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  • Articles  (12,981)
  • Springer  (12,981)
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  • 1980-1984  (12,981)
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  • Articles  (12,981)
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  • 1
    Electronic Resource
    Electronic Resource
    Binding of alkaline earth metal ions to nucleotides: crystal structure of a hydrated strontium salt of inosine-5′-monophosphate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 19-30 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of Sr2+ (C10H11PN4O8)2− · 6.5H2O are orthorhombic, space groupP212121, witha = 21.925(1),b = 21.503(1),c = 8.600(1) Å, and eight formula weights per unit cell. A trial structure was obtained by Patterson, superposition, and Fourier techniques and was refined by full-matrix least-squares calculations using absorption-corrected, CuKα, diffractometer data. The finalR index is 0.032. A strontium ion is coordinated to N(7), the site that is often involved in the binding of transition metals to purine nucleotides. Strontium ions are also directly coordinated to a phosphate-oxygen atom and to ribose-hydroxyl groups. These direct interactions are accompanied by a number of outer-sphere, water-mediated contacts of strontium ions with various acceptor sites on the nucleotides.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01209550
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of dichloro(R(+)-N,N,N′,N′-tetramethyl-1,2-propylenediamine)cobalt(II) (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 55-60 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the title complex [Co(R-Me4pn)Cl2] has been determined by single-crystal X-ray analysis and refined by least-squares methods based on diffractometer data (1224 counter intensities,R = 0.044). The blue crystals are orthorhombic, space groupP212121, withZ = 4,a = 8.254(3),b = 10.926(4) andc = 13.584(5) Å. The cobalt(II) ion has a distorted tetrahedral coordination geometry with N-Co-N 87.8 ° and Cl-Co-Cl 118.5 °. The observed distortions are compared with those reported for analogous quasitetrahedral [M(II)(diamine)(dihalide)] complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01387365
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  • 3
    Electronic Resource
    Electronic Resource
    Crystal structure of dicyanatobis(pyridinato)-copper(II) (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 61-66 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of dicyanatobis(pyridinato)copper(II), C12H5CuN4O2, was determined from 658 X-ray diffraction data obtained by the θ-2θ scanning technique with MoKα radiation on a SYNTEX P21 four-circle diffractometer. The blue crystals are tetragonal:I41/a,a = 15.649(3),c = 9.917(3) Å, andZ = 8. The structure was determined by the heavy-atom method and refined by full-matrix least squares toR = 7.1%. Nonhydrogen atoms were refined anisotropically, and the positional parameters of hydrogen atoms were calculated from geometrical considerations. The copper atom is planarlytrans coordinated by two nitrogen atoms from the NCO groups and two nitrogen atoms from the pyridine molecules. The oxygen atoms from two of the approximately linear NCO groups complete the Cu(II) coordination as a distorted octahedron. Through their oxygen and nitrogen atoms, the NCO groups link the metal atoms to the skeleton structure. The bond lengths are 1.15 and 1.18 Å for N-C and C-O, respectively, the N-C-O bond angle being 176.8 °. The bond lengths Cu-N in square-planar coordination are 1.95 and 2.05 Å, while the Cu-O bonds are out of plane and 2.61 Å in length.
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    URL: http://dx.doi.org/10.1007/BF01387366
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  • 4
    Electronic Resource
    Electronic Resource
    Book reviews (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 101-102 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01387371
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  • 5
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 17-β-methyl-α-isolupanine perchlorate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 75-81 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The formula of the title compound is C16H27ClN2O5,P21/a = 8.348(1),b = 10.127(1),c = 11.264(2) Å, β = 116.42(1) °,Z = 2,D x = 1.41 g cm−3,V c = 852.8(2) Å3,MW = 362.9, μ (CuKα) = 2.25 mm−1. The structure was solved by direct methods and refined by full-matrix least squares to anR value of 0.055 for 1197 reflections. The cation consists of twotrans quinolizidine systems. RingA is a distorted half-chair, and the remaining rings are chairs. The CH3 group attached to C(17) is in the axial position. There is a weak hydrogen bond between N(16) and O(2) of the ClO 4 − group with N(16) ... O(2) distance 2.968(7) Å.
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    URL: http://dx.doi.org/10.1007/BF01387368
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of dichlorofluoroacetamide (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 115-121 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of dichlorofluoroacetamide has been determined from three-dimensional counter data, and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21 /c and have the unit-cell parametersa = 10.207(4),b = 5.729(2),c = 9.971(4) Å, β = 105.21(8) °, andD x = 1.72 g cm-3. The structural refinement gave a finalR factor of 0.067 from 440 observed reflections. The compound has nearly equal disorder of the -Cl2F moiety about the C-C bond axis with occupancy factors of the two fragments being 0.48 and 0.52.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01237623
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  • 7
    Electronic Resource
    Electronic Resource
    Crystal structures of two local anesthetics: dibucaine · HCl · H2O and dimethisoquin · HCl · H2 O. II. Revised parameters, bond distances, and bond angles (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 157-161 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Corrected values of some of the positional parameters of the title compounds are presented, together with the revised molecular geometries. All of the changes in these are quite small; the original discussion of them (Hayward and Donohue, 1977) does require revision.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01237626
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  • 8
    Electronic Resource
    Electronic Resource
    Cesium diiododimethylaluminatep-xylene solvate: Change in space group (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 163-166 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Summary The crystal structure of thep-xylene solvate of diiododimethylaluminate was previously described and refined in the acentric space groupC2221 (Rogers and Atwood, 1979). It can be better described and more satisfactorily refined in the centric space groupCcmm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01237627
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  • 9
    Electronic Resource
    Electronic Resource
    Relations between the phase angles of symmetry-related reflections (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 175-175 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01237630
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  • 10
    Electronic Resource
    Electronic Resource
    Crystal structure of μ-adeninatobis (methylmercury (II)) perchlorate monohydrate (1980)
    Springer
    Journal of chemical crystallography 10 (1980), S. 149-156 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound belongs to the triclinic space groupP¯1,a= 8.189 Å,b = 9.863 Å,c = 10.726 Å, α = 69.93 °, β = 68.62 °, γ = 73.66 °, andZ = 2. The structure was refined on 1337 observed reflections to anR factor of 0.042. The crystals contain [adeninato(CH3Hg)2]+ complex cations in which mercury is linearly bonded to N(7) and N(9) of a deprotonated adenine ring. Centrosymmetrically related complex cations are paired via two N(6)-H(6) ⋯ N(l) hydrogen bonds. Those planar units are stacked in the crystal with a distance of ∼ 3.4 Å between rings. The water molecule and the ClO4 -ion are involved in hydrogen bonding and Hg⋯O contacts. This structure identifies N(7) as the best residual coordination site after H(9) has been substituted by CH3Hg.
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    URL: http://dx.doi.org/10.1007/BF01237625
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  • 11
    Electronic Resource
    Electronic Resource
    X-ray study of two 1-substituted 3-acylamino-2-pyrazolines (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 33-42 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The previously reported IR study on 21 different 1-substituted 3-acylamino-2-pyrazolines assumed thecis configuration for the amide groups. In order to establish the configuration, X-ray structure determinations of two model compounds (1-phenyl-3-benzoylaminopyrazoline, monoclinic,a = 5.218,b = 8.830,c = 14.372 Å, β = 90.7 °,Z = 2, P2 1; 1-benzyl-3-acetaminopyrazoline, monoclinic,a = 9.529,b = 13.679,c = 18.112 Å, β = 96.7 °,Z = 8,P21/n) were performed. Both structures were solved by direct methods, and refined to a finalR = 0.075 for 710 andR = 0.122 for 2140 observed reflections. The configurations of the amide groups were found to betrans.
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    URL: http://dx.doi.org/10.1007/BF01645347
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  • 12
    Electronic Resource
    Electronic Resource
    The crystal and solution structure of 2,4-dinitrophenyl phenylsulfide determined by X-ray crystallography and13C-NMR spin-lattice relaxation measurements (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 11-25 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of 2,4-dinitrophenyl phenylsulfide, C12H8N2O4S, has been determined by single crystal X-ray diffraction. The crystals are monoclinic, space groupP2 1/n, Z = 8, witha = 10.670(2),b = 8.381(4),c = 27.998(18) Å, and β = 100.44(4) °. There are two crystallographically independent molecules per asymmetric unit. All intensity measurements were made at room temperature on an Enraf-Nonius CAD-4 automatic diffractometer using monochromatized MoKα radiation. The structure was solved by direct methods and refined to a finalR value of 0.032. The two independent molecules have nearly identical geometries, with the most notable difference being the torsion angles involving the sulfur atoms. Thepara-nitro groups are more nearly in the planes of the central phenyl rings than are theortho-nitro groups although there may be nonbonded attractions between the latter. The two phenyls of each molecule are nearly at right angles to each other, as necessitated by steric forces involvingortho hydrogens. The characteristic distortions of the central phenyl rings caused by differing substituent electronegativities and degrees of conjugation are noted. The13C-NMR spectrum of the compound was assigned by comparison of calculated with observed chemical shift data. Calculated chemical shifts were obtained by incrementation of the chemical shifts of diphenylsulfide with standard nitro group additivities which were adjusted for the sulfur-nitro group interaction. Where necessary, assignments were confirmed with selective excitation spin-coupled subspectra. Solution behavior of the molecule was determined from spin-lattice (T 1) relaxation measurements which showed the unsubstituted ring to reorient anisotropically about the C(21)-C(24) bond axis while the substituted ring appears to be governed by the overall isotropic reorientation of the molecular framework, indicating that the sulfur-nitro group interaction restricts anisotropic reorientation about the C(11)-C(14) bond axis.
