenty carbonyl ligands in terminal sites. The metal core geometry in2a is best described as a tricapped octahedron, and is based on the structure of the dianion1 with two adjacent octahedral faces capped by the Au atoms of the two AuPEt3 groups. In a similar fashion, the geometry of3 is related to that of1 with the addition of an Os(C6H6) unit capped to a triangular face, to give a bicapped octahedral framework.
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  • 63
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    Synthesis and characterization of the undecaosmium carbido carbonyl cluster: Crystal and molecular structures of [N(PPh3)2][Os11C(CO)27(μ-Cl)] (1995)
    Springer
    Journal of cluster science 6 (1995), S. 343-346 
    Details
    ISSN: 1572-8862
    Keywords: Undecaosmium carbido cluster ; µ-bridged chlorol preparation ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract A chloro-derivative of undecaosmium carbido cluster [Os11C(CO)27(µ-Cl)]-1 anion has been prepared and fully characterized by spectroscopic and crystallographic methods. The structure1 is an important intermediate for the conversion of [Os11C(CO)27]2 2 dianion to [OS10C(CO)24]2-3 dianion.
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    Reactions of the dirhenium(II) complexes Re2X4(dppm)2 (X= Cl, Br; dppm = Ph2PCH2PPh2) with isocyanides. Part IX. New isomeric forms of the mixed carbonyl-isocyanide dirhenium(II) Complexes Re2 Cl4(dppm)2(CO)(CNxyl) and [Re2Cl3(dppm)2(CO)(CNxyl)2]O3SCF3 The X-ray crystal structure of [(xyl NC)2ClRe(μ-dppm)2ReCl2(CO)] O3SCF3 (1996)
    Springer
    Journal of cluster science 7 (1996), S. 155-166 
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    ISSN: 1572-8862
    Keywords: Rhenium ; dirhenium complexes ; rhenium-rhenium multiple bonds ; isocyanide ligands ; carbonyl ligand ; structural isomers ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The monocarbonyl complex Re2Cl4(µ-dppm)2(CO) reacts with xylyl isocyanide in acetonitrile to afford the bioctahedral complex (CO)Cl2Re(µ-dppm)2 ReCl2(CNxyl), 2b. This is a different structural isomer from the edge-sharing bioctahedral complex Cl2Re(µ-Cl)(µ-dppm)2ReCl(CNxyl) or this same stoichiometry which A formed when acetone is be reaction solvent. The complex2b reacts with a further equivalent of xylNC in the presence of TlO3SCF3 in dichloromethane to form a red complex of composition [Re2Cl3(µ-dppm)2 (CO)(CNxyl)2]O3SCF3. 3, which has the open bioctahedral structure [(xylNC)2ClRe(µ-dppm)2ReCl2(CO)]O3SCF3. This is a third isomeric form of this dirhenium cation: the previously isolated green and yellow forms have edge-sharing bioctahedral structures. Crystal data for3 at 295 K: orthorhombic space group Pbca (No. 61) witha=22.654(5) Å,b=22.717(4) Å,c=27.324(4) A,V= 14061(7) Å3, andZ = 8. The structure was refined to R = 0.059 (R, = 0.134 ) for 14164 data. The Re-Re distance is 2.3833(8) Å.
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    Cluster Complexes of Polythioether Macrocycles: The Synthesis and Molecular Structures of Ru6(CO)13(cis-SCH2 CHMe(CH2SCH2CHMe)2CH2)(μ6-C) and Ru6(CO)13(trans-SCH2 CHMe(CH2SCH2CHMe)2CH2)(μ6-C) (1998)
    Springer
    Journal of cluster science 9 (1998), S. 93-105 
    Details
    ISSN: 1572-8862
    Keywords: Ruthenium ; thioether macrocycle ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The reaction of a mixture of cis-3,7,11-trimethyl-1,5,9-trithiacyclododecane, cis-Me312S3, 1 and trans-3,7,11-trimethyl-l,5,9-trithiacyclododecane, trans-Me312S3, 2, with Ru6(CO)17(μ 6-C), 3, yielded three new cluster compounds Ru6(CO)13(μ-η3-cis-SCH2CHMe(CH2SCH2CHMe)2CH2)(μ 6-C) 4, and two isomers of Ru6(CO)13(μ-η3-cis-SCH2CHMe(CH2SCH2CHMe)2CH2)(μ 6-C) 5a and 5b. The molecular structures of 4 and 5b were established by single crystal X-ray diffraction analyses. In both complexes, the macrocycles have adopted tridentate coordination with one of the sulfur atoms in a bridging position. Two carbonyl ligands occupy bridging positions in each compound. Crystal Data for 4·Me2CO: space group=P21/n, a=11.295(1) Å, b=17.547(3) Å, c=20.318(3) Å, β=93.71(1)°, Z=4, 2900 reflections, R=0.025. Crystal Data for 5b·1.5 C6H6: space group=Pbca, a=31.8900(8) Å, b=23.4330(6) Å, c=21.6240(4) Å, Z=16, 12163 reflections, R=0.040.
