Louis J. Farrugia

Bio: Louis J. Farrugia is an academic researcher from University of Glasgow. The author has contributed to research in topics: Crystal structure & Charge density. The author has an hindex of 34, co-authored 243 publications receiving 49150 citations. Previous affiliations of Louis J. Farrugia include University of British Columbia & University of Jyväskylä.

Fixing carbon dioxide with copper: crystal structure of [LCu(mu-C2O4)CuL][Ph4B]2 (L = N,N',N"-triallyl-1,4,7-triazacyclononane).

Abstract: Reaction of CuI, 1,4,7-triallyl-triazacyclononane (L), and sodium tetraphenylboron with either CsHCO3 in dry methanol or CO2 in slightly moist methanol results in the formation of the oxalate anion, which is isolated as [LCu(μ-C2O4)CuL][Ph4B]2 (1).

A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions.

Abstract: The experimental (100 K) and theoretical charge densities in the binuclear complexes [Cu2(ap)2(L)2] (ap = 3-aminopropanolate) 1 (L = nitrite), 2 (L = nitrate), and 3 (L = formate) have been examined. These complexes contain the same centrosymmetric alkoxy-bridged motif, where each strongly Jahn−Teller distorted Cu(II) ion is ligated to three O atoms and one N atom in a square-planar arrangement. This primary coordination sphere is augmented by a long contact with the O atom of a pendant L anion from an adjacent molecule in the crystal lattice. Topological analyses of the experimental and theoretical densities according to the quantum theory of atoms in molecules (QTAIM) are in excellent agreement. Consideration of a number of topological indicators including ρ(r), ▽2ρ(r), the delocalization indices δ(A,B), and the integral ∮A∩B ρ(r) of the density over the zero flux surface shared by the two atoms confirms that the Cu−O and Cu−N bonding in the primary coordination sphere has a strong covalent component, b...

Structural Studies on some Iodoantimonate and Iodobismuthate Anions

Abstract: The reaction between BiI3 and two equivalents of dmpu (dmpu = N,N'-dimethylpropylene urea) in thf (tetrahydrofuran) or toluene affords dark red crystals of the complex [Bi(dmpu)(6)][Bi3I12] which was characterised by X-ray crystallography and consists of octahedral [Bi(dmpu)(6)](3+) cations and [Bi3I12](3-) anions both with ($) over bar 3 symmetry. An analogous reaction between SbI3 and dmpu afforded orange crystals of what is probably a hydrolysis product, [C5NH6](2)[H(dmpU)(2)] [Sb2I9], which was also characterised by X-ray crystallography and contains a face-shared biocathedral [Sb2I9](3-) anion with two pyridinium cations and a hydrogen bonded [H(dmpu)(2)](+) cation. [CH2 = C(C6H4-4-NO2)CH(2)NMe(3)]I and one equivalent of SbI3 afforded the orange crystalline complex [CH2=C(C6H4-4-NO2)CH(2)NMe(3)](3)[Sb2I9] an X-ray crystallographic study of which revealed a face-shared bioctahedral [Sb2I9](3-) anion similar to that present in [C5NH6](2)[H(dmpu)(2)][Sb2I9]. Four equivalents of BiI3 and [CH2 = C(C6H4-4-NO2)CH(2)NMe(3)]I afforded the complex [CH2 = C(C6H4-4-NO2)CH(2)NMe(3)](3)[Bi3I12], the [Bi3I12](3-) anion being essentially identical to that encountered in [Bi(dmpu)(6)][Bi3I12]. [CH3(CH2)(2)COS(CH2)(2)NMe(3)]I and four equivalents of SbI3 yielded orange crystals of the complex [CH3(CH2)(2)COS(CH2)(2)NMe(3)](4)[Sb8I28] which was also characterised by X-ray crystallography and shown to contain a new structural type of [E(8)X(28)](4-) anion (E = As, Sb, Bi; X = halide).

Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole

Abstract: High resolution X-ray diffraction data on forms I–IV of sulfathiazole and neutron diffraction data on forms II–IV have been collected at 100 K and analyzed using the Atoms in Molecules topological approach. The molecular thermal motion as judged by the anisotropic displacement parameters (adp’s) is very similar in all four forms. The adp of the thiazole sulfur atom had the greatest amplitude perpendicular to the five-membered ring, and analysis of the temperature dependence of the adps indicates that this is due to genuine thermal motion rather than a concealed disorder. A minor disorder (∼1–2%) is evident for forms I and II, but a statistical analysis reveals no deleterious effect on the derived multipole populations. The topological analysis reveals an intramolecular S–O···S interaction, which is consistently present in all experimental topologies. Analysis of the gas-phase conformation of the molecule indicates two low-energy theoretical conformers, one of which possesses the same intramolecular S–O···S interaction observed in the experimental studies and the other an S–O···H–N intermolecular interaction. These two interactions appear responsible for “locking” the molecular conformation. The lattice energies of the various polymorphs computed from the experimental multipole populations are highly dependent on the exact refinement model. They are similar in magnitude to theoretically derived lattice energies, but the relatively high estimated errors mean that this method is insufficiently accurate to allow a definitive stability order for the sulfathiazole polymorphs at 0 K to be determined.

WinGX suite for small-molecule single-crystal crystallography

Abstract: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant 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. Cryst. (1985). 18, 189± 190] and on the World Wide Web at http://www.iucr. org/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.

Phd by thesis

Abstract: Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

WinGX and ORTEP for Windows: an update

Abstract: The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and metric analysis of molecular geometry and crystal packing, to final report preparation in the form of a CIF. It includes several well known pieces of software and provides a repository for programs when the original authors no longer wish to, or are unable to, maintain them. It also provides menu items to execute external software, such as the SIR and SHELX suites of programs. The program ORTEP for Windows provides a graphical user interface (GUI) for the classic ORTEP program, which is the original software for the illustration of anisotropic displacement ellipsoids. The GUI code provides input capabilities for a wide variety of file formats, and extra functionality such as geometry calculations and ray-traced outputs. The programs WinGX and ORTEP for Windows have been distributed over the internet for about 15 years, and this article describes some of the more modern features of the programs.