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    URL: http://dx.doi.org/10.1007/BF01645345
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  • 13
    Electronic Resource
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    Crystal and molecular structure of analgesics. II. Dezocine hydrobromide (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 69-78 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200881
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  • 14
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    Biscyclopentadienides with transition metal-mercury bonds. II: Dithiocarbamato derivatives of molybdenum and tungsten, and X-ray structure of (η5-C5H5)2Mo[HgS2CN(C2H5)2]2 (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 43-54 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reactions in THF or benzene between Cp2 M (HgX)2 ·x HgX 2 (M = Mo or W; O ⩽x ⩽ 1;X − = Cl−, Br−, I−, SCN−, OAc−) and sodium diethyl-dithiocarbamate $$\begin{gathered} Cp_2 M\left( {HgX} \right)_2 .xHgX_2 + \left( {2 + x} \right)Nadtc \rightleftharpoons Cp_2 M\left( {Hgdtc} \right)_2 \hfill \\ + xHg\left( {dtc} \right)_2 + \left( {2 + x} \right)NaX \hfill \\ \end{gathered} $$ as well as between Cp2 MH2 and mercury diethyldithiocarbamate $$x2Cp_2 MH_2 + 2Hg\left( {dtc} \right)_{2 - } Cp_2 M\left( {Hgdtc} \right)_2 + \left\{ {Cp_2 Mdtc} \right\}dtc + 2H_2 $$ give the compound Cp2 M(Hgdtc)2 (dtc is diethyldithiocarbamate anion). The structure of the molybdenum complex determined by the X-ray method (a = 12.776(4),b = 7.835(4),c = 27.397(7) Å β = 111.18(2) °; space groupC2/c (No. 15);Z = 4) consists of discrete molecules occupying special positions on two-fold axes. A short Mo-Hg distance of 2.643(8) Å and a rather long Hg-S one of 2.50(2) Å were found. The diethyldithiocarbamate anion behaves like a monodentate ligand. IR and1H,13C NMR results agree with the molecular structure determination and confirm a weak bond between mercury and dithiocarbamate and strong molybdenum-mercury bond. A considerable solvent effect (C6D6 vs. CDCl3 solutions) has been observed on the1H chemical shifts of both dtc and Cp ligands. The {Cp2Modtc}+ X − (X = dtc and PF6) complexes, although not obtained in a pure form, were included in the discussion of the spectroscopic features of those with theM-Hg bonds.
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    URL: http://dx.doi.org/10.1007/BF01645348
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  • 15
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    Structural studies of antihistamines. The crystal structure ofH 4aH 9a -cis-H 9,H 9a-trans-2-methyl-9-phenyl-2, 3,4,4a,9,9a-hexahydro-1H-indeno[2,1-c]pyridine hydrochloride (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 79-86 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure ofH 4a ,H 9a -cis-H 9,H 9a -trans-2-methyl-9-phenyl-2, 3,4,4 a ,9,9 a -hexahydro-1H-indeno[2,1-c]pyridine hydrochloride was determined. The compound crystallizes in the orthorhombic space groupPbca, with eight molecules in the unit cell of dimensionsa = 10.461(2),b = 20.141(10), andc = 15.469(3) Å. Intensity data were measured using Mo radiation and a θ−θ scan method. The structure was solved by direct methods and refined by least-squares techniques to a finalR of 4.6%. Thecis-trans isomer has higher antihistamine activity compared to thecis-cis isomer but is less active than phenindamine, the 2,3,4,9-tetrahydro derivative. The bond distances in thecis-trans andcis-cis derivatives are identical so that the differences in activity must be related to differences in conformation. The difference in the conformation is discussed from a receptor-site view of the two molecules.
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    URL: http://dx.doi.org/10.1007/BF01200882
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  • 16
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    Crystal and molecular structure of stercuronium iodide ethanol solvate: A peripheral muscle relaxant (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 87-103 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the muscle relaxant stercuronium iodide in the form of its ethanol solvate C26H43N2 +I− · C2H5OH, has been determined by the heavy-atom method and refined by block-diagonal least-squares toR o = 0.062 for 1941 observed reflections andR = 0.079 for a total of 2420 reflections measured on a four-circle diffractometer in the ω/2θ scanning mode. The crystals are monoclinic,P21,a = 15.386(5),b = 11.377(4),c = 8.307(3) Å, β = 98.22(2) °,Z = 2. RingsA andB in the modified conessine skeleton are both highly symmetrical half-chairs, ringC is in the chair conformation, and ringsD andE are highly symmetrical envelopes. The pyrrolidine ringE fused to ringD is roughly perpendicular to the steroid skeleton formed by ringsA toD. The N+---N distance of 10.76 Å is within the usual range required for potent neuromuscular blocking. Semiquantitative results are presented which suggest that the site of the tertiary N atom in ringE is not heavily congested by neighboring atoms in the molecule and may therefore be susceptible to protonation under physiological conditions. This could account for the relatively high drug potency of stercuronium.
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  • 17
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    A Redetermination of the crystal structure of 2-aminophenol (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 117-124 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of 2-aminophenol has been redetermined from automatic diffractometer data in order to locate the hydroxyl and amino hydrogens and confirm the nature of the intermolecular hydrogen bonding. Crystals are orthorhombic, space groupPbca, witha =19.751(6),b = 7.250(3), andc = 7.852(5) Å, and eight molecules per cell. The structure was solved by Multan and refined to a conventionalR value of 0.030. The molecular geometry compares well with previously reported structures of related species. The molecules are hydrogen bonded from OH to N to form chains parallel to theb axis, with these chains linked together to form sheets by NH to O hydrogen bonds essentially parallel toc. The NH - O hydrogen bonds are 0.33 Å longer than the OH - N ones, and an explanation for this is provided which incorporates newly computed values for atomic electronegativities. Pairs of molecules are mutually hydrogen bonded across inversion centers. There are large cavities between the sheets which could conceivably result in easy intercalation of small foreign molecules, much as in the clathrates formed by urea and β-quinol.
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    URL: http://dx.doi.org/10.1007/BF01210386
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  • 18
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    Conformations of barbiturates related to pentobarbitone. III. Crystal structure of 5-ethyl-5-(3′-methylbut-2′-enyl) barbituric acid (1981)
    Springer
    Journal of chemical crystallography 11 (1981), S. 145-156 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of 5-ethyl-5-(3′-methylbut-2′-enyi) barbituric acid, mp 154° C, are monoclinic, space groupP21/c witha = 11.590(3) Å,b = 22.188(10),c = 10.195(4), β = 108.949(1)°, and Z = 8. The crystal structure was solved by direct methods and Fourier and difference-Fourier techniques, and refined by block least-squares procedure toR = 0.071 for 2983 observed data. Of the two molecules in the asymmetric unit, one is disordered and has been explained in terms of three different conformations of the 3′-methylbut-2′-enyl group. The molecules form ribbonlike structures, held together by N-H ... O=C hydrogen bonds. These ribbons are held together to form bilayers of barbiturate rings by van der Waals interactions between the 5-ethyl groups, with the bilayers held together by van der Waals interactions between the 5-(3′-methylbut-2′-enyl) groups.
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  • 19
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    An optical and structural investigation of rare-earth hydroxycarbonates (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 129-142 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Physical data are given for the two polymorphs, ancylite type (A-type) and bastnaesite type (B-type), of the rare-earth hydroxycarbonates [Ln(OH)CO3]. They include infrared absorption spectra and, in the case of neodymium electronic absorption spectra for the 4f 3 configuration recorded at 4 K. From the spectra one concludes that the rare-earth ion largely occupies a single site for both compounds. The OH infrared bands are very sharp. The optical data are compared with the results of structural investigations.
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    URL: http://dx.doi.org/10.1007/BF01161010
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  • 20
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    Crystal and molecular structure of 2,2′-bipyridyl-(μ3-1-keto-2,3,4-triphenylcyclobutenyl) dicarbonylbromomolybdenum(1)benzene [(C6H5)3C3CO](C10H8N2)(CO)2MoBr·C6H6 (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 65-76 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of [(C6H5)3C3CO](C10H8N2)(CO)2MoBr·C6H6 has been determined. The complex crystallizes in the triclinic space groupP ¯1 witha=8.52(1),b=19.42(3),c=10.54(1) Å, α=97.4(1), β=74.6(1), and γ=87.5(1)°. There are two formula units per cell. A total of 2924 unique observed reflections was collected photographically using CuKα radiation. The structure was refined toR=0.072. The molybdenum atom in this compound can be considered as situated at the center of a very distorted octahedron. The six coordination sites about the metal atom are occupied by two carbonyl groups which share with the bipyridyl the four equatorial positions. The bromine and a π-bonded keto-triphenylcyclobutenyl ring take up the two axial positions. There is an η3 interaction between the cyclobutenyl ring and the molybdenum atom. The detailed geometry of the 1-keto-2,3,4-triphenylcyclobutenyl ligand is similar to that found by Coffey (1962) in a cobalt complex. In the present compound the cyclobutenyl ring is slightly puckered with a dihedral angle of 11.05° between the plane which contains the allylic carbon atoms and that containing the ketonic group. Two solvating benzene molecules are centered at the inversion sites in the unit cell.
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  • 21
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    Optical absorption spectra and electron diffraction patterns of rare-earth oxycarbonates (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 143-155 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The 4.2 K optical absorption spectra of Ia-(NdO)2CO3 and II-(NdO)2CO3 are reported. Type Ia exhibits, apparently, a single site for neodymium, and type II, at least two sites. Electron-diffraction patterns obtained from flakes suggest a large orthorhombic unit cell for type Ia and confirm the hexagonal symmetry of the unit cell of type II.