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    The First New Hydrogen-Bonded Heterohexanuclear Complex [(salen)Cu]4[(salen)Fe(H2O)2]2(ClO4)2: Molecular and Crystal Structure and Magnetic Properties (1998)
    Springer
    Journal of cluster science 9 (1998), S. 465-471 
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    ISSN: 1572-8862
    Keywords: Mixed-metal cluster ; crystal structure ; magnetic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The preparation, magnetic properties, and crystal structure of [(salen)Cu]4[(salen)Fe(H2O)2]2(ClO4)2 via hydrogen bonding are described [salen=N,N′-ethylenebis (salicylideneiminate)]. Crystals are triclinic, of space group $$\rm P\bar 1$$ , with cell constants a=12.853(3), b=13.921(3), c=14.251(3) Å, α=68.68(3)°, β=87.86(3)°, γ=86.82(3)°, and Z=1. The structure was solved and refined to R=0.064 and R′=0.068. The structure comprises the hexanuclear units which result from the linking of four mononuclear fragments [(salen)Cu] and two mononuclear fragment [(salen)Fe(H2O)]+, through Cu -O ⋯ H -O -Fe -O -H ⋯ O -Cu hydrogen bonds of coordinating H2O. In this complex, FeIII ions are in almost square-planar surroundings. The temperature dependences of the magnetic susceptibilities of the complex have been studied in the 4.2–300 K range, indicating the presence of an antiferromagnetic interactions between metal ions.
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    Synthesis, chemical, and electrochemical characterization of the [Ag13{μ3-Fe(CO)4}] n− (n = 3, 4, 5) cluster anions: X-Ray structural determination of [N(PPh3)2]3 [Ag12(μ12-Ag){μ3Fe(CO)4}8]1 (1995)
    Springer
    Journal of cluster science 6 (1995), S. 107-123 
    Details
    ISSN: 1572-8862
    Keywords: Silver ; iron ; carbonyl ; cluster ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The oxidation of the [Fe(CO)4]2− dianion with Ag+ salts occurs through a particularinner-sphere mechanism, which involves an intermediate cascade of silver clusters stabilized by Fe(CO)4 ligands. The last detectable Ag-Fe cluster of the sequence is the [Ag13{μ-Fe(CO)4}8]3− trianion, which has been selectively obtained by using ca. 1.7 equivalents of Ag+ per mole of [Fe(CO)4]2−. The [Ag13{μ-Fe(CO)4}8]3−- trianion has been isolated in a crystalline state with several quaternary cations, and has been characterized by X-ray diffraction studies of its bis(triphenylphosphine)iminium salt. [N(PPh3)2]3 [Ag13{μ 3-Fe(CO)4}8]·2(CH3)2CO, monoclinic, space group P21 (No.4),a = 16.284(2) Å,b =18.767(5) Å,c = 25.905(4) Å,β = 90.46(1)°,V = 7916(3) Å3,Z = 2,R = 0.0324. The molecular structure of the anion consists of a centered cuboctahedron of silver atoms with the triangular faces capped by Fe(CO)4 units. Chemical reduction of ( Ag13{μ 3-Fe(CO)4}8]3− affords the corresponding [Ag13{μ 3-Fe(CO)4)8]4−, which in turn gives [Ag13{μ 3-Fe(CO)4)8]5− and [Ag6{μ 3-Fe(CO)4}4]– upon further reduction. Electrochemical investigations confirm the reversibility of the [Ag13{μ 3-Fe(CO)4}8]3−/4− redox change. Furthermore, in spite of some electrode poisoning effects, evidence of the existence of the [Ag13{μ 3-Fe(CO)4}8]5− pentaanion was obtained. The yet structurally uncharacterized [Ag6{μ 3-Fe(CO)4)4]2− dianion is quantitatively obtained by reaction of [Fe(CO)4]2− with ca. 1.5 equivalents of Ag+ or by addition of one equivalent of Ag+ to solutions of the [Ag5{Fe(CO)4}4]3− trianion. All attempts to isolate its quaternary salts as crystalline materials failed owing to formation of amorphous insoluble precipitates. The above series ofμ 3-Fe(CO)4 octa-capped cuboctahedral Ag13 clusters can be envisioned as the Ag+ . Ag and Ag− cryptates of the [Ag12{μ}3-Fe(CO)4}8]4− cryptand. respectively.
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    The synthesis and structural characterization of Os3(CO)8[Si(OMe)3][μ-PMe2(C6H4](μ-H)2: An unusual unsaturated triosmium cluster complex (1995)
    Springer
    Journal of cluster science 6 (1995), S. 437-447 
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    ISSN: 1572-8862
    Keywords: Osmium ; unsaturated cluster ; ortho-metallation ; siloxyl ligand ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The reaction of Os3(CO)10(NCMe)[Si(OMe)3](μ-H),1, with PMe2Ph yielded the new complex Os3(CO)10(PMe2Ph)[Si(OMe)3](μ-H),2 by substitution of the MeCn ligand with the phosphine ligand. When heated to 125°C compound2 was decarbonylated and transformed into the new unsaturated cluster complex Os3(CO)8[μ-PMe2(C6H4)][Si(OMe)3](μ-H)2,3 in 54% yield. Compound3 was characterized by a single crystal X-ray diffraction analysis, osmium bonds. The phenyl ring of the phosphine ligand has undergoneortho-metallation by a neighboring metal atom. A terminally coordinated Si(OMe)3 ligand is coordinated to the third osmium atom. The cluster is unsaturated by the amount of 2 electrons, and there is an open coordination site on the siloxyl substituted osmium atom that is partially filled by a weak interaction with one of the π-bonds of theortho-metalled phenyl ring. Complex3 reacts with CO at 1 atm to reform compound2 in 85% yield in 5 h at 40°C. Crystal Data: for3: space group = P21/n,a = 9.911(2) Å,b = 18.451(6) Å,c = 14.872(2) Å,β = 95.64(2)°,Z = 4, 1994 reflections,R = 0.028.
