ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
01 Oct 1997-Journal of Applied Crystallography (International Union of Crystallography)-Vol. 30, Iss: 5, pp 565-565
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
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TL;DR: The combined results establish that Mn (12)-BrAc is far superior to Mn(12)-Ac for the study of the intrinsic properties of the Mn( 12) family of SMMs in axial symmetry, and for the search for new phenomena such as quantum interference effects caused by higher-order (>2nd-order) transverse terms in the spin Hamiltonian.
Abstract: Detailed studies are reported of a Mn(12) single-molecule magnet (SMM) in truly axial (tetragonal) symmetry. The complex is [Mn(12)O(12)(O(2)CCH(2)Br)(16)(H(2)O)(4)].4CH(2)Cl(2) (2.4CH(2)Cl(2) or Mn(12)-BrAc), obtained by the standard carboxylate substitution method. The complex has an S = 10 ground state, typical of the Mn(12) family, and displays frequency-dependent out-of-phase AC susceptibility signals and hysteresis in single-crystal magnetization vs applied DC field sweeps. Single-crystal high-frequency EPR spectra in frequencies up to 360 GHz exhibit narrow signals that are not overlapping multiplets, in contrast to [Mn(12)O(12)(O(2)CMe)(16)(H(2)O)(4)].2MeCO(2)H.4H(2)O (1 or Mn(12)-Ac), which also crystallizes in an axial (tetragonal) space group but which now is recognized to consist of a mixture of six hydrogen-bonded isomers in the crystal and thus gives multiple, inhomogeneously broadened EPR signals. Similarly, single-crystal (55)Mn NMR spectra on Mn(12)-BrAc display much sharper signals than a single crystal of Mn(12)-Ac, and this allows one Mn(III) signal to show an almost baseline-resolved quintet from quadrupolar splitting ((55)Mn, I = 5/2, 100%), allowing quadrupole coupling parameters (e(2)qQ) to be determined. In addition, it was found that crushing crystals of Mn(12)-BrAc into a microcrystalline powder causes severe broadening and shifts of the NMR resonances, emphasizing the superiority of single-crystal studies. The combined results establish that Mn(12)-BrAc is far superior to Mn(12)-Ac for the study of the intrinsic properties of the Mn(12) family of SMMs in axial symmetry, and for the search for new phenomena such as quantum interference effects caused by higher-order (>2nd-order) transverse terms in the spin Hamiltonian.
151 citations
TL;DR: In this paper, the structures and molecular packing of tribromo- and triiodomesitylene are compared and compared to that of trichloromesity leyes, where attractive triangular X3 interactions dominate the molecular packing in all three structures.
Abstract: The structures and molecular packing of tribromo- and triiodomesitylene are reported and compared to that of trichloromesitylene. Attractive triangular X3 interactions dominate the molecular packing in all three structures. The nonspherical atomic charge distribution on the halogens results in the formation donor−acceptor interactions in which each halogen atom is simultaneously a donor and an acceptor. These triangular X3 (X = Br or I) interactions result in the formation of 2-dimensional sheetlike structures.
151 citations
TL;DR: DFT calculations prove the involvement of both 5f and 6d orbitals in both the sigma and the pi U-C bonds.
Abstract: Treatment of U(BH4)4 with 1 or 3 equiv of Li2(SCS)·1.5Et2O, 1, afforded the actinide carbene complexes U(μ-SCS)3[U(BH4)3]2 (4) and U(μ-SCS)3[Li(Et2O)]2 (6), respectively [SCS = (Ph2P = S)2C]. In THF, complex 4 was transformed into the mononuclear derivative (SCS)U(BH4)2(THF)2 (5). The multiple bond character of the uranium−carbon bond was first revealed by the X-ray crystal structures of the three complexes. The U═C bond in these complexes present a nucleophilic character, as shown by their reaction with a carbonyl derivative. Finally, DFT calculations prove the involvement of both 5f and 6d orbitals in both the σ and the π U−C bonds.
150 citations
TL;DR: In this article, the reduction of 1,1'diaminoferrocene with H2−Pd/C was reported, and the results showed that the reduction achieved a reversible 1e-oxidation in CH3CN at a potential of −602 mV vs Fc0/+, one of the most negative redox potentials for a ferrocene derivative.
150 citations
TL;DR: The sorption of guest species of varying size and shape has revealed the framework's ability to adapt to different guests through a range of different framework flexibilities.
Abstract: The subtle flexibility of the framework material Co(bpy)1.5(NO3)2·(guest) (bpy = 4,4‘-bipyridine) (1·(guest)) is demonstrated quantitatively through in situ single-crystal X-ray diffraction measurements of guest desorption and sorption processes. Variable temperature unit cell determinations were employed to monitor the uptake and release of guest species, and full structural determinations have been carried out for the as-grown ethanol-loaded framework (1·(EtOH)), for the empty host framework (1), and for each of the five introduced guests (methanol: 1·(MeOH), acetone: 1·(ACN), acetonitrile: 1·(MeCN), tetrahydrofuran: 1·(THF), dichloromethane: 1·(DCM)). The framework consists of interdigitated two-dimensional bilayers of cobalt(II) centers bridged by bpy ligands, with one-dimensional pores that account for approximately 20% of the total volume. The sorption of guest species of varying size and shape has revealed the framework's ability to adapt to different guests through a range of different framewor...
149 citations