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  • 22
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    Crystal structure of lithium magnesium phosphate, LiMgPO4: Crystal chemistry of the olivine-type compounds (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 99-127 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract LiMgPO4 is orthorhombic, space groupPnma,a=10.147(2),b=5.909(2),c=4.692(2)×10−10 m,D m =3000(8),D x =2980 kg m−3,Z=4,R=4.8% for 1262 observed reflections. The structure contains tetrahedral PO4 and octahedral LiO6 and MgO6 groups. It belongs to the ordered olivine-type structures, since the inversion site is occupied by Li+ ions and the mirror site is taken by Mg2+ ions. The distortion of polyhedra is caused mainly by the adjustment stresses between the different polyhedral dimensions and by the sharing of edges. Octahedral LiO6 share six and MgO6 share three common edges. The sharing of the O-O edges contributes to the stability of the bridging arrangements . The corresponding average distances of the O-O bridges are 2.432, 2.479, 2.883, and 3.028×10−10 m, while the average O-O distances in the PO4, MgO6, and LiO4 polyhedra are 2.512,2.921, and 3.015 × 10−10 m, close to the ideal values 2.531, 2.970, and 3.026×10−10 m respectively. The structure field of the olivine-type compounds plotted as a function of ionic radii in radius space is specified in relation to theβ-K2SO4, spinel, and K4NiF4 type structures. From the overlap of the structure fields, the high-pressure transformations of the olivine compounds are considered.
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    On the conformation of the five-membered D ring in steroids (1982)
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    Journal of chemical crystallography 12 (1982), S. 171-189 
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    Notes: Abstract The effects on the conformation of steroids owing to substituents at C (17) and other atoms of the five-membered (D) ring are studied and parametrized.
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    The crystal structure of 2,2′-bis-1,3-dithiole and dimethyl dicyanofumarate CT complex (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 331-342 
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    Notes: Abstract The crystal structure of 2,2′-bis-1,3-dithiole dimethyl dicyanofumarate has been determined from a single-crystal X-ray study. The compound crystallizes in the monoclinic space groupP21/c with two complexes per unit cell of dimensionsa=11.075(2)Å,b=11.615(3)Å,c=6.623(4)Å, α=γ=90.0°,β=95.7(16)°, andV=847.6(9)Å3. The observed and calculated densities are 1.56 and 1.57 g cm−3 respectively. Full-matrix least-squares refinement using 404 reflections having 4°⩽2θ⩽50° andI⩾3σ(I) converged atR=0.0492 andR w =0.0614. Structural parameters in bond lengths and bond angles do not change to any observable extent when comparing the parent molecules to the complexed state. AnOrtep view along thec-axis shows the units to be arranged in segregated parallel stacks with a distance of 3.31 Å between layers.
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    X-ray and infrared spectroscopic studies of potassium hydrogen bis-(2,4-dichlorophenoxyisobutyrylglycinate) (1982)
    Springer
    Journal of chemical crystallography 12 (1982), S. 343-350 
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    Notes: Abstract Crystals of the title compound belong to space groupP¯1, withZ=1. TheK + ions and the acidic protons occupy centers of symmetry. This and the very short O⋯O distance of 2.430 (9) Å classify the compound as a typeA acid salt. The infrared spectrum shows the υ s OHO band near 800 cm−1 with remarkably good definition at −170°C.
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    The crystal and molecular structures of 3,3,6,6-Tetramethylbicyclo[2.2.1]heptane-2,5-dione and 6,6-Dibromo-1,3,3-Trimethylbicyclo[2.2.2] octane-2,5-dione (1982)
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    Journal of chemical crystallography 12 (1982), S. 351-362 
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    Notes: Abstract The X-ray crystal structures of two bicyclic diketones have been determined. 3,3,6,6-Tetramethylbicyclo[2.2.1]heptane-2,5-dione, C11H16O2 (A), is monoclinic,C2/c (No. 15), with cell dimensionsa=9.071(3),b=9.748(5),c=12.322(6)Å,β=110.15(3)°, andZ=4. The structure was determined by direct methods and refined toR 1=0.065,R 2=0.052 for 570 reflections. 6,6-Dibromo-1,3,3-trimethylbicyclo[2.2.2]octane-2,5-dione, C11H14Br2O2 (D), is orthorhombic,Pcab, (No. 61), with cell dimensionsa=11.206(3),b=18.818(6),c=11.695(4) Å, andZ=8. The structure was solved by the heavy-atom method and refined toR 1=0.070,R 2=0.065 for 1210 reflections. Bond lengths and angles within both structures do not differ from those in similar structures. The opening up of the internal ring angle of the ketone inA (vs. a normal bicyclo[2.2.1]heptane) and the consequent decrease of the adjacent internal ring angle brings the ketone carbon atoms nearer to the hydrogen atoms of the bridging methylene group.
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    Crystal structure of sulfamerazine (1982)
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    Journal of chemical crystallography 12 (1982), S. 369-376 
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    Notes: Abstract The structure of sulfamerazine, C11H12N4O2S, a very important sulfonamide drug, has been solved by direct methods with X-ray diffraction data collected using CuKα radiation. The crystals are orthorhombic, witha=9.145(1),b=11.704(1),c=22.884(2) Å and space groupPbca. The structure was refined with 2082 observed independent reflections, measured on a CAD-4 diffractometer, to a finalR value of 0.078. The molecule has similar conformational features to those observed in other sulfonamide drugs.
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    Crystal and molecular structures of 2-(p-methylbenzyl)- and 2-(p-chlorobenzyl)-5-(p-bromobenzylidene)cyclopentanone. Influence of chloro and methyl substitution on solid-state reactivity (1982)
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    Journal of chemical crystallography 12 (1982), S. 377-389 
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    Notes: Abstract The crystal structures of the title compounds have been determined as part of an investigation into the factors which may influence the solid-state reactivity of benzylidene cyclopentanones. Thep-methyl derivative, which is photoactive in the crystalline state, in monoclinic:P21/c,a=18.381(2),b=11.209(2),c=8.285(2) Å,β=94.46(12)°, andz=4. The chloro derivative, which is photostable, is also monoclinic:P21/c,a=17.522(4),b=7.906(2),c=11.888(2) Å,β=91.19(14)°, andz=4. The structures were solved and developed via the heavy-atom method and refined by least-squares to finalR values of 0.062 and 0.061, respectively, using 1902 and 2356 observed reflections measured using an automatic diffractometer. The conformations of the two molecules in their crystal structures are significantly different and lead to dissimilar packing arrangements, which clearly account for the different photochemical behaviors.
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    The design of spin-lattice relaxation experiments (1982)
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    Journal of chemical crystallography 12 (1982), S. 397-405 
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    Notes: Abstract The method of determining spin-lattice relaxation time (T 1) of liquids by NMR is considered from two aspects: the nature of the pulse sequence and the choice of the experimental independent variable. It is shown that prediction analysis may be used to select the range, distribution, and number of measurements which minimize the amount of time required for the determination ofT 1 to a given precision.
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    Crystal structure of griseofulvin (1982)
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    Journal of chemical crystallography 12 (1982), S. 415-423 
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    Notes: Abstract The crystal and molecular structure of griseofulvin (C17H17ClO6) has been determined. The antibiotic crystallizes in space groupP41, witha=8.967(2),c=19.904(9) Å andZ=4. The structure was solved by direct methods and refined to anR value 0.056. The 3-carbonyl and 6′-methyl groups arecis, confirming Macmillan's assignment of stereochemistry. The molecular conformation is significantly different from that of the 5-bromo derivative. The methoxy substituents on the benzene ring are coplanar with the ring rather than clinal to it as in the 5-bromo derivative. The five-membered ring is only slightly puckered and the cyclohexanone ring has a half-chair conformation with the 6′-methyl group oriented over the five-membered ring to a greater extent in griseofulvin than in the 5-bromo derivative.
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    Solid state conformational parameters in dibenzo[b,f]heteroepin drugs: Crystal structures of 3-methoxy-10-methyl-11-phenyldibenzo[b, f]thiepine and 3-allyloxy-10-ethyl-11-phenyldibenzo[b, f]oxepine (1982)
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    Journal of chemical crystallography 12 (1982), S. 425-447 
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    Notes: Abstract The structures of 3-methoxy-10-methyl-11-phenyldibenzo[b, f]thiepine (I) [C22H18OS, tetragonal,I41/a, witha=33.81(1),c=6.065(5)Å,Z=16] and 3-allyloxy-10-ethyl-11-phenyldibenzo[b,f]oxepine (II) [C25H22O2, mono-clinic,P21/c,a=12.115(7),b=16.316(9),c=10.136(7)Å,β=105.05(9)°,Z=4] have been determined by the symbolic addition procedure and refined by least-squares method to anR of 0.090 for 784 diffractometer-measured reflections (I) and to anR of 0.083 for 442 reflections (II). The dihedral angle between the phenyl-ring mean planes is 111.3° in (I) and 121.1° in (II), the middle seven-membered ring has the “boat” conformation, and the tricyclic moiety has twist and skew values of 6° and 0.42 Å in (I) and 0.3° and 0.79 Å in (II). The overall conformational characteristic for the tricyclic (6, 7, 6)-dibenzo[b,f]heteroepin derivatives have been reviewed to gain a better understanding of what requirements may be important for interaction of drugs of this class at the receptor site.
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    The crystal and molecular structure of dichloro-(bis-1,2-diphenylphosphinoethane)platinum(II) (1982)
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    Journal of chemical crystallography 12 (1982), S. 465-471 
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    Notes: Abstract Crystals of PtCl2(PPh2)(CH2)2(PPh2) (1), produced from attempts to prepare hydridochloroplatinum complexes, are monoclinic, space groupP2 1 /c, with four molecules in a unit cell of dimensionsa=11.478(3),b=13.263(2)c=16.343(3) Å, and β=99.00(2)°. The structure was solved by the heavy-atom method and refined by block-diagonal least-squares calculations with anisotropicthermal parameters;R=0.048 andR′=0.061 for 1843 observed reflections. The crystal structure contains discrete well-resolved molecules. The Pt atom has distorted square-planar coordination with Pt-P 2.208(6), Pt-Cl 2.355 and 2.341(6) Å distances, and Cl-Pt-Cl 90.2(2) and P-Pt-P 86.3(2)° angles.