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    Doubly-bridged binuclear complexes of oxomolybdenum(V) and oxotungsten(V) containing sexadentate ligands (1995)
    Springer
    Journal of cluster science 6 (1995), S. 549-566 
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    ISSN: 1572-8862
    Keywords: Molybdenum ; tungsten ; di-μ-oxo bridge ; sexadentate ligands ; asymmetric distortion ; stereoselectivity ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Binuclear oxomolybdenum(V) and oxotungsten(V) complexes of the type, [M 2(O)2(μ-X)(μ-X 1)]”, where M=Mo, W;X.X 1=O, S; L=edta, pdta (n=2-), tpen, tppn (n=2+) (edta4– =ethylenediaminetetraacetate(4–), pdta=R- orR,S-propylenediaminetetraacetate(4–), tpen=N,N,N 1,N1-tetrakis(2-pyridyhnethyl)-ethylenediamine, and tppn=R- orR,S-N,N,N 1,N1-tetrakis(2-pyridylmethyl)-propylenediami ne) are reviewed with respect to their preparation, structure, spectroscopic properties, reactivities, and in particular asymmetric distortion around the bicyclo [4.1.1 ] type core and stereoselectivity related to this distortion,
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    Direct Evidence for Metal Triangle Mobility within a Relatively Rigid Ligand Polytope: Dynamic Disorder in the X-Ray Crystal Structures of Ru3(CO)11(L), L=CN t Bu, PMe3, and Ru3(CO)9{P(OMe)3}3 (1998)
    Springer
    Journal of cluster science 9 (1998), S. 505-528 
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    ISSN: 1572-8862
    Keywords: Dynamic disorder ; crystal structure ; ruthenium cluster
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The disorder in the X-ray crystal structures of Ru3(CO)11(L), L=CN t Bu 1 and PMe3 3 has been re-examined. Crystallographic data for 1 at 100 K: C16H9NO11Ru3, space group P21/n, a=11.796(5), b=11.748(2), c=16.040(7) Å, β=109.81(3)°, Z=4, 6077 reflections, R=0.028. For 3 at 223 K: C14H9O11PRu3, space group P21/n, a=8.5971(15), b=12.391(7), c=40.345(8) Å, β=94.43(2)°, Z=8, 7966 reflections, R=0.031. The disorder present in 1 and 3 at room temperature disappears reversibly on cooling, showing that it is dynamic in origin. The ligator atoms of the isonitrile and phosphine ligands move by a maximum of ∼0.8 Å, indicating that the whole cluster does not rotate intact within the crystal lattice, but rather that the Ru3 triangle effectively oscillates within a relatively rigid ligand polyhedron. The crystal structure of Ru3(CO)9{P(OMe)3 3} 7, which crystallizes in triclinic (7-t) and monoclinic (7-m) modifications is also reported. Both modifications have two independent molecules in the asymmetric unit, and both modifications display dynamic disorder in the metal framework. Crystalllographic data for 7-t at 173 K: C18H27O18P3Ru3, space group P-1, a=11.8085(18), b=15.915(2), c=17.350(3) Å, α=99.929(14), β=101.811(14), γ=90.630(12)°, Z=4, 11242 reflections, R=0.048. For 7-m at 120 K: C18H27O18P3Ru3, space group P21/c, a=11.708(8), b=15.922(5), c=33.950(10) Å, β=99.29(4), Z=8, 10191 reflections, R=0.027.
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    Electroless deposition of Ni–B, Co–B and Ni–Co–B alloys using dimethylamineborane as a reducing agent (1998)
    Springer
    Journal of applied electrochemistry 28 (1998), S. 559-563 
    Details
    ISSN: 1572-8838
    Keywords: electroless Ni–Co–B alloy ; dimethylamineborane ; complexing agent ; deposition rate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
    Notes: Abstract Fundamental aspects of electroless Ni–B, Co–B and Ni–Co–B alloys have been systematically examined. The composition, crystal structure and deposition rate of the alloys were determined as a function of the concentration of reducing agent (dimethylamineborane) and complexing agents (tartrate, citrate, malonate and succinic acid), bath pH and Ni2+/Co2+ ratio. Changes in the deposition rate and metallurgical features of the alloys induced by the change in plating parameters are discussed, based on electrochemical polarization data and the formation enthalpy of the nickel and cobalt borides.
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    Comparison of the crystal structure and molecular models of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide (CMPO) (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 43-49 
    Details
    ISSN: 1572-8854
    Keywords: Molecular mechanics ; molecular dynamics ; MNDO ; CMPO ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of N,N-diisobutyl-2-(octylphenylphosphinyl)acetamide, or CMPO was recently determined. The compound crystallizes in the space group P21/c witha=13.446(6),b=22.280(7),c=17.217(7) Å, β=92.07(4)°, andD calc=1.05 g/cm3 forZ=8 @20°C). Molecular mechanics, molecular dynamics, and MNDO calculations were also performed on CMPO utilizing the SYBYL1 suite of programs. The results from these calculations are compared to the crystal structure and to similar calculations performed on CMPO using ALCHEMY2,3. In general, the results from the calculations agree fairly well with the parameters from the crystal structure.
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    URL: http://dx.doi.org/10.1007/BF01666193
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    Mercury(II) complex with terpyridine: structure of the 2∶1 solvate of [Hg(terpy)2](CF3SO3)2 with acetone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 453-458 
    Details
    ISSN: 1572-8854
    Keywords: Mercury(II) terpyridine complex ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [Hg(terpy)2](CF3SO3)2·0.5(CH3)2CO crystallizes in the triclinic $$P\bar 1$$ space group witha=14.631(6),b=15.258(4),c=18.785(7) Å, α=69.66(2), β=70.72(1), γ=88.55(1)°. The crystal structure consists of two independent [Hg(terpy)2]2+ cations, four trifluoromethanesulfonate anions and an acetone molecule in the asymmetric unit. Each mercury atom is coordinated by two tridentate terpyridine ligands forming an irregular six-coordination polyhedron. The Hg−N bond lengths range from 2.27(2) to 2.53(2) Å.
