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: A series of mono-and difluorinated benzanilides have been synthesized and characterized to unravel the importance of interactions involving organic fluorine in terms of changes in molecular conformation and the supramolecular aggregation as discussed by the authors.
Abstract: A series of mono- and difluorinated benzanilides have been synthesized and characterized to unravel the importance of interactions involving organic fluorine. The effect of fluorine substitution on the molecular conformation and the solid-state organization of the molecules in the crystalline lattice have been discussed in terms of changes in molecular conformation and the supramolecular aggregation. It is noteworthy that the meta- and para-isomers (mono and difluorinated) are isostructural, with the ortho-isomers possessing minor conformational variations. Furthermore, the molecular conformation as obtained by theoretical DFT calculations is different from the solid-state conformation highlighting the importance of co-operative features brought by N–H⋯O and C–H⋯O hydrogen bonds, along with weak intermolecular interactions involving organic fluorine and aromatic C–H⋯π contacts in the solid state.
104 citations
TL;DR: In this article, a range of bismuth(III) dithiocarbamato complexes were prepared and characterized, and the X-ray crystal structures of the compounds [Bi{S2CN(CH3)(C6H13)]3] were reported.
Abstract: A range of bismuth(III) dithiocarbamato complexes were prepared and characterized. The X-ray crystal structures of the compounds [Bi{S2CN(CH3)(C6H13)}3] (1) and [Bi{S2CN(CH3)(C6H13)}3(C12H8N2)] (2) are reported. The preparation of Bi2S3 particulates using a wet chemical method and involving the thermalysis of Bi(III) dialkyldithiocarbamato complexes is described. The influence of several experimental parameters on the optical and morphological properties of the Bi2S3 powders was investigated. Nanosized Bi2S3 colloids were obtained having long-term stability and showing a blue shift on the optical band edge; the presence of particles exhibiting quantum size effects is discussed. Morphological well-defined Bi2S3 particles were obtained in which the fiber-type morphology is prevalent.
104 citations
TL;DR: In this article, a DMSO solvate of bis[1-(2,6-diisopropylphenyl)-3-(3-sulfonatopropropyl)imidazol-2-ylidene]silver sodium salt has been structurally characterized.
103 citations
TL;DR: Several sal 2 en-type reduced Schiff bases have been prepared from the reaction of 2 equiv. of salicylaldehyde derivatives with ethylenediamine followed by reduction with NaBH 4 and subsequently characterised by X-ray diffraction as mentioned in this paper.
Abstract: Several sal 2 en-type reduced Schiff bases have been prepared from the reaction of 2 equiv. of salicylaldehyde (or derivatives) with ethylenediamine followed by reduction with NaBH 4 and subsequently characterised. The water-soluble ligands (SO 3 -sal) 2 en and R(SO 3 -sal) 2 en (SO 3 -sal = salicylaldehyde-5-sulphonate) have been studied by pH potentiometry and 1 H NMR spectroscopy and the protonation constants of R(SO 2 -sal) 2 en have been determined. The Schiff bases are more susceptible to hydrolysis than the corresponding reduced Schiff bases. The crystal structures of H 2 (o-van) 2 en and KH(o-van) 2 en (o-van = o-vanillin) have been determined by X-ray diffraction. The vanadium(IV) complexes have been prepared and characterised by magnetic measurements and IR, UV/Vis and EPR spectroscopy. The colours, magnetic susceptibilities and IR spectra of the new vanadium(IV) complexes of the reduced Schiff bases now obtained suggest oligomeric/polymeric structures for the compounds while the corresponding V I V O-Schiff-base complexes are monomeric. The complexation of (V I V O] 2 + and (V V O 2 ] + with R(SO 3 -sal) 2 en in aqueous solution has been studied by pH potentiometry, UV/Vis as well as by EPR spectroscopy for the V I V O system and 1 H and 5 1 V NMR spectroscopy for the V V O 2 system. Complex formation constants have been determined and binding modes have been proposed. N,N'-ethylenebis(pyridoxylaminato) (Rpyr 2 en) has also been obtained and the structure of Na(V V O 2 (Rpyr 2 en)].CH 3 OH.3H 2 O determined by X-ray diffraction. The Rpyr 2 en 2 - ligand coordinates through both the N-amine and O-phenolate moieties in a symmetrical α-cis type coordination mode, i.e. with both O-phenolato donors cis to the O-oxo atoms and trans to each other.
103 citations
TL;DR: A series of five heteroleptic Ir(III) complexes of the general form Ir(ppy)2(C∧C:) have been prepared as discussed by the authors, which arise from the cyclometalated phenyl ring of the NHC ligand being unsubstituted or having electron-donating (OMe and Me) or electron-withdrawing (Cl and F) groups at the 2-and 4 positions of the ring.
102 citations