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    UV photoelectron study of conjugation effects inN-vinylphthalimide (1982)
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    Journal of chemical crystallography 12 (1982), S. 489-492 
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    Refinement of the crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide. Comparative investigation on the thiouret hydrohalides (1982)
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    Journal of chemical crystallography 12 (1982), S. 481-488 
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    Notes: Abstract The crystal and molecular structure of 3,5-diamino-1,2,4-dithiazolium bromide has been refined from three-dimensional counter data (856 reflections) by least-squares methods, anisotropically for the nonhydrogen and isotropically for the hydrogen atoms, to a finalR=0.036:a=9.948(1),b=12.731(1),c=5.098(1) Å, B=98.70(1)° at 18°C,Z=4,P21/n. The S-S (2.075 Å) distance is intermediate between those of the thiouret hydrochloride and hydroiodide. The C-N(terminal) and C-N(bridging) distances are close to their average value (1.322 Å) within their standard deviations. Thev(NH2) and δ(NH2) frequencies of the thiouret hydrohalides are close to those of dithiobiuret while thev(NH) and δ(NH) bands are, as expected, absent. Thev(CN) andv(CS) bands are shifted to higher and lower frequencies, respectively, while a newv(SS) broad band is observed in the 430–410 cm−1 region.
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    Book review (1982)
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    Journal of chemical crystallography 12 (1982), S. 519-522 
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    Naphthaceno[5,6-cd]-1,2-dithiole, C18H10S2 (1983)
    Springer
    Journal of chemical crystallography 13 (1983), S. 221-229 
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    Notes: Abstract C18H10S2,M=290.34, monoclinic,P21,a=20.556(5),b=15.843(3),c=3.963(1) Å,β=92.79(2)° at 18°C,Z=4,D x =1.496 g cm−3,μ(Cu Kα)=3.53 mm−1. Full-matrix least-squares refinement resulted in a final conventionalR value of 0.036 for 2030 observed reflections. The average C-S bond distance is 1.747(16) Å, the S-S bond length is 2.074(1) Å. The torsion angles at the disulfide group are close to zero, at 3.5 and 0.8°. The carbon frameworks are nearly planar, and closely approximate symmetrymmm. Bond distances are comparable with those in related molecules.
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    Fluoro-containing complexes of chromium (III). II. Crystal structure oftrans-difluorodiaquo-ethylenediaminechromium(III) chloride (1983)
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    Journal of chemical crystallography 13 (1983), S. 231-239 
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    Notes: Abstract The results of an X-ray structure determination of one of the three possible chloride salts of [Cr(en) F2(OH2)2]+ show the two fluoro ligands to betrans to each other. The purple crystals are monoclinic in the space groupC2/c-C 2h 6 , witha=11.409(3),b=9.319(2),c=10.260(3) Å,β=128.73(2)° andD c =1.73 g cm−3 forZ=4. Least-squares refinement based on 1341 independent observed reflections resulted in a finalR of 0.026. The molecule lies on a crystallographic two-fold axis, and the Cr-F, Cr-N, and Cr-O bond lengths are 1.885(1), 2.044(2), and 1.997(2) Å respectively. It is suggested that the ill-defined shoulder in the visible electronic spectrum of this complex is indicative of atrans dihalo geometry.
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    The X-ray crystal structure of 3-ammonium-4-hydroxyphenylarsonic acid chloride dihydrate (1983)
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    Journal of chemical crystallography 13 (1983), S. 263-272 
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    Notes: Abstract The X-ray crystal structure of 3-ammonium-4-hydroxyphenylarsonic acid chloride dihydrate has been determined from single-crystal diffraction data. The compound crystallizes in the orthorhombic space groupPna 21 with four molecules in a unit cell of dimensionsa=17.712(7),b=13.468(4), andc=4.798(2) Å. The structure was solved by the Patterson method and refined to a finalR value of 2.1%. The average C-C phenyl distance is 1.393 Å, but two bonds are somewhat shorter than the others. This, coupled with the fact that the C-O and C-As bonds are shorter than normal, makes it appear as if there is a minor resonance contributor of a keto form. The C-N bond length of 1.443 Å is intermediate between values found in aminophenols and other ammoniumphenols. The H2AsO3 group is nearly tetrahedral, with the double-bonded oxygen rotated 9° out of the phenyl plane about the C-As bond. There is an extensive hydrogen-bonding system, involving every one of the OH and NH hydrogens, through the chloride and the waters of crystallization.
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    Crystal and molecular structures of two polymorphs of 4-methyl-2-nitroacetanilide (MNA) (1983)
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    Journal of chemical crystallography 13 (1983), S. 279-292 
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    Notes: Abstract The crystal and molecular structure of white (MNA-1) and yellow (MNA-3) forms of 4-methyl-2-nitroacetanilide have been determined by X-ray diffraction techniques. The crystals of MNA-1 are monoclinic,a=10.421(2),b=9.980(2),c=9.568(2) Å,β=99.51(2)°, space groupP21/c,Z=4. Crystals of MNA-3 are triclinic,a=17.956(2),b=12.908(2),c=4.039(1) Å,α=93.13(2)°,β=83.71(2)°, γ=90.77(2)°, space groupP¯1,Z=4. Both structures were solved by direct methods using theShelx-76 system of programs, and refined using full-matrix least squares. The number of unique reflections used in refinement and the finalR values are: MNA-1, 1545, 0.067; MNA-3, 3127, 0.065. The two distinct molecules in MNA-3 have intramolecular hydrogen bonds and different molecular conformations, although both are fairly planar, and each type is closely packed in columns of parallel molecules along thec direction. In MNA-1 the C=O⋯H-N geometry is indicative of intermolecular hydrogen bonding and the molecules adopt a conformation in which the nitro and amide groups lie in planes at approximately 45° to the benzene ring.
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    Crystal and molecular structures of di-µ-azido-bis-[N,N,N′,N′-tetramethylethylenediamine azido copper(II)] (1983)
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    Journal of chemical crystallography 13 (1983), S. 303-310 
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    Notes: Abstract The title compound has been synthesized and its structure at room temperature has been solved. It crystallizes in the space groupP21/c, witha=9.581(5),b=13.746(4),c=8.869(1) Å, β=101.000(5)°, andZ=2. The structure was refined toR=0.029 from 1738 reflections. It consists of centrosymmetric dimeric units with two asymmetric end-to-end azido bridges. Each copper(II) ion is fivefold coordinated in the form of a slightly distorted square-based pyramid CuN5. The apical position is occuped by a nitrogen atom of the azido bridge with a Cu-N apical bond of 2.456(6) Å. The Cu-N bond with the azido bridge in the basal plane is 1.979(5) Å. The intradimer Cu⋯Cu distance is 5.004(2) Å. The magnetic properties and the X-band EPR spectrum are interpreted in the light of these structural data.
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    The crystal structure of racemicdl-penicillamine and a spectroscopic study ofd-(−)-penicillamine (1983)
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    Journal of chemical crystallography 13 (1983), S. 333-353 
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    Notes: Abstract The X-ray crystal structure of a racemic mixture of D- and L-penicillamine has been determined. Crystals are monoclinic,P21/c (No. 14), with cell dimensionsa=11.624(3),b=5.919(1),c=11.482(2) Å,β=114.48(2)°, andZ=2, based on the racemate. The structure was determined by standard methods and refined toR 1=0.0666,R 2=0.0726 for 985 independent reflections. Bond lengths and bond angles do not differ from those in similar structures. Mass spectra and1H and13C NMR spectra are reported ford-penicillamine, and detailed infrared and Raman spectra are reported for solidd-penicillamine hydrochloride,d 5-d-penicillamine hydrochloride,d-penicillamine,d 4-d-penicillamine, anddl-penicillamine. The Raman spectrum ofd-penicillamine in H2O solution as a function of pH is also reported.
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    The crystal structure of LiBr·(CH3OCH2CH2OCH3)2 (1984)
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    Journal of chemical crystallography 14 (1984), S. 29-34 
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    Notes: Abstract The crystal structure of LiBr·(CH3OCH2CH2OCH3)2 has been determined from counter data and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupC2/c (C 2h 6 , No. 15) witha=13.518(4),b=8.007(3),c=12.252(4) Å,β=98.08(2)°, andD calc=1.35 gcm−3 forZ=4. The finalR value for 489 observed reflections is 0.033. The lithium and bromine atoms lie on a crystallographic two-fold axis. The structure consists of discrete LiBr·(CH3OCH2CH2OCH3)2 units. The Li-Br separation is 2.57(1) Å. The two DME molecules are coordinated to the lithium atom through the four oxygen atoms at an average Li⋯O separation of 2.09(3) Å.
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    Synthesis and structure of (η5-C5H5)2Hf(η1-NC4H4)2 (1984)
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    Journal of chemical crystallography 14 (1984), S. 21-28 
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    Notes: Abstract The crystal structure of (η5-C5H5)2Hf(η1-NC4H4)2 has been determined from X-ray data measured by counter methods. The title compound is isostructural with (η5-C5H5)2Zr(η1-NC4H4)2, and crystallizes in the monoclinic space groupP21/c (C 2h 5 , No. 14) with unit cell constantsa=9.605(3),b=8.174(3),c=19.487(4) Å, β=90.85(3)°, andZ=4 forD c=1.91 gcm−3. Full-matrix least-squares refinement gave a finalR value of 0.068 for 2154 independent observed reflections. The two cyclopentadienyl rings are η5-coordinated to the hafnium atom at an average Hf-C(η5−) distance of 2.51(1) Å. The Hf-N-centroid (σ-pyrrolyl) angles average 166°.