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    Crystal structures of twoN-substituted 2-thioxo-1,3-dithiole-4-carboxamides (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 463-467 
    Details
    ISSN: 1572-8854
    Keywords: 1,3-dithiole-4-carboxamides ; resonance effect ; short intramolecular S...O contact ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The two closely related compoundsN,N-dimethyl 5-(methylthio)-2-thioxo-1,3-dithiole-4-carboxamide1 andN-(p-methoxy-phenyl)-N-methyl 5-(methylthio)-2-thioxo-1,3-dithiole-4-carboxamide2 have been characterized by X-ray crystal structure determination. Crystal data for1: triclinic, $$P\bar 1$$ ,a=6.767(1),b=12.594(2),c=6.648(1) Å, α=101.38(1), β=93.37(2), γ=79.62(1)°,V=546.2 Å3,Z=2. Crystal data for2: monoclinic, Cc,a=19.836(4),b=6.057(1),c=15.860(3) Å, β=127.61(3)°,V=1509.5Å3,Z=4. The molecular structures of1 and2 show remarkable differences concerning the conformational behavior. These differences are related to the nature of the substituents at the nitrogen atom. The presence of an aromatic system in2 leads to an almost planar arrangement of the α-oxoketene dithioacetal moiety. This effect is accompanied by a short intramolecular S...O contact of 2.648(2) Å. In the absence of an aromatic system, as is the case for compound1, neither a resonance effect along the α-oxoketene dithioacetal fragment nor a short S...O distance is observed.
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    The crystal structure of a heterobimetallic crown ether complex: [Na(dibenzo-18-crown-6)][FeCl4] (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 579-582 
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    ISSN: 1572-8854
    Keywords: Dibenzo-18-crown-6 ; hetero bimetallic ; crown ether ; crystal structure ; ferric chloride
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Slow evaporation of a solution of ferric chloride and dibenzo-18-crown-6 in 3∶1 CH3CN∶CH3OH produced single crystals of the title complex. This heterobimetallic crown ether complex, [Na(dibenzo-18-crown-6)][FeCl4], crystallizes in the monoclinic space group P2t/n with cell parameters (at 22°C)a=14.608(6),b=10.466(9),c=17.276(9)Å, β=91.47(6)°, andD calc=1.46 g cm−3 for Z=4. The structure consists of discrete ions with the shortest Na ... Cl distance a lengthy contact of 3.56(1)Å. The average Na...O separation is 2.69(3)Å. The [FeCl4]− anion exhibits a distorted tetrahedral geometry with an average Fe−Cl bond length of 2.16(2)Å.
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    A hydrogen-bonded dichloromethane-perchlorate-water channel in the crystal structure ofcis-[Ru(bpy)2{PPh-(o-tolyl)2}Cl+][ClO4 −]·CH2Cl2·H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 67-73 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) ; bipyridyl ; phenyldi(o-tolyl)phosphine ; solvate ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2{PPh(o-tolyl)2}Cl+][ClO4 −] crystallized from a solution in dichloromethane as the dichloromethane-water solvate. The structure was refined toR=4.5% for those 2433 reflections with |F o|〉6σ(|F o|). The octahedral Ru(II) cation is associated with metal-ligand distances as follows: Ru−Cl=2.434(3)Å, Ru-PPh(o-tol)2=2.382(2)Å, and Ru−N=2.037(7)–2.088(7)Å. The structure is stabilized by a hydrogen-bonded CH2Cl2...ClO4 −...H2O channel which incorporates adventitious water of crystallization.
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    The molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], solubilization of long alkyl chain silver carboxylates (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 99-105 
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    ISSN: 1572-8854
    Keywords: Silver ; stearate ; triphenylphosphine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], has been determined by single crystal X-ray analysis: the space group is PT witha=12.021(4),b=13.916(5)1,c=14.678(5) Å, α=95.952(5), β=101.249(6), γ=93.259(5)°,V=2388(2) Å3, andD calc=1.293 g/cm3 forZ=2. The silver is four coordinate: the carboxylate symmetrically chelates the silver while the triphenylphosphine ligands occupy the third and fourth coordination sites. The strong bonding nature of the phosphine ligands, as indicated by the Ag−P bond lengths, 2.446(3) and 2.424(3) Å, dominates the coordination sphere of the silver and forces the initial carboxylate ligand to rearrange from bridging to chelating resulting in weaker Ag−O bonds, as indicated by the extended Ag−O bond lengths, 2.399(8) and 2.449(8) Å. Unlike the free acid, the long hydrocarbon chain is not linear, and exhibits disorder in the lattice. The structure of the title complex explains the dramatic shift in solubility properties compared to the starting phosphine free silver carboxylate.
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    Crystal structure of the methanol solvate of (η5-cyclopentadienyl)[1,2-bis(diphenylphosphino)ethane] nitroruthunium(II) Ru(η5-C5H5)dppe)(NO2)·CH3OH (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 489-495 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; organoruthenium compound ; bis(1,2-diphenylphosphino)ethane ligand ; ruthenium-nitro complex ; crystal structure ; cyclopentadienyl derivative ; methanol solvate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title complex crystallizes in the centrosymmetric monoclinic space group C2/c (No. 15) withZ=8. The structure was refined toR=4.49% for those 2745 independent reflections with 2θ=5–50o and |F σ|〉6σ(F). Ruthenium-ligand distances are as follows: Ru-P=2.284(2) and 2.286(2) Å, Ru-NO2=2.049(6) Å and Ru-C(Cp)=2.210(10)-2.246(9) Å. Bond lengths within the nitro ligand are N(1)-O(1)=1.226(10) Å and N(1)-O(2)=1.244(10) Å. The methanol of solvation is ordered but is subject to large thermal vibrational motions.
