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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: Four Fe complexes containing amido and phosphine supporting ligands were synthesized, and their reactivity with AB was examined, and it was found that Fe supported by a bidentate P-N ligand can be used in a second cycle to afford a similar product mixture.
Abstract: Ammonia-borane (NH(3)BH(3), AB) has garnered interest as a hydrogen storage material due to its high weight percent hydrogen content and ease of H(2) release relative to metal hydrides. As a consequence of dehydrogenation, B-N-containing oligomeric/polymeric materials are formed. The ability to control this process and dictate the identity of the generated polymer opens up the possibility of the targeted synthesis of new materials. While precious metals have been used in this regard, the ability to construct such materials using earth-abundant metals such as Fe presents a more economical approach. Four Fe complexes containing amido and phosphine supporting ligands were synthesized, and their reactivity with AB was examined. Three-coordinate Fe(PCy(3))[N(SiMe(3))(2)](2) (1) and four-coordinate Fe(DEPE)[N(SiMe(3))(2)](2) (2) yield a mixture of (NH(2)BH(2))(n) and (NHBH)(n) products with up to 1.7 equiv of H(2) released per AB but cannot be recycled (DEPE = 1,2-bis(diethylphosphino)ethane). In contrast, Fe supported by a bidentate P-N ligand (4) can be used in a second cycle to afford a similar product mixture. Intriguingly, the symmetric analogue of 4 (Fe(N-N)(P-P), 3), only generates (NH(2)BH(2))(n) and does so in minutes at room temperature. This marked difference in reactivity may be the result of the chemistry of Fe(II) vs Fe(0).

178 citations

Journal ArticleDOI
TL;DR: The fit of the magnetic susceptibility for 2 using a molecular field correction, which takes into consideration antiferromagnetic interactions between chains via the tp ligand, yields J'/k(B) = -0.13 K.
Abstract: The reaction between CuCl2·2H2O and disodium terephthalate, Na2tp, in aqueous solution simultaneously produces chain, bis(aqua)[μ-(terephthalato-κO:κO‘)]copper(II), monohydrate, Cutp(OH2)2·H2O (1), and layered, bis(aqua)[μ-(terephthalato-κO)]copper(II), Cutp(OH2)2 (2), structured materials. 1 (C8H10CuO7) belongs to the orthorhombic P21212 space group [a = 6.3015(4) A, b = 6.8743(4) A, c = 22.9972(14) A, and Z = 4] and incorporates tp in a bridging bis-monodentate binding mode and Cu(II) in a tetragonally elongated octahedron. 2 (C8H10CuO6) which belongs to the orthorhombic Pmc21 space group [a = 10.7421(8) A, b = 7.2339(10) A, c = 5.7143(13) A, and Z = 2] incorporates tp in a mono-bidentate binding mode and Cu(II) in a distorted square pyramid. 1 and 2 exhibit axial X-band powder EPR spectra with g⊥ = 2.08, g∥ = 2.29 (1) and g⊥ = 2.07, g∥ = 2.29 (2) at 300 K. 1 obeys the Curie−Weiss law at high temperatures (θ = −7.2 K) and at low temperatures behaves as 1-D magnetic chains with an exchange-coupling const...

178 citations

Journal ArticleDOI
TL;DR: In this article, the synthesis and the crystal structure of inorganic-organic hybrids containing various lead halides as the inorganic motif and a primary amine as the organic constituent were reported.
Abstract: In this paper we report the synthesis and the crystal structure of inorganic–organic hybrids containing various lead halides as the inorganic motif and a primary amine as the organic constituent. The organic molecule investigated is (C6H5C*H(CH3)NH2) and both the R and S as well as the racemic (±) forms were used. Within the structures obtained, three different inorganic motifs are displayed by the lead halide octahedra: 1-D polymeric face-sharing chains of formula PbCl3((R)–C6H5CH(CH3)NH3), PbBr3((R)–C6H5CH(CH3)NH3), PbI3((R)–C6H5CH(CH3)NH3) and PbI3((S)–C6H5CH(CH3)NH3); 1-D polymeric corner-sharing chains of formula PbCl5((±)–C6H5CH(CH3)NH3)3 and PbBr5((±)–C6H5CH(CH3)NH3)3; and 2-D corner-sharing layers of formula PbI4((S)–C6H5CH(CH3)NH3)2 and PbI4((R)–C6H5CH(CH3)NH3)2. The changes in geometry and intermolecular interactions such as hydrogen bonding and pi stacking are discussed and compared between the eight structures.

178 citations

Journal ArticleDOI
TL;DR: The metal ion complexing properties of the ligand DPP were studied by crystallography, fluorimetry, and UV-visible spectroscopy to show that DPP has a higher affinity for metal ions with an ionic radius close to 1.0 A.
Abstract: The metal ion complexing properties of the ligand DPP (2,9-di-(pyrid-2-yl)-1,10-phenanthroline) were studied by crystallography, fluorimetry, and UV−visible spectroscopy. Because DPP forms five-membered chelate rings, it will favor complexation with metal ions of an ionic radius close to 1.0 A. Metal ion complexation and accompanying selectivity of DPP is enhanced by the rigidity of the aromatic backbone of the ligand. Cd2+, with an ionic radius of 0.96 A, exhibits a strong CHEF (chelation enhanced fluorescence) effect with 10-8 M DPP, and Cd2+ concentrations down to 10-9 M can be detected. Other metal ions that cause a significant CHEF effect with DPP are Ca2+ (10-3 M) and Na+ (1.0 M), whereas metal ions such as Zn2+, Pb2+, and Hg2+ cause no CHEF effect with DPP. The lack of a CHEF effect for Zn2+ relates to the inability of this small ion to contact all four donor atoms of DPP. The structures of [Cd(DPP)2](ClO4)2 (1), [Pb(DPP)(ClO4)2H2O] (2), and [Hg(DPP)(ClO4)2] (3) are reported. The Cd(II) in 1 is 8-c...

176 citations

Journal ArticleDOI
TL;DR: In this article, the reaction of the dimer [(η5-C5Me5)RhCl(μ2-Cl)]2 with 2 or 4 equiv of the water-soluble phosphine 1,3,5-triaza-7-phosphatricyclo[3.3.1]decane (pta) affords [Rh(∆-C 5Me5)(pta)Cl2] and [Rh

175 citations