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    Crystal and molecular structure of 1,N6-ethenoadenosine hydrochloride (1984)
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    Journal of chemical crystallography 14 (1984), S. 45-57 
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    Notes: Abstract The X-ray structure of 1,N 6-ethenoadenosine hydrochloride, C12H14N5O4Cl, has been determined from three-dimensional diffractometer data and refined by full-matrix least-squares techniques. The crystals are monoclinic:P21 No. 14,a=6.1540(5),b=18.511(1),c=6.7412(4) Å,β=112.602(5)°,andZ=2; finalR=0.045 for 2662 observed reflections. The crystal and molecular structure of ∈ Ado·HC1 is very similar to that of Ado·HC1. On the other hand, the dimensions and conformation of the ∈ Ado·H+ cation are drastically different from those of Et ∈ Ado·H+. The ∈ adenosine·H+ moiety is not planar but has an S shape. The ribose is 2′-endo-3′-exo puckered, with ag + side chain; the glycosidic torsion angle is in theanti region. The structure contains a three-dimensional network of H bonds in which also C-H⋯A interactions seem to play an important role. There is no base stacking in the structure.
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    N,N′-(1,2-phenylene)bis(pyridoxal-hydrochlorideiminato)copper(II): crystallographic and spectroscopic studies (1984)
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    Journal of chemical crystallography 14 (1984), S. 129-142 
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    Notes: Abstract (C22H22CuN4O4Cl2 2·7H2O is triclinic,C i− 1 t-P1. Unit cell dimensions at 293 K area=12.028(3),b=20.378(6),c=11.387(3) Å, α=113.10(2),β=84.13(2), γ=95.99(2)°,V=2547.5 0A3,D c =1.573 Mg. m−3, andZ=2. The structure has been determined from single-crystal data collected with a four-circle diffractometer and refined from 3904 reflections down toR=0.054 andR w =0.058. The asymmetric unit is built from two independent A and B molecules in which the copper atom has a square pyramidal environment in A and an octahedral one inB. Intermolecular Cu-O (hydroxymethyl groups) contacts observed in the solid state are partially present in aqueous solutions.
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    Book reviews (1981)
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    Journal of chemical crystallography 11 (1981), S. 113-116 
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    Crystal structure of bromofluoroacetic acid: a chiral molecule (1981)
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    Journal of chemical crystallography 11 (1981), S. 105-111 
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    Notes: Abstract The crystal structure of bromofluoroacetic acid has been determined from three-dimensional counter data, and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21/c, witha = 8.529(4),b = 5.632(3),c = 9.500(4) Å,β = 105.52(4) °, andD x = 2.37 g cm−3 forZ = 4. The finalR factor for 654 independent observed reflections is 0.081. The compound exists as hydrogen-bonded dimers in the solid state.
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    Conformations of barbiturates related to pentobarbitone. I. Crystal structure oftrans-5-ethyl-5-but-1′-enyl barbituric acid (1981)
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    Journal of chemical crystallography 11 (1981), S. 125-133 
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    Notes: Abstract trans-5-Ethyl-5-but-1′-enyl barbituric acid, mp 112° C, is triclinic, space groupP¯1 witha = 8.228(1),b = 10.445 (2),c = 7.265(1) Å, α = 111.165(1), β = 105.512(1), γ = 95.079(1)°, and Z = 2. The crystal structure was determined by direct methods and refined to R = 0.047 by full-matrix least-squares procedures for 2308 observed diffraction maxima. The molecules form ribbonlike structures alongb, held together by N-H ... O=C hydrogen bonds and van der Waals forces between an alternating sequence of ethyl and but-1-enyl groups.
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    Conformations of barbiturates related to pentobarbitone. II. Crystal structure oftrans-5-ethyl-5-(1′,3′-dimethylbut-1′-enyl) barbituric acid (1981)
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    Journal of chemical crystallography 11 (1981), S. 135-144 
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    Notes: Abstract Crystals oftrans-5-ethyl-5-(1′,3′-dimethylbut-1′-enyl) barbituric acid (13M1TB), mp 183° C, are triclinic witha = 7.677(2),b = 10.393(3),c = 9.176(3) Å, α = 104.331(1), β = 106.919(1), γ = 96.494(1)°, space group P, with two molecules in the unit cell. The structure was solved by direct methods and refined by least-squares procedures toR = 0.050 for 2809 observed diffraction maxima. The 5-ethyl group is oriented under the barbiturate ring with the orientation of the but-1-enyl group directed away from the ring. This orientation is determined by the 1′-methyl substituent. The molecules are linked together by N-H ... O=C hydrogen bonds across inversion centers, thus forming single ribbons alongb. Adjacent ribbons are held together in theac plane by van der Waals interactions between alternating ethyl and l′,3′-dimethylbut-l′-enyl groups.
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    A comparison between predicted and measured structural parameters in symmetric hydrogen bonds (1981)
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    Journal of chemical crystallography 11 (1981), S. 167-172 
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    Notes: Abstract The distance between two equilibrium proton sites in symmetric OHO bonds and its isotopic variation, determined from precise neutron-diffraction data, has been compared with the predicted values which were derived previously by the author using correlation curves in hydrogen-bond parameters. It is shown that a fairly good agreement was obtained between the observed and the predicted values, indicating the validity of the empirical relations.
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    Crystal structure of vanadocene (η5-C5H5)2V (1981)
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    Journal of chemical crystallography 11 (1981), S. 183-188 
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    Notes: Abstract The crystal structure of vanadocene has been determined from counter data, and refined by full-matrix least-squares techniques. The crystals belong to the monoclinic space groupP21/n witha = 9.269(3),b = 8.020(3),c = 5.892(2) Å, β = 91.21(3)°, andD x = 1.37 gcm-3 for Z = 2. The finalR value for 583 observed reflections is 0.031. The vanadium atom resides on a crystallographic center of inversion. The cyclopentadienyl groups are statistically disordered 70–30%. The average vanadium-carbon (η5) bond distance is 2.26(2) Å.
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    Molecular structures of menthylS-methyl (S)p-phenyl phosphonothioate and menthyl methyl(R) p -phenylphosphonate (1981)
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    Journal of chemical crystallography 11 (1981), S. 189-196 
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    Book reviews (1981)
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    Journal of chemical crystallography 11 (1981), S. 203-206 
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    Journal of Crystallographic and Spectroscopic Research (1982)
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    Journal of chemical crystallography 12 (1982), S. 1-1 
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    Crystal and molecular structure of pentachloromonoisopropylaminocyclotriphosphazatriene (1982)
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    Journal of chemical crystallography 12 (1982), S. 11-23 
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    Notes: Abstract Crystals of N3P3C15 (NHC3H7) are monoclinic:a=15.059(7),b=14.815(5),c=6.501(6) Å, β=95.03(6)°, space groupP21/n, and Z=4. The atomic positions were determined by direct methods and refined by least-squares refinement from diffractometer X-ray intensity data toR=0.063 for 1530 reflections. In the structure, pairs of molecules mutually related by a center of symmetry are linked by N-H ⋯ N hydrogen bonds. The endocyclic P-N bonds range in length from 1.556 to 1.603 Å depending on the location of the bond relative to the isopropylamino group, and the exocyclic P-N bond is only a little longer (1.617 Å). The nongeminal P-Cl bond is significantly longer (2.036 Å) than the remaining P-Cl bonds (1.988–2.013 Å). The phosphazene ring shows only a very small departure from planarity. The isopropylamino group has a symmetrical conformation, with a Cl-P-N-C torsion angle of 90.5°.
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    On the estimation of second moment for organic compounds in wide-line pmr: analysis of group geometry (1982)
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    Journal of chemical crystallography 12 (1982), S. 25-37 
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    Notes: Abstract Neutron diffraction data available in the literature have been analyzed statistically to arrive at the ideal geometry for the commonly occurring groups, NH 4 + , NH 3 + , CH3, CH2, and CH; this has yielded optimum experimental values for the bond length and bond angle parameters. They are: N-H distance of 1.030 Å in both NH 4 + and NH 3 + groups, H-N-H angle of 109.47° and 108.1° respectively in NH 4 + and NH 3 + and 110.8° for the corresponding X-N-H angle in −NH 3 + . For CH3, CH2, and CH groups the bond length C-H is 1.090 Å, while the H-C-H and X-C-H angles are respectively 108.2° and 110.5° in CH3 and 107.2° and 109.3° in CH2. The importance of using precise values of both bond lengths and bond angles for the ideal geometry when estimating theoretical second moments is emphasized.
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    Book reviews (1982)
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    Journal of chemical crystallography 12 (1982), S. 77-78 
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    Solid-state studies. Part XXIV: Raman spectral consequences of disorder in the structure of phase II of ammonium nitrate (1982)
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    Journal of chemical crystallography 12 (1982), S. 83-97 
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    Notes: Abstract The Raman spectra of a wide variety of isotopomeric polycrystalline samples of phase II of ammonium nitrate are explained on a model in which the disorder within the lattice is incorporated within factor-group correlations. This model also provides an explanation for the single crystal Raman data.
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    Site-selective excitation of europium-doped lanthanum oxycarbonates (1982)
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    Journal of chemical crystallography 12 (1982), S. 157-170 
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    Notes: Abstract The excitation at 77 K of the fluorescence of europium in two europiumdoped polymorphs of lanthanum oxycarbonate (LaO)2CO3, type Ia and type II, by UV light yielded several5 D 0 →7 F 0 transitions around 5800 Å for both compounds. Selective excitation at 77 K of these5 D 0 levels with a Rhodamine 6G dye laser permitted the identification of La2O3 as a trace impurity in both compounds, and demonstrated the existence in both of two nearly axial sites for the europium atoms. Second-rank crystal field parameters are large (1000 cm−1) for one of the two sites. In the case of type Ia the spectrum is very close to that found for other oxysalts with the quadratic (LnO) n n+ layer such as the oxyhalides.