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    Crystal structure and molecular dynamics simulation of tri-o-thymotide clathrates with thiophene as guest molecule (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 461-465 
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    ISSN: 1572-8854
    Keywords: Molecular dynamics ; crystal structure ; TOT clathrate ; thiophene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Tri-o-thymotide (TOT) forms a cage-type clathrate with the thiophene guest molecule in a host:guest ratio of 2∶1. This clathrate crystallizes in the trigonal system (space groupP3121). The unit cell, of dimensionsa=b=13.585(4),c=29.914(12)Å, contains 6 TOT and one thiophene molecule. The crystal structure, established by direct methods (R=0.053), indicates that the host cavity has an oblate-ellipsoid shape with a crystallographic twofold axis parallel to the largest dimension of the cage. The guest molecule within the cavity is disordered. Molecular dynamics simulations have been performed and indicate that the guest molecules have hindered molecular freedom around the shortest ellipsoid axis of the cavity, and may produce a dynamic disorder in the cage of the TOT clathrate.
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    Crystal structure ofmer,trans-[Ru(NO2)(trpy)(PPr3) 2 + ][ClO 4 − ], a species with disordered PPr3 and NO2 ligands (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 543-551 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; tri-n-propylphosphine ; terpyridine ; ruthenium-nitro complex ; crystal structure ; disordered ligands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexmer,trans-[Ru(NO2)(trpy)(PPr3) 2 + ][ClO 4 − ]crystallizes in the centrosymmetric orthorhombic space group Pnma withZ=4. Both the ruthenium(II) cation and the perchlorate ligand lie about crystallographic mirror planes. The nitro ligand is not coplanar with the Ru(trpy) moiety and suffers from two fold disorder about its Ru−N bond such that the two sets of oxygen atoms have symmetry-related sites above or below the crystallographic mirror plane. The n-propyl groups within the PPr3 ligands suffer from disorder of their C(α) and C(β) atoms but share common C(γ) sites. Ruthenium-ligand distances are: Ru−PPr3=2.398(2)Å, Ru−NO2=2.053(7) Å, Ru−N(trpy, outer)=2.078(6) and 2.092(6) Å and Ru−N(trpy, central) =1.965(6) Å.
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    Structures of 355-1355-1355-1tricarbonyl: structural evidence for the near-electroneutrality of the dialkylacetal substituent (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 355-360 
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    ISSN: 1572-8854
    Keywords: Chromium ; carbonyl ; arene ; acetal ; crystal structure ; conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structures of the (benzene dialkylacetal)tricarbonyl chromium complexes [η6-C6H5-CH(OR)2]Cr(CO)6 (R=Me,1; Et,2), are reported. The compounds were examined as part of a study of the conformations of the tripodal tricarbonylchromium group. For [η6-C6H5-CH(OMe)2]Cr(CO)3,1, monoclinic,P21/c (# 14),a=15.235(1) Å,b=6.5304(5) Å,c=12.702 Å, β=103.197(1)o,Z=4. For [η6-C6H5-CH(OEt)2]Cr(CO)3,2, monoclinic,P21/c (# 14),a=9.859(3) Å,b=10.547(3) Å,c=15.138(3) Å, β=108.42(2)o,Z=4. The data show that the molecules adopt the expected “three-legged piano stool” structure. The carbonyl ligands in1 adopt an eclipsed arrangement with respect to the arene ring and its substituent, while those in2 are staggered. These conformations are consistent with the notion that the acetal substituent behaves largely as an electroneutral group, or at most as a weak electronic acceptor.
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    Structure of (Z)-1-p-methoxyphenyltelluro-1,4-diphenyl but-1-en-3-yne (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 389-392 
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    ISSN: 1572-8854
    Keywords: p-Methoxyphenyltelluro ; x-ray diffraction ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract C23H18TeO,M r=437.97, $$P\bar 1$$ ,a=9.940(2),b=13.664(3),c=7.895(2) Å, α=80.60(1), β=69.71(2), γ=75.95(1)°,V=972.0(4) Å3,Z=2,R=0.041 for 2668 observed reflections. The Te−C bond distances are 2.109(5)Å and the C−Te−C angle is 96.0(2)°. The phenyl rings are planar to within experimental accuracy, making dihedral angles of 64.6(2), 65.3(2) and 31.1(3)°.
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    Crystal structure of (diphenyl)(morpholino)phosphiniminocyclotrithiazene (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 403-406 
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    ISSN: 1572-8854
    Keywords: Cyclotrithiazene ; arylaminophospine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound (C6H5)2(OC4H8N)P=N−S3N3 crystallizes in the space group $$P\bar 1$$ with unit cell parametersa=9.3900(2),b=9.4747(1),c=11.3850(3) Å, α=95.73(4), β=96.85(6), γ=104.26(2)o, and Z=2. The tricoordinated sulfur of the cyclotrithiazene ring deviates from the mean plane of other skeletal atoms by 0.683(4) Å. The angle at this atom is the smallest in the ring and is enclosed by the longest S−N bonds observed in the ring.
