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Journal ArticleDOI

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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Journal ArticleDOI
TL;DR: The reaction of [RuCl(2)(p-cymene](2) with Ag-N-heterocyclic carbene (NHC) complexes yields a series of [(p-Cymene)Ru(NHC)] complexes (2a-f).
Abstract: The reaction of [RuCl2(p-cymene]2 with Ag–N-heterocyclic carbene (NHC) complexes yields a series of [(p-cymene)Ru(NHC)] complexes (2a–f). All synthesised compounds were characterized by elemental analysis, NMR spectroscopy and the molecular structure of 2a was determined by X-ray crystallography. All complexes have been tested as catalysts for the transfer hydrogenation of aromatic ketones, showing excellent activity in this reaction.

57 citations

Journal ArticleDOI
TL;DR: In this paper, the reaction of ammonium pyrrolidinedithiocarbamate with SnPh2Cl2 and SnPh3Cl produced in good yield the compounds [S2CN(CH2)4}2{C6H5}2]·-toluene (1) and Sn{S2cn(CH 2)4}{C6h5}3 (2), which were fully characterised by multinuclear NMR [1H,13C{1H} and 119Sn{ 1H}] and 119sn

57 citations

Journal ArticleDOI
TL;DR: In this paper, three-coordinate halides with tricyclohexylphosphine have been synthesized and characterized by single crystal X-ray structure determinations.
Abstract: Three-coordinate 1 ∶ 1 and 1 ∶ 2 compounds of copper(I) halides with tricyclohexylphosphine have been synthesised and characterized by single crystal X-ray structure determinations, 63Cu NQR spectroscopy, solid state 31P CPMAS NMR spectroscopy, and low frequency vibrational spectroscopy. The 1 ∶ 1 compounds crystallize as isomorphous, centrosymmetric [(PCy3)Cu(μ-X)2Cu(PCy3)] dimers with three-coordinate (PCuX2) copper. Solid state 31P CPMAS NMR spectra show asymmetric quartets with the spectra of the chloride and bromide compounds broadened by quadrupole relaxation effects. For X = I, 1J(31P–63Cu) is 1.74 kHz with the quadrupole distortion parameter, dνCu, 11.5 × 109 Hz2. Far infrared spectra of the compounds are unusually complex with groups of strong bands in the region expected for ν(CuX) vibrational modes (100–260 cm−1). The 1 ∶ 2 compounds crystallize as [CuX(PCy3)2] monomers. The solid state 31P NMR spectra of the bromide and iodide compounds show sharp asymmetric quartets with 1J(P–Cu) 1.20 and 1.23 kHz and dνCu 8.7 and 10.3 × 109 Hz2 respectively. Relaxation effects collapse the spectrum of the chloride to a broad doublet. Room temperature 63Cu NQR frequencies for [CuX(PCy3)2] are found to be 34.5, 33.43 and 32.06 MHz for X = Cl, Br and I respectively and are of the order of 4 MHz greater than values recorded for the 1 ∶ 1 complexes. Far infrared spectra of the complexes exhibit strong bands due to ν(CuX) vibrational modes at 253, 189 and 156 cm−1 for X = Cl, Br and I.

57 citations

Journal ArticleDOI
TL;DR: In this paper, the reaction of [CpRu(PPh(3))(2)Cl] with half an equivalent of P4 or P(4)S(3)S was studied.
Abstract: The reaction of [CpRu(PPh(3))(2)Cl] (1) with half an equivalent of P(4) or P(4)S(3) in the presence of AgCF(3)SO(3) as chloride scavenger affords the stable dimetal complexes [{CpRu(PPh(3))(2)}(2)(micro,eta(1:1)-P(4))][CF(3)SO(3)](2).3 CH(2)Cl(2) (2) and [{CpRu(PPh(3))(2)}(2)(micro,eta(1:1)-P(apical)-P(basal)-P(4)S(3))][CF(3)SO(3)](2).0.5 C(7)H(8) (3), in which the tetrahedral P(4) and mixed-cage P(4)S(3) molecules are respectively bound to two CpRu(PPh(3))(2) fragments through two phosphorus atoms. The coordinated cage molecules, at variance with the free ligands, readily react with an excess of water in THF under mild conditions. Among the hydrolysis products, the new, remarkably stable complexes [{CpRu(PPh(3))(2)}(2)(micro,eta(1:1)-P(2)H(4))][CF(3)SO(3)](2) (4) and [CpRu(PPh(3))(2)(eta(1)-PH(2)SH)]CF(3)SO(3) (8) were isolated. In the former, diphosphane, P(2)H(4), is coordinated to two CpRu(PPh(3))(2) fragments, and in the latter thiophosphinous acid, H(2)PSH, is coordinated to the metal centre through the phosphorus atom. All compounds were characterised by elemental analyses and IR and NMR spectroscopy. The crystal structures of 2, 3, 4 and 8 were determined by X-ray diffraction.

57 citations

Journal ArticleDOI
TL;DR: In this paper, a cocrystal was synthesized and its single crystal was elucidated by using single crystal X-ray diffraction technique, where the crystal structure is stabilized by Npyridine-H∆∙∙O C, C O−H∓∙ ∙N pyridine and C−H⋯O type hydrogen bonding interactions.

57 citations