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    Crystal and molecular structure of bromo-bis(bis-diphenylphosphino-ethylene)-nickel(II)-tetraphenylborate (1982)
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    Journal of chemical crystallography 12 (1982), S. 191-204 
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    Notes: Abstract The Ni(II) complex of the ligandcis-1,2[bis(diphenylphosphino)ethylene] (VPP), [Ni(VPP)2Br]BPh4, crystallizes in the orthorhombic space groupP2121,2, witha=25.971(6),b=24.508 (6),c=19.642(5) Å,Z=8. The structure was determined by the procedure DIRDIF from Cu Kα automatic diffractometer X-ray data and refined by block-diagonal least-squares toR=11% for 5572 reflections. A question on the space group assignment betweenP21212 andP212121 was resolved only after the complete structure had been determined. The detailed crystal and molecular structure is presented.
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    Synthesis and crystal structure of [(η5-C5H5)2HfO]3·C6H5Me (1982)
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    Journal of chemical crystallography 12 (1982), S. 239-244 
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    Notes: Abstract The crystal structure of [(η5-C5H5)2HfO]3·C6H5Me has shown that the compound is not isostructural with its zirconium analog. The title compound crystallizes in the orthorhombic space groupCmcm with well-refined parameters associated with the organometallic moiety and the toluene molecule, whereas [(η5-C5H5)2ZrO]3·C6H5Me has been reported to belong to the monoclinic space groupP21/c with a badly disordered molecule of crystallization. The hafnium derivative exhibits unit cell constantsa=12.322(3),b=17.473(4),c=17.836(4) Å, andZ=4 forD c =1.84 g cm−3. Full-matrix least-squares refinement gave a finalR value of 0.062 for 1243 independent observed reflections. The trimer resides on a site of crystallo-graphicmm symmetry. The (η5-C5H5)2Hf units are bridged together by oxygen atoms at an average Hf-O distance of 1.95(2) Å.
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    Multiple bonding as a screening phenomenon (1982)
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    Journal of chemical crystallography 12 (1982), S. 245-254 
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    Notes: Abstract The elimination of a ligand pair from contiguous atoms in a molecule increases the bond order between them by unity as the remnant electrons rearrange into a suitable molecular orbital. Starting from experimental single-bond Morse curves, it is shown that screening of the internuclear repulsion by these electrons accounts for almost the total increase in bond strength during the formation of double and triple bonds. Reverse screening has a similar though smaller effect on adjacent single bonds, and observed trends can be accounted for adequately by the same mechanism.
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    Steroids and related studies. Part LIV. The crystal and molecular structure of 17aβ-(2-hydroxyethyl)-3β-pyrrolidino-17a-aza-d-homo-5-androstene dimethiodide (hs-626) (1982)
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    Journal of chemical crystallography 12 (1982), S. 255-270 
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    Notes: Abstract The crystal structure of the potent synthetic aza steroidal neuromuscular blocking agent 17aβ-(2-hydroxyethyl)-3β-pyrrolidino-17a-aza-D-homo-5-androstene dimethiodide (HS-626), (C27H48N2O)2+2I−, has been determined by the heavy-atom method and refined by block diagonal least squares toR o =0.044 for 3041 observed reflections andR=0.072 for 4313 reflections measured on a four-circle diffractometer in the ω/2θ scanning mode, employing Nb-filtered MoKα radiation. The crystals are orthorhombic,P212121,a=14.671(2),b=17.594(3),c=10.908(2) Å,Z=4. RingsA, C, andD-homo have chair conformations, ringB is a half-chair, and the pyrrolidine ringE has an envelope conformation. The N+---N+ distance of 10.33 Å is within the usual range associated with potent neuromuscular blocking. The hydroxyethyl side group appended to N+ (17a) forms part of an acetylcholine-like moiety which is observed to adopt thet,-g conformation commonly found in acetylcholine. This feature probably accounts for the dramatic increase in potency of HS-626 compared to similar drugs lacking this feature. Potential-energy calculations for the free HS-626 molecule indicate that the side chain may adopt a variety of conformations in the ranget, (+ g to− g).
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    Crystal structure analyses of divalent metal cation complexes with neutral noncyclic ionophores. I. Mn2+ and Ca2+ complexes withN,N,N′,N′-tetrapropyl-1,2-benzodioxydiacetamide (1982)
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    Journal of chemical crystallography 12 (1982), S. 271-286 
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    Notes: Abstract The crystal structure of three divalent metal complexes withN,N,N′,N′-tetrapropyl-1,2-benzodioxydiacetamide are discussed: (1) (C22H36O4N2)2 Mn·MnBr4,M r =1214.6, tetragonal, space group $$\overline {I4}$$ (No. 82),a=b=13.661(5),c=14.994(4) Å,V=2798.2 Å3,Z=2,d m =1.42,d x =1.44gcm−3,R=0.051 for 660 unique diffractometer data; (2) (C22H36O4N2)2CaBr2,M r =985.0, monoclinic, space groupC2/c (No. 15),a=14.530(4),b=35.565(10),c=12.384(3) Å, β=122.47(2)°,V=5399.2 Å3,Z=4,d x =1.21g cm−3,R=0.056 for 2436 unique diffractometer data; (3) (C22H36O4N2) Ca(NCS)2·solvent,M r =548.8 + solvent, triclinic, space groupP $$\overline 1$$ (No. 2),a=9.341(2),b=13.203(2),c=14.237(2) Å, α=75.69(1),β=78.38(1), γ=76.66(1)°,V=1635.9 Å3,Z=2,d m =1.19,d x (without solvent)=1.11g cm−3,R=0.112 for 3450 unique diffractometer data. Crystals (1) and (2) are 2∶1 complexes with the metal cations at special positions, (1) at a site of local ¯4(S 4 ), and (2) at a site of local 2(C 2 ) symmetry, in both cases coordinated to all eight O atoms of the two ligand molecules. Crystal (1) also contains complex anions MnBr 4 2/s- . Crystal (3) is a 1∶1 complex with a seven-coordination of the Ca2+, involving four O atoms of the ligand molecule, two N atoms from thiocyanate anions, and a solvent molecule.
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    Andrographolide: an X-ray crystallographic analysis (1982)
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    Journal of chemical crystallography 12 (1982), S. 309-319 
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    Notes: Abstract The structure of andrographolide, isolated fromAndrographis paniculata Nees, has been established by means of a single crystal X-ray analysis. The crystals have the space groupP21, witha=6.550(1),b=8.005(2),c=17.991(7) Å,β=97.36(2)°, andZ=2. The structure was refined toR=7.3%. The molecular stereochemistry, bond distances, bond angles, and hydrogen bonding scheme have all been determined. The systematic name is 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidine]dihydro-4-hydroxy-2(3H)-furanone.
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    Book review (1982)
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    Journal of chemical crystallography 12 (1982), S. 391-391 
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    Stereochemistry of rings. XI. Cyclohexane derivatives. Part 4. Structure of 1-oxocyclohexane-2,6-dione-4-spiro cyclopentane (1982)
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    Journal of chemical crystallography 12 (1982), S. 407-414 
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    Notes: Abstract The structure of the title compound was examined to elucidate the changes in the ring conformation of 1,3-cyclohexanedione derivatives when a heteroatom is introduced. The compound is orthorhombic, witha=17.540(3),b=7.457(2),c=6.661(2) Å and space groupP212121. The structure was solved by direct methods and refined to a finalR of 0.072 for 527 observed reflections. The two mean ring planes form a dihedral angle of 88.9°.
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    Book review (1982)
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    Journal of chemical crystallography 12 (1982), S. 459-460 
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    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    The structure ofcis-dichloro-bis-(triphenylphosphine)platinum(II); a product in the reaction ofcis-[PtCl2(CO)(PPh3)] with tin (II) chloride (1982)
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    Journal of chemical crystallography 12 (1982), S. 449-458 
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    Notes: Abstract The reaction ofcis-[PtCl2(CO)(PPh3)] with two equivalents of SnCl2. 2H2O in acetone solution allows isolation ofcis-[PtCl2(PPh3)2] as the acetone solvate, the crystal structure of which has been determined. Crystals ofcis-[PtCl2(PPh3)2]·C3H6O are monoclinic, space groupP21/c (No. 14) with four formula units in a cell of dimensionsa=10.288(3),b=24.372(5),c= 15.367(3) Å, /gb=98.07(2)°. The structure was solved by the heavy-atom method and refined by full-matrix least-squares calculations to a finalRof 0.033 for 3761 reflections withI〉(I). The crystal structure contains discrete well-resolvedcis-PtCl2(PPh3)2 molecules with acetone of solvation filling cavities in the crystal structure. The Pt coordination is slightly distorted square-planar with Pt-Cl 2.333(2) and 2.356(2), Pt-P 2.251(2) and 2.265(2) Å, P-Pt-P 97.8(1), and Cl-Pt-Cl 87.1(1)°.
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    Crystal and molecular structure of N-methyl-8-fluoroquinolinium chloride, C10H9NFCl·H2O (1982)
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    Journal of chemical crystallography 12 (1982), S. 473-480 
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    Notes: Abstract The crystal structure ofN-methyl-8-fluoroquinolinium chloride was determined by single crystal X-ray diffraction with refinement by full-matrix least-squares techniques. The crystals belong to theP21/n space group with unit cell parametersa=6.938(3),b=7.855(4),c=18.592(14) Å, and β=94.72(4)°. The calculated and observed densities are 1.415(6) and 1.421 g cm−3, respectively. Isotropie refinement of hydrogens and anisotropic refinement of all other atoms with 1040 unique reflections havingI〉3σ(I) converged withR 1=0.055 andR 2=0.060. Steric interactions between the fluorine and the methyl group are evident from the structural data, but the planarity of the quinolinium ring is not significantly distorted.