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    Formation of copper(II) coordination polymers by a flexible double betaine: [{Cu(L)X2(H2O)} n ]·2nH2O [X=Cl, Br] and [{Cu(L)(H2O)4} n ](ClO4)2n ·2nH2O [L=−O2CCH (Me3N+)CH2CH2CH(Me3N+)CO 2 − ] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 471-477 
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    ISSN: 1572-8854
    Keywords: Copper(II) complex ; crystal structure ; coordination polymer ; betaine ; dicarboxylate ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Three polymeric copper(II) complexes of a flexible double betaine, namely, [{Cu(L)Cl2(H2O)} n ]·2 n H2O (1), [{Cu(L)Br2(H2O)} n ]·2nH2O (2), and [{Cu(L)(H2O)4} n ](ClO4)2n ·2nH2O (3) [L=−O2CCH(Me3N+)CH2CH2CH(Me3N+CO2], have been prepared and characterized by singlecrystal X-ray analysis. Isomorphous complexes (1) and (2) crystallize in space groupC2/c (No. 15) witha=17.725(3),b=5.958(2),c=19.077(3) Å, β=110.70(1)o,V=1881.4(4) Å3, Z=4 anda=18.268(4),b=5.948(3),c=19.166(5) Å, β=109.08(2)o,V=1964.7(9) Å3, Z=4, respectively. Complex (3) belongs to space groupPĪ (No. 2) witha=6.203(1),b=9.293(2),c=12.035(2) Å, α=86.56(2), β=87.33(3), γ=71.23(2)o,V=655.4(2) Å3 and Z=1. The crystal structure of (1) and (2) features an infinite zigzag chain composed of an alternate arrangement of metal atoms and double betaines ligands, with each Cu(II) atom in a distorted CuX2O3 [X-Cl, Br] square-pyramidal geometry, and hydrogen bonding between adjacent chains leads to a layer structure concentrated the (200) family of planes. Complex (3) exhibits a layer structure corresponding to the (001) family of planes, in which neighboring chains constructed from the metal atoms and the double betaine ligands are cross-linked by hydrogen bonding between the aqua ligands. The Cu(II) atom is coordinated in a CuO6 octahedral geometry with Jahn-Teller distortion.
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    Crystal structure of aquo (hydroxo) (ethylenediaminetetraacetato) sodium(I) tin(IV), NaSn(OH)(edta)(H2O) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 503-508 
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    ISSN: 1572-8854
    Keywords: Tin(IV) sodium(I) complex ; ethylenediaminetetraacetic acid ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract NaSn(OH)(edta)(H2O) is monoclinic, space groupP21/c, witha=9.747(3)Å,b=9.121(3)Å,c=16.430(6)Å, β=98.69(4)°, Å3, andZ=4. The coordination environment of Sn(IV) is a capped octahedron. Sn−O distances range from 1.990(6)Å to 2.351(7)Å. Na(I) is five coordinated to three different edta molecules. Na−O distances range from 2.283(9)Å to 2.414(7)Å. The edta ligand presents the E, G/R conformation. The crystal structure is composed of sheets parallel to (001): inside a sheet Sn(OH)(edta) molecules are connected to each other by the Na(I) interactions.
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    Geometry of lidocaine-like molecules. 1. Crystal structure of tocainide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 515-518 
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    ISSN: 1572-8854
    Keywords: Antiarrhythmic agent ; crystal structure ; absolute configuration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the orthorhombic space groupP212121, withZ=4,a=4.770(1)Å,b=6.620(1)Å,c=37.550(7)Å,R=0.04. The most important factors affecting conformation of the molecules are: the protonation state of the N(9) atom andortho-substitution of the benzene ring in the acetanilide system. Protonation promotes an extended form of the molecule and 2,6-substitution forces a twist of at least 60° between the benzene ring and amide group planes. The resulting separation of lipophilic (xylidine) and amine groups, being two important pharmacophores, equals about 5Å in tocainide and all other structures comprising the amino-2,6-dimethylacetanilide system.
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    Structure of a binuclear silver(I) complex [Ph3PAg(O2CCH2Ph)]2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 553-557 
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    ISSN: 1572-8854
    Keywords: Silver(I) complex ; synthesis ; crystal structure ; spectroscopic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction of [Ph3PAgI]4 with sodium phenylacetate in MeOH and CH2Cl2 at room temperature gave rise to a binuclear silver complex with triphenylphosphine and phenylacetate mixed ligands, [Ph3PAg(O2CCH2Ph)]2. The crystal and molecular structure of the complex has been determined by single crystal X-ray diffraction analysis. The space group is $$P\bar 1$$ witha=9.198(2),b=9.516(2),c=13.842(3) Å, α=102.00(3), β=108.34(3), γ=93.58(3)°,Z=1, andDc=1.506 g cm−3. The silver atoms are each coordinated by one phosphorus atom from triphenylphosphine and two oxygen atoms from the carboxylate groups in a T-shape. The complex is further characterized by its IR,1H, and31P NMR spectra.
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    Structural and magnetic properties of a syn-anti carboxylate bridged one-dimensional copper(II) complex with ferromagnetic exchange interaction (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 771-777 
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    ISSN: 1572-8854
    Keywords: Copper ; 1,10-phenanthroline ; trifluoroacetate ; crystal structure ; magnetic exchange
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound [Cu(phen)(O2CCF3)2]n (phen = 1,10-phenanthroline) has been synthesized and its crystal structure determined. It crystallizes in monoclinic space group C2/c, with a = 19.229(7), b = 11.281(5), c = 7.621(2) Å, β = 104.305(12)°, and Z = 4. The crystal structure is polymeric, being built from infinite zigzag chains of trifluoroacetate bridged copper(II), with the phenanthroline ligands being stacked between the chains. The variable-temperature (13–300 K) magnetic susceptibility and ESR data are reported and a weak ferromagnetic exchange interaction is observed with the exchange parameter estimated as J = 2.9 cm−1.
