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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.


Papers
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Journal ArticleDOI
TL;DR: The evidence strongly implicates the multipole model as the source of these spurious features and suggests that great caution should be applied in the interpretation of bond paths where the values of ρ(r(b)) and ∇(2)ρ( r(b))) are very low.
Abstract: In a recent publication in this journal, an experimental charge density analysis on the triruthenium cluster Ru3(CO)12 showed unusual C...C bond paths linking the axial carbonyl ligands [Gervasio, G.; Marabello, D.; Bianchi, R.; Forni, A. J. Phys. Chem. A2010, 114, 9368, hereafter GMBF]. These were also observed in one theoretical DFT calculation, and are associated with very low values of ρ(rb) and ∇2ρ(rb). Our independent experimental charge density analysis on Ru3(CO)12 is entirely consistent with GMBF and confirms the presence of these apparent weak interactions in the multipole model density. However, we conclusively demonstrate that these unusual C...C bond paths between the axial carbonyl ligands are in fact artifacts arising from the Hansen-Coppens multipole model, which is used to analyze the experimental data. Numerous relativistic and nonrelativistic gas-phase DFT calculations, using very extensive basis sets and with corrections for dispersion effects, uniformly fail to reproduce these intramo...

23 citations

Journal ArticleDOI
TL;DR: In this article, the coordination complex [Ni(en)3]2+(NO{}_{3}^{- })2 (en = 1,2-diaminoethane) undergoes a sharp reversible displacive phase transition at ∼109 K, changing space group from P6322 above the transition temperature to P6522 below.
Abstract: The coordination complex [Ni(en)3]2+(NO{}_{3}^{- })2 (en = 1,2-diaminoethane) undergoes a sharp reversible displacive phase transition at ∼109 K, changing space group from P6322 above the transition temperature to P6522 below. The phase change is accompanied by a tripling of the c axis on cooling, resulting in an easy detection of the transition in images from area-detector diffractometers. The transition has been followed using a Nonius KappaCCD and a Bruker SMART APEX CCD. Data sets were collected over the temperature range 100–113 K and integrated using the low-temperature orientation matrix. Reflections with l ≠ 3n show a smooth and rapid decrease in intensity to zero on warming from 106.5 to 111 K. The results are reproducible to within ±2 K in two laboratories and suggest that this compound may be useful as a liquid-nitrogen cryo-calibrant for diffraction instruments equipped with area detectors.

22 citations

Journal ArticleDOI
TL;DR: In this article, an X-ray crystallographic study revealed a six-coordinate complex with a geometry close to that of a regular octahedron with the three thiolates and three thiourea ligands both having fac configurations, and the reaction between 1 and either OPPh3, hmpa (hexamethylphosphoramide) or dmpu (N,N′-dimethylpropyleneurea) afforded the bis(ligand) complexes [Bi(SC6F5)3(OPPh3)2]·
Abstract: The reaction between Bi(SC6F5)31 and SPPh3 afforded crystals of [Bi(SC6F5)3(SPPh3)]5 which was characterised by X-ray crystallography. Complex 5 contains a bismuth centre bonded to three SC6F5 groups and the sulfur atom of a SPPh3 ligand such that the co-ordination geometry is disphenoidal with the SPPh3 ligand trans to one thiolate group. An additional intermolecular interaction is also present due to a weakly bridging thiolate sulfur which results in a centrosymmetric dimer with each bismuth centre having square-based pyramidal five-co-ordination. A similar structure was observed for the anion in the ionic complex [K(18-crown-6)][Bi(SC6F5)3(NCS)]6(18-crown-6 = 1,4,7,10,13,16-hexaoxacyclooctadecane) derived from the reaction between 1 and [K(18-crown-6)]SCN. The anion [Bi(SC6F5)3(NCS)]– has a disphenoidal geometry with an axial thiolate and N-bonded thiocyanate ligand which also bridges between two centrosymmetrically related bismuth centres giving a structure similar to 5. The reaction between 1 and either OPPh3, hmpa (hexamethylphosphoramide) or dmpu (N,N′-dimethylpropyleneurea) afforded the bis(ligand) complexes [Bi(SC6F5)3(OPPh3)2]·CH2Cl28, [Bi(SC6F5)3(hmpa)2]9 and [Bi(SC6F5)3(dmpu)2]10 respectively all of which were characterised by X-ray crystallography. The structures of 8–10 are all similar in being monomeric and having a five-co-ordinate, square-based pyramidal geometry around the bismuth centre with one thiolate in the apical site and the two ligands in a cis configuration in the basal plane each trans to a basal thiolate. The reaction between 1 and N,N′-dimethylthiourea, SC(NHMe)2′ afforded the tris(ligand) complex [Bi(SC6F5)3{SC(NHMe)2}3]11. An X-ray crystallographic study revealed a six-co-ordinate complex with a geometry close to that of a regular octahedron with the three thiolates and three thiourea ligands both having fac configurations. The structures are discussed in terms of the SC6F5 group having properties analogous to chloride, and hence being a pseudohalide, and also in terms of ligand co-ordination occuring through the thiolate Bi–S σ* orbitals.

22 citations

Journal ArticleDOI
TL;DR: In this article, the reaction between InCl3 and one equivalent of K[Co(CO)3(PPh3)] affords the complex [InCl2(PCP3{Co(Co)4}] (8), which

22 citations

Journal ArticleDOI
TL;DR: In this article, the reaction between TeCl 4 and two equivalents of OPPh 3 affords crystals of the coordination complex [TeCl 4 (OPPh 3 ) 2 ], which has been characterized by X-ray crystallography.

22 citations


Cited by
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TL;DR: 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.
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.

18,151 citations

Journal ArticleDOI
01 Apr 1988-Nature
TL;DR: In this paper, a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) is presented.
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

9,929 citations

Journal ArticleDOI
TL;DR: 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.
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.

9,479 citations

Journal ArticleDOI
10 Mar 1970

8,159 citations

Journal ArticleDOI
TL;DR: This review covers the literature published in 2014 for marine natural products, with 1116 citations referring to compounds isolated from marine microorganisms and phytoplankton, green, brown and red algae, sponges, cnidarians, bryozoans, molluscs, tunicates, echinoderms, mangroves and other intertidal plants and microorganisms.

4,649 citations