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  • Springer  (35)
  • Cell Press  (9)
  • International Union of Crystallography (IUCr)  (8)
  • Oxford University Press  (8)
  • Deutsches GeoForschungsZentrum GFZ
  • National Academy of Sciences
  • 2005-2009
  • 2000-2004  (65)
  • 1920-1924
  • 2001  (65)
  • 1
    Electronic Resource
    Electronic Resource
    NADA – a computer program for the simultaneous refinement of orientation matrix and modulation vector(s) (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 34 (2001), S. 777-779 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: NADA is a computer program for the simultaneous refinement of the components of the orientation matrix and the components of up to three modulation vectors by the method of least squares. Using the spatial peak positions and the orientation matrix of the main reflections from a single-crystal diffraction experiment and rough estimates of the modulation vector(s) components, NADA re-indexes the peaks (main and satellite reflections) with integers in higher dimensions (hklm1, hklm1m2 or hklm1m2m3, respectively) and refines the orientation matrix and modulation vector(s) components from the observed peak positions. Standard uncertainties on all refined parameters are calculated analytically.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889801014182
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  • 2
    Electronic Resource
    Electronic Resource
    Thermal decomposition of (NH4)2[PdCl6] studied by in situ X-ray absorption spectroscopy (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 707-709 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: In situ X-ray absorption near edge structure (XANES) investigations were carried out at chlorine K edge and palladium L3 edge to study the mechanism of the thermal decomposition of ammonium hexachloropalladate. The spectra show a characteristic feature for the initial step that might be explained as the formation of the precursor via ligand exchange (Cl ⇒ NH3). Multiple scattering calculations (Feff 8) for the Cl K, Pd and Rh L3 edges were successful in simulating the XANES spectra of the precursor as well as the reference compounds (NH4)2[PdCl4] and (NH4)3[RhCl6].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500015958
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  • 3
    Electronic Resource
    Electronic Resource
    WWWWhy does nature stutter? A survey of strands of repeated amino acids (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 181-186 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Human stuttering is a simple example of the repetition of sounds or symbols, sometimes associated with single letters, and may be used to illustrate the amazing repetition of amino acids (symbolized by a letter, e.g. W) in proteins. A survey of available databases with highly improbable strings of single amino acids is tabulated. This paper concludes with a challenge to the crystallographic community to probe the structural origins of the structure–function relationship in this neglected area. When nature stutters, we should pay attention.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444900018023
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  • 4
    Electronic Resource
    Electronic Resource
    Crystallization and preliminary diffraction studies of native and selenomethionine CcmG (CycY, DsbE) (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 1293-1295 
    Details
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Disulfide-bond (Dsb) proteins are a family of redox proteins containing a Cys-X-X-Cys motif. They are essential for disulfide-bond exchange in the bacterial periplasm and are necessary for the correct folding and function of many secreted proteins. CcmG (DsbE) is a reducing Dsb protein required for cytochrome c maturation. Crystals of Bradyrhizobium japonicum CcmG have been obtained that diffract X-rays to 1.14 Å resolution. The crystals are orthorhombic, space group P212121, with unit-cell parameters a = 35.1, b = 48.2, c = 90.2 Å. Selenomethionine CcmG was expressed without using a methionine auxotroph or methionine-pathway inhibition and was purified without reducing agents.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0907444901009982
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  • 5
    Electronic Resource
    Electronic Resource
    (2-Fluorophenylimino)tri(1-pyrrolyl)phosphorane (2001)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 1341-1342 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The P atom of the title compound, C18H16FN4P, has a slightly distorted tetrahedral geometry. The P—N bond lengths range from 1.671 (3) to 1.680 (3) Å, while the P=N bond is 1.517 (3) Å. The pyrrolyl groups are arranged around the P atom in a chiral propeller-like geometry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270101013877
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  • 6
    Electronic Resource
    Electronic Resource
    Software based digital signal processing and spectrum deconvolution in X-ray spectroscopy (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 319-321 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Approaches for software based digital signal processing and numerical deconvolution of measured signals which overcome limitations of state-of-the-art systems are described. The basic technical equipment for digital signal processing consists of an energy resolving detector with a preamplifier followed by a fast sampling analogue-to-digital converter (ADC). The main idea is the numerical decomposition of the measured signal into contributions caused by single photon absorption using standard pulses. The latter can be obtained by measurements under definite conditions. The maximum pulse rate is then limited only by the ratio of sampling time to the time between two pulses which should be attributed to single events. Thus pulse overlaps do not require pulse rejection. At sampling rates of 108 samples per second theoretically a comparable photon rate can be detected at throughputs of 100%. Beyond that it is outlined that in a comparable manner a numerical deconvolution of measured energy spectra (statistic distribution functions of single events) into combinations of standard spectra, which can likewise be determined by measurement, offers outstanding possibilities, too. On the one hand the energy resolution attainable for individual events for a given detector can be improved drastically by the statistical treatment of spectra. On the other hand an energy resolving work principle becomes possible for certain detectors, which do not permit this conventionally due to their poor signal to noise ratio.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500019002