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    Crystal structure of chloro(dicarbonyl) bis(acetonitrile) (π-2-methallyl) molybdenum(II) (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 839-841 
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    ISSN: 1572-8854
    Keywords: π-allyl ; carbonyl ; nitrile ; chloro ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic spacegroup P21/m with a = 6.796(9), b = 12.145(14), c = 7.749(8)Å, β = 101.86(1)°, and Z = 2. The crystal structure consists of molecules of [MoCl(CO)2(NCMe)2(η3-C3H4Me-2)] with crystallographically imposed Cs symmetry and has a pseudo-octahedral geometry, with the π-allyl group trans- to the chloro group and the two cis-carbonyl and acetonitrile groups occupying the equatorial plane.
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    URL: http://dx.doi.org/10.1023/A:1021836022191
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  • 90
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    The true nature of a complex of 1,10-phenanthroline with the ammonium ion; crystal structure of bis-phenanthrolineprotium perchlorate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 611-619 
    Details
    ISSN: 1572-8854
    Keywords: 1,10-Phenanthroline ; bis-phenanthrolineprotium ; adduct ; crystal structure ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Herzog's reported bis-1,10-phenanthrolineammonium perchlorate, [(phen)2(NH4)](ClO4) is in fact the known 2:1 adduct of l,10-phenanthroline (phen) with perchloric acid, [(phen)2H](CIO4). Its crystal structure, mode of formation, and properties are described. The compound crystallizes in the triclinic space group with $$P\bar 1$$ , a = 7.2510(8), b = 13.120(2), c = 22.083(12) Å, α = 77.4550(12), β = 84.45(2), γ = 82.204(14)°, V = 2026.7(6) Å3, Z = 4, and D c = 1.510 g cm−3. It contains cationic columns of alternating 1,10-phenanthroline and its conjugate acid.
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    URL: http://dx.doi.org/10.1023/A:1022460909589
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  • 91
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    Crystal structure of the cytotoxic marine alkaloid 2-bromoleptoclinidinone (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 645-648 
    Details
    ISSN: 1572-8854
    Keywords: 2-Bromoleptoclinidinone ; marine alkaloid ; cytotoxic ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-Bromoleptoclinidinone methanol solvate, C18H8BrN3O·CH4O, crystallizes in the orthorhombic space group Pbca with a = 15.7013(2), b = 7.3308(1), and c = 26.9326(1) Å. The molecule is essentially planar, with the largest deviations occurring at bromine (−0.21 Å), carbonyl oxygen O(l) (+0.19 Å) and in ring-A (C(9) −0.15 Å, C(10) −0.15 Å). Methanol occupies the 1,10-phenanthroline-like metal binding site of the title compound.
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    URL: http://dx.doi.org/10.1023/A:1022421328245
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  • 92
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    Crystal structure of [Co(bipy)(maleato) (H2O)3]·H2O (bipy = 2,2′-bipyridine) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1081-1084 
    Details
    ISSN: 1572-8854
    Keywords: cobalt(II) ; bipyridine ; maleato ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Preparation of the mononuclear cobalt(II) complex, [Co(bipy)(maleato) (H2O)3]·H2O (1) where bipy = 2,2′-bipyridine, were accomplished by reaction of an aqueous solution containing sodium maleate and an ethanolic solution of Co(NO3)2·6H2O and bipy. The crystal structure of complex (1) was determined by X-ray crystallography. The complex crystallizes in the monoclinic space group P21/n with a = 9.477(3), b = 7.660(2), c =23.526 (3) Å, β = 97.64(2)°, V = 1692.6(6) Å3, and Z = 4. The structure consists of discrete mononuclear cobalt molecules. The cobalt atom is six-coordinate and presents a slightly distorted octahedral geometry, which consists of the two imine N atoms of bipy, a terminal carboxylate O atom from maleato ligand, and a water O atom in the basal plane with Co—N bond distances of 2.116(2) and 2.124(3) Å and Co—O distances of 2.075(2) and 2.088(2) Å, respectively. The relatively shorter Co—O distances are due to the trans effect of the bipy ligand. The octahedral coordination is completed the other two water molecules. The coordinate and the lattice water molecules were identified by TG study.
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  • 93
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    Crystal and molecular structure determination, TGA, DTA, and infrared and Raman spectra of rubidium nitroprusside monohydrate, Rb2[Fe(CN)5NO]·H2O (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 75-80 
    Details
    ISSN: 1572-8854
    Keywords: Rubidium nitroprusside monohydrate ; crystal structure ; properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of rubidium nitroprusside monohydrate, Rb2[Fe(CN)5NO] · H2O, has been determined from X-ray diffraction data and refined using direct and Fourier methods to R = 0.066 and Rw = 0.075, employing 1894 independent reflections with I 〉 3 (I). The substance crystallizes in the monoclinic space group C2/c (C 6 2h), with a = 13.987(2), b = 10.241(1), c = 18.151(1) Å, β = 110.94°, and Z = 8. Anions are located at C 1 sites, one per asymmetric unit, and are slightly distorted octahedra. TGA, DTA, FTIR, and FTIR Raman results were interpreted on the basis of the formula of the compound, its crystal structure, and the behavior of other nitroprussides.
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    URL: http://dx.doi.org/10.1023/A:1009575415668
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  • 94
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    Crystal structure of methyl trans-3-[(2-(methoxycarbonyl)phenyl)sulfinyl]acrylate: a product resulting from trapping of a sulfenic acid by methyl propiolate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1133-1136 
    Details
    ISSN: 1572-8854
    Keywords: crystal structure ; methyl propiolate ; sulfenic acid ; vinyl sulfoxide ; leinamycin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Evidence for the formation of unstable sulfenic acids (RSOH) as reaction intermediates is commonly provided by trapping these compounds with methyl propiolate. The crystal structure of a vinyl sulfoxide derived from the trapping of a sulfenic acid with methyl propiolate is reported here. The title compound C12H12O5S crystallized in the triclinic space group,P1¯ with unit cell parameters: a = 6.1600(4), b = 9.7286(7), c = 11.3698(8) Å, α = 112.024(1), β = 94.662(1), γ = 95.429(1)°, and Z = 2.