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    Crystal and molecular structure of biruthenocene (1982)
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    Journal of chemical crystallography 12 (1982), S. 493-506 
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    Notes: Abstract Crystalline biruthenocene is disordered at room temperature. The apparent symmetry ofP21 c applies to an average structure only. Better resolution is achieved by refinement in the space groupP1. The room-temperature X-ray structure, as refined in both space groups, shows that the mutual orientation of cyclopentadienyl rings within a sandwich is not conformationally important and that it depends on intermolecular interactions.
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    The crystal and molecular structure of SnBr[N(SiMe3)2]3 (1983)
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    Journal of chemical crystallography 13 (1983), S. 1-7 
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    Notes: Abstract The crystal structure of SnBr[N(SiMe3)2]3 has been determined from three-dimensional X-ray diffraction data collected by counter methods. This compound crystallizes in the rhombohedral space groupR3c witha=11.970(3) Å, α=99.06(3)°, andZ=2forD c〉 =1.37 g cm−3. The finalR value was 0.027 based on 608 independent observed reflections. The molecule lies on a crystallographic three-fold axis which contains the Sn and Br atoms. The bromine atom is covalently coordinated to the tin atom at a Sn-Br separation of 2.519(2) Å. The three nitrogen atoms complete the bonding to tin with an Sn-N bond length of 2.056(7) Å.
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    Stereochemical studies of oligomers. IV: structure of bis-3,3,5-trimethylcyclohexyl phthalate (1983)
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    Journal of chemical crystallography 13 (1983), S. 19-29 
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    Notes: Abstract C26H38O4,Mr=414.6, is monoclinic,P21/c, witha=15.059(2),b=7.348(2),c=23.164(3) Å,β=90.35(16)°,V c =2563.13(85) Å3,D x =1.07(4) g cm−3,μ(CuKα)=5.28 cm−1. The structure was determined by direct methods and refined by full-matrix least squares toR=0.074 for 2479 observed reflections. The two cyclohexane rings both adopt a chair conformation.
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    Conformational analysis of 13-hydroxy-α-isolupanine epimers (1983)
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    Journal of chemical crystallography 13 (1983), S. 31-41 
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    Notes: Abstract 13α-Hydroxy-α-isolupanine (I) and 13β-hydroxy-α-isolupanine (II) crystallize in the space groupP212121 witha=13.123(2),b=13.221(3),c=8.224(1) Å,Z=4 anda=9.745(2),b=11.383(1),c=12.710(2) Å,Z=4, respectively. Structural differences between the epimeric molecules are concentrated around ringA. In (I) ringA has a half-chair conformation, and in (II) it is a distorted sofa. TheA/B ring junction configuration isquasi-trans in the case of (I) andquasi-cis in (II). The above differences can be explained by the different intermolecular interactions observed in these two structures.
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    Refinement of the X-ray structure of chamuvarin (uvaretin) (1983)
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    Journal of chemical crystallography 13 (1983), S. 61-70 
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    Book review (1983)
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    Journal of chemical crystallography 13 (1983), S. 71-72 
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    Crystal and molecular structure of 1-o-nitrophenyl-3-methyl-5-tert-butylpyrazole, C14H17N3O2 (1983)
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    Journal of chemical crystallography 13 (1983), S. 89-97 
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    Notes: Abstract Crystals of 1-o-nitrophenyl-3-methyl-5-tert-butylpyrazole, C14H17N3O2, are orthorhombic:a=12.0924(6),b=11.3601(7),c=10.2317(4) Å,Z=4, space groupP212221. The crystal and molecular structures have been determined from X-ray diffractometer data by direct methods, and refined by least-squares to a finalR index of 0.034 for 1043 observed reflections. The title compound shows the substituents in the hypothesized positions. Bond distances and angles have reasonable values. The phenyl ring makes an angle of 74.6° with the pyrazole ring and the nitro group is rotated 23.8° with respect to the phenyl ring. The methyl ring in the 3-position exhibits disorder between two possible tetrahedra. Close molecular packing is given by layers of molecules approximately parallel to the (101) plane.
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    The infrared and Raman spectra of potassium azidopentacyanocobaltate(III) dihydrate: K3[Co(CN)5N3]·2H2O (1983)
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    Journal of chemical crystallography 13 (1983), S. 107-125 
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    Notes: Abstract Infrared spectra of potassium azidopentacyanocobaltate(III) dihydrate (PACDH) were obtained from the polycrystalline substance, both normal and deuterated, and from the monocrystal using in this case a polarization analyzer. Raman spectra of the normal powder were also obtained. The observed bands were assigned either to the internal vibrational modes of the azidopentacyanocobaltate(III) ion (AC) or to the internal and librational modes of the hydration water.
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    The structure of 2R-(3′S-benzyloxy-5′S-hydroxy-2′R-hydroxymethyl-1′-oxacyclohexan-6′S-yl)-propionic acid-1,5′-lactone, C16H20O5 (1983)
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    Journal of chemical crystallography 13 (1983), S. 9-17 
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    Notes: Abstract The title compound is C16H20O5, MW=292.3, orthorhombic,P212121,a=9.741(2),b=29.391(7),c=5.354(1) Å from diffractometer measurements,V=1532.8 Å3,Z=4,D c =1.267 g cm−3,D o =1.271 g cm−3 (ether/1,1,2,2-tetrabromoethane), λ(Mo Kα)=0.71069 Å,F(000)=624,μ=1.02 cm−1, crystal dimensions 0.23×0.23×0.40 mm,R=0.049 for 1164 observed reflections. The molecule contains a possibly significant asymmetric ether linkage between the oxacyclohexane ring and the highly anisotropic benzyl ring. The packing consists of zigzagged chains parallel to thea-axis formed by hydrogen bonds. The chains are separated by van der Waals contacts.
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    Molecular and crystal structure of bis-quinolizidine immonium salts: I. Δ1(6)-dehydro-17-oxosparteinium perchlorate (1983)
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    Journal of chemical crystallography 13 (1983), S. 151-163 
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    Notes: Abstract Δ1(6)-Dehydro-17-oxosparteinium perchlorate, [C15H23N2O]+·C10 4 − , is monoclinic:P21,a=8.620(1),b=14.406(2),c=6.825(1) Å, β=101.97(1)°,Z=2,V c=829.1(1)Å3,D x=1.52g cm−3, μ (Cukα)=21.7cm−1. The finalR was 0.051 for 1159 observed counterreflections. Carbon atoms C(3) and C(4) are highly disordered. This is probably due to conformational properties of the ringA, which are caused by the group situated between ringsA andB. RingsB,C, andD have sofa, sofa, and chair conformations, respectively. The bond distances and valency angles of the quinolizidone moiety (ringsC andD) are in good agreement with those obtained previously for 17-oxosparteine (free base) and its perchlorate salt. The title compound was obtained from Δ5-dehydro-17-oxosparteine, the product of mercuric acetate dehydrogenation of 17-oxosparteine. From IR spectra in the condensed phase and13C-NMR measurements in DMSO-2H6 solution, it is evident that, in the crystalline state as well as in solution, the immoniumlactam molecular structure is present in the compound studied.
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    Crystal and molecular structures of benz-p-nitroanilide and benz-p-methoxyanilide (1983)
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    Journal of chemical crystallography 13 (1983), S. 179-189 
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    Notes: Abstract The crystal structures of the two carboxylic amides C13H10N2O3 (I) and C14H13NO2 (II) have been determined by direct methods and refined by full-matrix least squares. The predominant structural feature is the hydrogen bonding (N-H⋯O=C) which influences the conformations of both structures.
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    Studies of the density dependence of proton magnetic shielding in gases (1983)
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    Journal of chemical crystallography 13 (1983), S. 77-87 
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    Notes: Abstract The coefficient σ1 describing the linear dependence of proton magnetic shielding on density has been measured for the gases CH4, C2H6, C2H4, CH3F, CH2F2, CHF3, and H2S at 20° C for some other temperatures. Measurements were made at 220 MHz. Corrections for bulk susceptibility give fairly good agreement with earlier values but make clear that existing susceptibility data are inadequate for making these corrections precisely. A temperature variation of σ1 is detectable for all the gases except methane.
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    The structure of 9-methyladenine salicylate (1983)
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    Journal of chemical crystallography 13 (1983), S. 99-105 
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    Notes: Abstract Crystals of 9-methyladenine salicylate (C6H8N 5 + ·C7H5O 3 − ), mp 126°C, are orthorhombic, space groupPbcn (D 2h 14 , No. 60) witha=25.305(3),b=8.066(1),c=12.928(2) Å,d c=1.446 g cm−3,d m=1.43 g cm−3 (CCl4/ cyclohexane) forZ=8. The 9-methyladenine, protonated at N(1), and salicylate form a pair of strong hydrogen bonds with N⋯O distances of 2.617 and 2.858 Å. In addition, a hydrogen bond is formed between two adenine moieties using the amino group and imidazole nitrogen, N(7), with N⋯N separation of 3.114 Å. As in salicylic acid, an intermolecular hydrogen bond of 2.560 Å is formed between the hydroxyl and a carboxyl oxygen atoms.
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    Identification of the IR frequencies of the interstitial carbon atom in some M6C (M = Fe, Ru) carbonyl clusters by13 C-enrichment (1983)
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    Journal of chemical crystallography 13 (1983), S. 127-133 
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    Notes: Abstract 13C-enriched carbido carbonyl clusters of the type [M6C(CO) n ] z− (M=Fe,n=16,z=2; M=Ru,n=16 ifz=2 andn=17 ifz=0) have been prepared and their IR spectra observed in the 900−600 cm−1 region; the band shifts occurring upon13 C substitution enable the assignment to the stretching modes of the interstitial C atom. Band patterns reflect the symmetry of the M6C core, but the frequencies seem dependent on other molecular features.