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  • 7
    Electronic Resource
    Electronic Resource
    Structural properties of Y1–xYbxNi2B2C synthesized at high pressure: EXAFS data analysis (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 910-912 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Local structure of Y1–xYbxNi2B2C series synthesized at high pressure 8 GPa has been studied using EXAFS. Measurements were performed at the Ni K-edge in temperature range 5-300 K. The results show that the Debye-Waller factor for Ni-Ni bond in the parent YNi2B2C compound is characterized by the Einstein temperature ΘE = 350 K, while a minimum value of ΘE = 300 K is reached for the compound with x = 0.025, which has the highest critical temperature Tc = 12.5 K of the superconductive transition. This correlates with the further suppressing of superconductivity and with the appearance of the local magnetic moments in the investigated Y1–xYbxNi2B2C series for x ≥ 0.05 compounds. Observed changes in the local electronic and the local crystal structure of this system as a function of Yb concentration and of temperaturre were explained in the frame of the band filling effect.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500016733
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  • 8
    Electronic Resource
    Electronic Resource
    Determination of metal–metal distances: significance and accuracy (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 692-694 
    Details
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Nature utilises a variety of metal clusters as catalytic centers. Some of them make use of two or more metals in the catalytic site. The variation of metal-metal distances plays an important role in several processes like charge transfer and weakening of bonds. X-ray absorption spectroscopy can determine these metal-metal distances in several states (crystal, solution or amorphous). However sometimes backscattering from light elements hides the metal-metal contribution to the fine structure. Here we point out significance and accuracy of metal-metal distances in a model system. Therefore a number of different refinement protocols are applied to the data. These protocols will be discussed focusing on the significance and accuracy of the metal-metal distances extracted from the data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0909049500014540
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  • 9
    Electronic Resource
    Electronic Resource
    The spin-crossover complex [Fe(tpa)(NCS) 2 ] (2001)
    Springer
    The European physical journal 23 (2001), S. 463-472 
    Details
    ISSN: 1434-6036
    Keywords: PACS. 33.25.+k Nuclear resonance and relaxation – 76.80.+y Mössbauer effect; other gamma-ray spectroscopy – 31.15.Ew Density-functional theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: The temperature-induced spin crossover of iron(II) in the [ Fe ( tpa )( NCS ) 2 ] complex has been investigated by nuclear forward scattering (NFS), nuclear inelastic scattering (NIS), extended X-ray absorption fine structure (EXAFS) spectroscopy, conventional Mössbauer spectroscopy (MS) and by measurements of the magnetic susceptibility (SQUID). The various measurements consistently show that the transition is complete and abrupt and exhibits a hysteresis between 102 and 110 K. The dependence of the hyperfine parameters of the high-spin (HS) and of the low-spin (LS) phase on temperature is gradual while the effective thickness (determined by the Lamb-Mössbauer factor f LM ) shows a step at the transition temperature. This step could be identified clearly because the effective thickness is measured directly by NFS. The Lamb-Mössbauer factor, the Debye temperature and the mean-square displacement of iron(II) could be determined for the HS and for the LS phase. When comparing the NIS data with the results from density functional theory (DFT), the Fe-N stretching vibrations of both LS and HS phases could be unambiguously identified and the f LM could be factorized for both phases into a lattice and a molecular part. The structural information from EXAFS and DFT geometry optimization are in reasonable agreement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100510170038
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  • 10
    Electronic Resource
    Electronic Resource
    New excited superdeformed bands in heavy Pb nuclei: Clue for an octupole softness near the N = 118 gap at large deformation (2001)
    Springer
    The European physical journal 10 (2001), S. 13-19 
    Details
    ISSN: 1434-601X
    Keywords: PACS. 21.10.Re Collective levels – 21.60.Ev Collective models – 23.20.Lv Gamma transitions and level energies – 27.80.+w 190 ?A? 219
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: We report the identification of six new superdeformed (SD) bands in 197,198Pb observed with the EUROBALL IV spectrometer. The results are interpreted in the framework of cranked Hartree-Fock calculations with approximate projection on the particle number by means of the Lipkin-Nogami method. A mixing between quasi-particle excitations and an octupole vibration is suggested in the two SD isotopes. We have estimated the ordering of the neutron valence orbitals and confirm indirectly a N = 118 SD gap.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s100500170139
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