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    URL: http://dx.doi.org/10.1023/A:1009518127038
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  • 95
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    9[1-(2-Hydroxy ethoxy)-3-hydroxy propyl] guanine: a nucleoside analog (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1137-1139 
    Details
    ISSN: 1572-8854
    Keywords: acyclic nucleoside analog ; acyclovir ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound 9[1-(2-hydroxy ethoxy)-3-hydroxy propyl] guanine crystalizes in the tetragonal system, space group P41212 with a = 11.106 (1), c = 20.558 (2) Å, and Z = 8. The acyclic chain C1′¯O1′¯C4′¯C5′¯O5′ is in the extended configuration and the glycosidic torsion angle (C4¯N9¯C1′¯O1′) is 125.1 (8)°. The molecules are held together by Van der Waal's forces.
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    URL: http://dx.doi.org/10.1023/A:1009570111108
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  • 96
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    Structure, thermal behavior, and IR investigation of a new organic sulfate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1205-1210 
    Details
    ISSN: 1572-8854
    Keywords: organic sulfate ; crystal structure ; DTA/TG/DSC ; vibrational spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [1-(2-ammoniumethyl) piperazinium] sulfate denoted PIPS has a monoclinic unit cell. The parameters are: a = 6.6521(3), b = 7.8756(5), c = 19.197(1) Å, β = 94.43(1)° and the space group is P21/n. The preparation, thermal analysis, and IR spectrometric investigation are described. The PIPS structure exhibits a complex three-dimensional network of H-bonds connecting all its components.
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    URL: http://dx.doi.org/10.1023/A:1009559718165
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  • 97
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    Structure of de-oxy corticosterone-21-hemisuccinate (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1265-1269 
    Details
    ISSN: 1572-8854
    Keywords: crystal structure ; corticosteroid ; de-oxy corticosterone-21-hemisuccinate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Synthetic glucocorticoid de-oxy corticosterone-21-hemisuccinate crystallizes in the monoclinic space group C2, with a = 21.896(2), b = 7.596(3) and c = 14.291(3) Å, Z = 4. Ring A is a distorted half chair, ring B and C are in the chair configuration and ring D is in the 14α-half chair configuration. The ring junctions B/C and C/D are both trans. The molecule as a whole is slightly convex towards the β-side, with an angle of 18.4(2)° between the C(10)--C(19) and C(13)--C(18) vectors. In addition to packing and stacking interaction, intermolecular hydrogen bonding plays an important role in structural association. The X-ray structure determination of the title compound was undertaken to study its high binding affinity to serum protein like globulin.
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    URL: http://dx.doi.org/10.1023/A:1009504923424
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  • 98
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    Synthesis and crystal structure of 1-phenyl-3-methylthio-4-imino-5-allyl-pyrazolo[3,4-d]pyrimidine (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1291-1293 
    Details
    ISSN: 1572-8854
    Keywords: crystal structure ; pyrazolo[3,4-d]pyrimidine ; fungicidal activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound 1-phenyl-3-methylthio-4-imino-5-allyl-pyrazolo[3,4-d]pyrimidine, C15H15N5S, has been synthesized and characterized by x-ray diffraction: orthorhombic, space group Pbca, with a = 17.3480(9), b = 8.5022(5), c = 19.8132(11) Å. Z = 8, V = 2922.4(3) Å3. The compound shows a fully delocalized pyrazolo[3,4-d]pyrimidine system with a sp2 hybridization of the N(4) atom.
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    URL: http://dx.doi.org/10.1023/A:1009565209312
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  • 99
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    Crystal structure of [Mn(II)(phen)(ClCH2COO)2]n (phen = 1,10−phenanthroline) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 199-201 
    Details
    ISSN: 1572-8854
    Keywords: Manganese (II) ; phenanthroline ; polymeric complex ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new polymeric manganese(II) complex, [Mn(II)(phen)(ClCH2COO)2]n, was obtained from the reaction of Mn(ClCH2COO)2 with phen and its structure was determined by x-ray crystallography. The complex crystallizes in the monoclinic system, space group C2/c with a = 19.706(4), b = 11.381(3), c = 7.482(3) Å, β = 94.01(3)°, V = 1674.0(8) Å3, and Z = 4. The structure consists of an infinite chain. The manganese atom is located on a twofold axis and presents a distorted octahedral coordination sphere, which consists of the two N atoms of a phen ligand (Mn—N = 2.304(2) Å) and four carboxylato ligands. The Mn···Mn distance within the chain is 4.53 Å, and the carboxylato bridges present a syn-anti conformation.
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    URL: http://dx.doi.org/10.1023/A:1009574128099
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  • 100
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    Synthesis of a new dibenzo-14-crown-4 lariat ether and structure of its sodium perrhenate complex (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 1255-1259 
    Details
    ISSN: 1572-8854
    Keywords: crown ether ; crystal structure ; lariat ; sodium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A dibenzo-14-crown-4 ether with a novel monooxyacetone sidearm is prepared and its structure with sodium perrhenate is determined. The structure crystallizes in P21/c with cell dimensions: a = 8.107(2) Å, b = 28.138(3) Å, c = 10.293(2) Å, and β = 104.173(9)°; giving a volume of 2276.6(7) Å3. This structure is compared to other sodium complexes of dibenzo-14-crown-4 lariat ethers and is found to be the only one with intramolecular bonding between the sidearm and the cation. Possible reasons for this observation are discussed.
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    URL: http://dx.doi.org/10.1023/A:1009552806586
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