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: In this paper, the reaction of CO2 with Et3SiH catalyzed by the nickel complex [(dippe)Ni(μ-H)]2 (1) afforded the reduction products Et 3SiOCH2OSiEt3 (12%), Et 3 SiOCH3 (3%), and CO, which were characterized by standard spectroscopic methods.
95 citations
TL;DR: The C-F...F-C contact is observed to be across the center of symmetry in B and not in A, and further, this interaction appears to possess a certain correlation with the electron density properties at the critical point which suggests that such an interaction fits into the hierarchy of weak interactions.
Abstract: A charge density study of crystalline 1-(4-fluorophenyl)-3,6,6-trimethyl-2-phenyl-1,5,6,7-tetrahydro-4H-indol-4-one (A) and 1-(4-fluorophenyl)-6-methoxy-2-phenyl-1,2,3,4-tetrahydroisoquinoline (B) has been carried out using high-resolution X-ray diffraction data collected at 113(2) K. Weak intermolecular interactions of the type C−H···O, C−H···π, and π···π hold the molecules together in the crystal lattice along with interactions of the type C−H···F and unusual C−F···F−C examined via charge density analysis. The topological features are evaluated in terms of Bader's theory of atoms in molecules through the first four criteria of Koch and Popelier. The C−F···F−C contact is observed to be across the center of symmetry in B and not in A, and further, this interaction appears to possess a certain correlation with the electron density properties at the critical point which suggests that such an interaction fits into the hierarchy of weak interactions.
95 citations
TL;DR: In this article, a room-temperature ionic liquid, 1-ethyl-3-methylimidazolium fluorohydrogenate (EMIm(HF)2.3F, EMIm = 1-methyl-3methyloridazolate cation), and Lewis fluoroacids (BF3, PF5, Asf5, NbF5, TaF5 and WF6) gave EMIm salts of the corresponding fluorocomplex anions, including EMImBF4, EMIMPF6, EMAsF6
Abstract: Fluoroacid–base reactions of a room-temperature ionic liquid, 1-ethyl-3-methylimidazolium fluorohydrogenate (EMIm(HF)2.3F, EMIm = 1-ethyl-3-methylimidazolium cation), and Lewis fluoroacids (BF3, PF5, AsF5, NbF5, TaF5 and WF6) give EMIm salts of the corresponding fluorocomplex anions, EMImBF4, EMImPF6, EMImAsF6, EMImNbF6, EMImTaF6 and EMImWF7, respectively. Attempts to prepare EMImVF6 by both the acid–base reaction of EMIm(HF)2.3F with VF5 and the metathesis of EMImCl with KVF6 failed due to the strong oxidizing power of the pentavalent vanadium, whereas EMImSbF6 was successfully prepared only by the metathesis of EMImCl and KSbF6. EMImBF4, EMImSbF6, EMImNbF6, EMImTaF6 and EMImWF7 are liquids at room temperature whereas EMImPF6 and EMImAsF6 melts at around 330 K. Raman spectra of the obtained salts showed the existence of the EMIm cation and corresponding fluorocomplex anions. IR spectroscopy revealed that strong hydrogen bonds are not observed in these salts. EMImAsF6
(mp 326 K) and EMImSbF6
(mp 283 K) are isostructural with the previously reported EMImPF6. The melting point of the hexafluorocomplex EMIm salt decreases with the increase of the size of the anion (PF6− < AsF6− < SbF6−
95 citations
TL;DR: A bridged binuclear Cu(II) complex with mixed ligands, di-μ-(2-aminopyridine(N,N′))-bis[(2,6-pyridinedicarboxylate)aquacopper(II)] tetrahydrate, formulated as [Cu(μ-ap)(dipic)(H2O)]2·4H2
94 citations
TL;DR: In this paper, the authors showed that small changes in the ligand structure could have great effects on the polymerization activity of Dihalogenometal(II) complexes with bidentate phosphane ligands.
Abstract: Dihalogenometal(II) complexes with bidentate phosphane ligands of the general type [M{Ph2P(CH2)nPPh2}X2] with n
= 2 to 5, X = Cl or Br and M = Co, Ni or Pd have been utilized as catalysts for the vinyl/addition polymerization of norbornene. These complexes can be activated with the Lewis-acids methylalumoxane (MAO) or tris(pentafluorophenyl)borane, B(C6F5)3 in combination with triethylaluminium (AlEt3). The nickel(II) and palladium(II) complexes show very high polymerization activities up to 107 gpolymer molmetal−1 h−1. Yet, the complexes Pd(dppe)Cl2
(5, 1.9 × 107 gpolymer molPd−1 h−1) and Pd(dppp)Cl2
(6, 3.0 × 103 gpolymer molPd−1 h−1) demonstrated that small changes in the ligand structure could have great effects on the polymerization activity [dppe = 1,2-bis(diphenylphosphino)ethane, Ph2P(CH2)2PPh2; dppp = 1,3-bis(diphenylphosphino)propane, Ph2P(CH2)3PPh2]. The activation process of the pre-catalysts 5 and 6 in combination with B(C6F5)3/AlEt3 was followed by multinuclear (1H, 19F, and 31P) NMR investigations and by reaction with B(C6F5)3 and Ag[closo-1-CB11H12]. The reaction of B(C6F5)3 and AlEt3 leads to an aryl/alkyl group exchange resulting in the formation of AlEt3 − n(C6F5)n and B(C6F5)3 − nEtn with Al(C6F5)3 and BEt3 as main products for an about equimolar ratio. AlEt3 − n(C6F5)n will then react with the pre-catalysts and abstract the chloride atoms to form [M{Ph2P(CH2)nPPh2}]2+ as the active species for the polymerization. The higher polymerization activity of 5/B(C6F5)3/AlEt3 compared to 6/B(C6F5)3/AlEt3 can be explained by a ligand redistribution reaction of unstable [PdII(dppe)]2+ to give inactive and isolable [PdII(dppe)2]2+ and highly active, “naked” Pd2+ cations together with the lower coordinating ability of the anionic adduct [Cl–Al(C6F5)3]− in comparison to [Cl–B(C6F5)3]−. The Lewis-acid Al(C6F5)3 is much more activating than B(C6F5)3. The [Pd(dppe)2]2+ cation from the ligand redistribution was isolated in the (X-ray) structurally elucidated compounds [PdII(dppe)2][ClB(C6F5)3]2·4CH2Cl2 and [PdII(dppe)2][CB11H11Cl]2·3CH2Cl2. The stable [Pd(dppp)]2+ cation from 6 could be crystallized as [PdII(dppp)(CB11H12)][CB11H12]
(CB11H12
= mono-anionic carborane [closo-1-CB11H12]−).
94 citations