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    Force-field andab initio calculations of five-membered rings: I. Symmetry coordinates for molecules with nonideal pentagonal geometry (1983)
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    Journal of chemical crystallography 13 (1983), S. 135-141 
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    Notes: Abstract A mathematical description for the symmetry coordinates of the vibrational fundamentals of five-membered ring systems is presented. A force-constant calculation was performed for 1,3-dioxol-2-one and compared with results assuming an ideal pentagon. Though the deviation of the ring fromD 5h , symmetry is rather small, some force constants already show differences in the first digit.
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    Book review (1983)
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    Journal of chemical crystallography 13 (1983), S. 173-173 
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    Crystal and molecular structure of 13-oxolupanine (1983)
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    Journal of chemical crystallography 13 (1983), S. 165-172 
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    Notes: Abstract The title compound, C15H22N2O2, is monoclinic:P21,a=10.876(2),b=8.620(2),c=7.390(2) Å, β=99.2(2)°,Z=2. TheA/B ring junction configuration isquasi-trans, and theC/D junction istrans. RingA has a conformation intermediate between sofa and half-chair; ringsB,C, andD are in chair, boat, and distorted chair conformations, respectively.
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    The structure of 5-aza-2,8-dioxa-1-stanna(II)bicyclo[3.3.0]octane (1983)
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    Journal of chemical crystallography 13 (1983), S. 201-210 
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    Notes: Abstract From the1H,13C, and119Sn NMR spectra at different temperatures, it is concluded that the 5-alkyl-5-aza-2,8-dioxa-1-stanna(II)bicyclo[3.3.0]octanes dimerize in nonpolar solvents. The barrier for dimerization is lower (ΔG
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    Structure of 1,8-bis(dimethylamino)naphthalene hydrobromide dihydrate (1983)
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    Journal of chemical crystallography 13 (1983), S. 211-220 
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    Notes: Abstract 1,8-bis(dimethylamino)naphthalene hydrobromide dihydrate, C14H19N 2 + Br · 2H2O, crystallizes in the space groupPnma witha=7.264(1),b=11.794(1),c=18.986 (2) Å,Z=4,D m =1.34 g cm−3,D X =1350 kg cm−3. The structure was determined by Patterson and Fourier methods and refined to anR factor of 0.038. The 1,8-bis(dimethylamino)naphthalene cation has mirror symmetry, with the mirror plane passing along the C(9)-C(10) bond. The two N atoms are moved slightly out of the naphthalene plane. Theperi interactions are discussed in relation to aromaticity and to the N-C (ring) bond lengths. The structure contains channels of H bonds (Br− and water molecules) parallel toa which alternate with channels of cations in theb andc directions. One of the water molecules is disordered.
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    Stacking interactions in the acridine dyes: spectrophotometric data and crystal structure of acridine orange hydroiodide and acridine orange hydrochloride monohydrate (1984)
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    Journal of chemical crystallography 14 (1984), S. 71-87 
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    Notes: Abstract The crystal structure of acridine orange hydroiodide and that of acridine orange hydrochloride monohydrate have been solved by X-ray diffraction analysis. The absorption spectra of both derivatives in the solid state have also been reported and compared with those of the acridinium ion in solution. The stacking interactions of the acridine orange molecule in both derivatives is discussed in the light of the visible absorption spectra in the solid state and in solution.
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    D-β,β-dimethylcysteic acid, its preparation, structure, and spectroscopic properties (1984)
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    Journal of chemical crystallography 14 (1984), S. 59-70 
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    Notes: Abstract The X-ray crystal structure ofd-β,β-dimethylcysteic acid, C5H11NO5S, has been determined. The compound is monoclinic, space groupP214 (No. 4), with cell dimensionsa=8.133(1),b=8.094(1),c=6.3138(7) Å,β=96.36(1)° andZ=2. The structure was solved by Patterson and electron density difference methods and refined toR=0.025,R w=0.022 for 1081 reflections. Bond lengths and angles do not differ from those in similar structures. The crystal is held together by intermolecular hydrogen bonds. The vibrational spectra have been recorded and assigned and the1 H and13C NMR spectra were measured.
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    Book reviews (1983)
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    Journal of chemical crystallography 13 (1983), S. 445-445 
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    Solid cobalt(III) and iron(II) complexes and mercury salts investigated by positron annihilation and Mössbauer effect (1983)
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    Journal of chemical crystallography 13 (1983), S. 431-441 
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    Notes: Abstract Measurements of the Doppler effect of the annihilation γ-line and of the positron lifetime were carried out in three series of solid coordination complexes; the Mössbauer spectra of the iron-containing samples were also recorded. The lack of correlation between the Móssbauer and positron annihilation parameters suggests that electrons of the ligands rather than those of the central atoms dominate in positron annihilation processes.
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    The crystal and molecular structure of [K·DB-18-C-6][AlMe3NO3]·0.5C6H6 (1984)
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    Journal of chemical crystallography 14 (1984), S. 1-11 
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    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The use of dibenzo-18-crown-6 in the synthesis of trimethylaluminum adducts of KNO3 results in the formation of a 1/1 adduct, [K·DB-18-C-6]-[AIMe3NO3]. The crystal structure of [K·DB-18-C-6][AlMe3NO3]-has been determined from single-crystal X-ray diffraction data collected by counter methods. The title compound crystallizes in the monoclinic space groupP21/c (No. 14) with unit cell parametersa=11.804(3),b=28.828(4),c=9.118(3) Å, β=96.61(3)°, andD calc=1.23 forZ=4. Least-squares refinement gave a final conventionalR value of 0.045 for 983 independent observed reflactions. The potassium atom is centered among the six oxygen atoms of the crown at an average K⋯O contact of 2.74(2) Å. Its environment is completed by an oxygen atom of a nitrate anion (2.88 Å) and a benzo group (〉3.44 Å) of a neighboring crown ether. The trimethylaluminum moeity is coordinated to the nitrate anion by an oxygen atom at an Al-O bond distance of 1.92(1) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01161417
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  • 95
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    The crystal structure of 5-methyl-1-(octahydro-1-iodo-1H-1-inden-4-yl)-1H-tetrazole (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 13-20 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound is C11H17N4I, F.W.=330.20, monoclinic, space groupP21/a,a=11.586(2),b=10.617(1),c=10.417(1) Å, β=94.567(2)°,Z=4,F(000)=652, λ(MoKα)=0.7107 Å, μ(MoKα)=2.31 mm−1,V=1277.31 Å3,D C=1.71 gcm−3,D m=1.70 gcm−3. The structurewassolved by Patterson and Fourier methods and refined to anR value 0.031 for 1620 observed reflections. The connectivity and conformation of the addition product ofcis-1,5-cyclononadiene and iodine azide was determined by X-ray analysis. The reaction product contains a chair-conformation cyclohexane ring that iscis fused to a cyclopentane ring. The cyclopentane ring has an envelope conformation and an equatorially oriented iodine substituent. A planar tetrazole ring is axially substituted on the cyclohexane ring. The plane of the tetrazole ring makes a dihedral angle of 69.6° with the average plane of the carbon atoms of the cyclohexane ring.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01161418
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  • 96
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    Crystal and molecular structure of reductiomycin (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 35-43 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Conflicting results concerning the structure of the antitumor agent reductiomycin have been resolved. When the imino group and the heterocyclic oxygen atom of a previous x-ray study are interchanged, and this structure refined, it is found that: (i) a structure with satisfactory hydrogen bonding results, (ii) there are no unacceptably small nonbonded intermolecular distances, and (iii) agreement with two recent structure formulations based on various kinds of chemical and spectral evidence is achieved.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01161421
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  • 97
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    Crystal structure of 3,3-(p-N,N-dimethylaminophenyl)-6-N,N-dimethylaminophthalide, (crystal-violet lactone) (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 121-128 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound is C26H29N302,M r ,=415.54, monoclinic,P21/n,a=12.228(1),b=17.385(2),c=11.786(1) Å,V c =2308.7 Å3,Z=4,D x =1.19 Mg m−3,μ=5.29 cm−1,F(000)=888. FinalR=0.046 for 2301 independent reflections. Three cyrstallographically distinct nitrogens were found, with the molecule possessing the expected propeller shape.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01189554
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  • 98
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    Crystal structure of the Ni(ClO4)2 complex of the mixed donor macrocycle, 9-ane N2O: Resolution of disorder by force-field calculation (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 261-268 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the nickel perchlorate complex of the macrocyclic ligand 9-ane N2O [Ni(ClO4)2·C12H28N4O2] has been determined by X-ray diffraction. The observed space group,Cm (No. 28), occurs because of disorder across the mirror plane. The disorder was resolved by force-field calculation and superposition of the calculated structures in a molecular trial-and-error procedure. The coordination geometry is octahedral and the centrosymmetric cation contains a pseudo-three-fold axis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01161163
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  • 99
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    Application ofDirdif to the solution of the structure of a large gold cluster compound (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 293-297 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01161166
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  • 100
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    Conformation of cyclic disulfides: The twinned layered structure of (1R,2S,7R,8S)-1,2,7,8-tetrahydroxy-4,5,10,11-tetrathiacyclododecane (1984)
    Springer
    Journal of chemical crystallography 14 (1984), S. 303-314 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound C8H16O4S4 (TTCD) has been synthesized and its crystalline water adduct TTCD·H2O studied by single-crystal X-ray diffraction. TTCD molecules sandwich water molecules, giving rise to two-molecule layers (bilayers) ofP21/b symmetry which gain remarkable rigidity because of their hydrogen bonds. In their turn, bilayers are piled according to four different structures having equivalent inter-bilayer H bonding and the same nonprimitive unit cell of lattice parametersa=4.893(2) (unique axis),b=15.110(6),c=74.30(2) Å, andα=90.00(2)°. The crystal is twinned by merohedry with the four structures in comparable amounts. The relationship of the solid-state conformations to the UV absorption spectrum in solution is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01168549
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