1,724,241 research outputs found
From e-Science to Publication@Source
No full textSelf Archiving is not yet a popular route in Chemistry. However the Comb-e-Chem e-Science programme is showing the importance of collecting and maintaining a full digitally available record of the research from laboratory through analysis to published document using the Grid. This highlights the importance of self archiving not only published documents but the data that lies behind these documents
Hursthouse, J W, 416215
No full textThis record was harvested from a previous catalogue system and will be withdrawn in 2025. Information in this record may be superseded or incomplete. Visit this record in UMA's new catalogue at: https://archives.library.unimelb.edu.au/nodes/view/394122Surname: HURSTHOUSE. Given Name(s) or Initials: J W. Military Service Number or Last Known Location: 416215. Missing, Wounded and Prisoner of War Enquiry Card Index Number: 57328.216891
Item: [2016.0049.26415] "Hursthouse, J W, 416215
Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures
No full textOne hundred 4,4'-disubstituted benzenesulfonamidobenzenes, X-C6H5-SO2-NH-C6H5-Y, where X, Y = NO2, CN, CF3, I, Br, Cl, F, H, Me, OMe, have been synthesized and their crystal structures determined. The resulting set of 133 structures, which includes polymorphic forms, is used to make a comparative study of the molecular packing and the nature of the intermolecular interactions, including the formation of hydrogen-bonding motifs and the influence of the two substituents X and Y on these features. Nine distinct supramolecular connectivity motifs of hydrogen bonding are encountered. There are 74% of all the structures investigated which exhibit one of two motifs based on N-HO=S interactions, a dimer or a chain. There are three other, infrequent motifs, also employing N-HO=S links, which exhibit more complexity. Four different chain motifs result from either N-HO=N, N-HCN or N-HOMe interactions, arising from the presence of a nitro (position Y), nitrile (X or Y) or methoxy (Y) substituent. The program XPac [Gelbrich & Hursthouse (2005). CrystEngComm, 7, 324-336] was used to systematically analyse the packing relationships between crystal structures. Similar discrete (zero-dimensional) and extended (one-dimensional and two-dimensional) structure components, as well as cases of isostructurality were identified. A hierarchy for the classification of the 56 distinct structure types of this set is presented. The most common type, a series of 22 isostructures containing the simple centrosymmetric N-HO=S-bonded dimer, is discussed in detail
Structure and magnetism of new hybrid cobalt hydroxide materials built from decorated brucite layers
No full textThe structure, synthesis and magnetic properties of three new complex cobalt hydroxyl oxalates are presented, showing a modification of the 2-D double layer hydroxide structure. Co12(OH)18(ox)3(pip) [ox = oxalate, C2O42?; pip = piperazine, C4N2H10] (1), is essentially built from brucite-like layers with a one ninth depletion of the octahedral sites and a preservation of a trigonal crystallographic symmetry. ACo28(OH)43(ox)6Br2(H2O)2 [A = Na (2), K (3)] are similarly composed of a brucite-like layer with three nineteenths depletion of octahedral sites, again preserving a trigonal symmetry. Both 2 and 3 show a small degree of structural disorder within the framework. All of these compounds have alternating layers of a mineral-like metal hydroxide structure and a metal oxalate coordination network, with the depletion in the hydroxyl layers being templated by the coordination network. Magnetic studies of 1 reveal a metamagnetic character, with the onset of an antiferromagnetic phase below Tc = 23.5 K (H = 0 G), and a first order antiferromagnet to metamagnet transition at Hc = 500–1000 G (T = 20–6 K). Compound 3 shows a more conventional ferrimagnetic ordering below 33(±1) K with a small coercive field of 107(±5) G at 10 K.<br/
Eight isostructural 4,4'-disubstituted N-phenylbenzenesulfonamides
No full textThe isostructural crystals of 4-cyano-N-(4-methoxyphenyl)benzenesulfonamide, C14H12N2O3S, (I), N-(4-methoxyphenyl)-4-(trifluoromethyl) benzenesulfonamide, C14H12F3NO3S, (II), 4-iodo-N-(4-methoxyphenyl) benzenesulfonamide, C13H12INO3S, (III), 4-bromo-N-(4-methoxyphenyl) benzenesulfonamide, C13H12BrNO3S, (IV), 4-chloro-N-(4-methoxyphenyl) benzenesulfonamide, C13H12ClNO3S, (V), 4-fluoro-N-(4-methoxyphenyl) benzenesulfonamide, C13H12FNO3S, (VI), N-(4-chlorophenyl)-4-methoxybenzenesulfonamide, C13H12ClNO3S, (VII), and 4-cyano-N-phenylbenzenesulfonamide, C13H10N2O2S, (VIII), contain infinite chains composed of N-H ··· O(sulfonyl) hydrogen-bonded molecules. The crystal structures of (I)-(VIII) have been compared using the XPac software and quantitative descriptors of isostructurality were generated [Gelbrich, Threlfall & Hursthouse (2012). Cryst-EngComm, 14, 5454-5464]. Certain isostructural relationships in this series involve molecules with substantially different spatial demands, e. g. (VI) and (VIII) are related by the simultaneous interchange of F -> CN on the benzenesulfonamide ring and OMe -> H on the N-phenyl ring, which indicates that the geometry of the three-dimensional crystal-packing mode of (I)-(VIII) is unusually adaptable to different molecular shapes
The CrystalGrid Collaboratory Foundation Workshop, Southampton, 13-17 September, 2004: a selection of presentations
No full textThe objective of the workshop was to discuss and plan the establishment of a global collaboratory for the development and application of eScience concepts and technology to the field of chemical crystallography and dependent or related subjects. The lead roles are taken by the UK National Crystallography Service (Southampton, UK), Indiana University Molecular Structure Center (Bloomington, IN, USA) and the Australian Molecular & Materials Structure Network (Sydney, Australia).A five day schedule of talks and discussions drew on work and experiences from numerous and varied groups:Monday 13th, Tuesday 14th September.Topics:- Grid Infrastructure, Grid Services – Software and Hardware; Security, Licence Keys, Automation etc.Monday AM.1. Introduction and Welcome. (Mike Hursthouse, Soton).2. Setting the Scene (just brief introductory outlines) The Comb-e-Chem Project. (Jeremy Frey, Soton) Crystallography: it’s all about the data. (John Huffman, Indiana)
An overview of why and how the various past and present informatics projects in the Indiana University Molecular Structure Center have developed.The e-HTPX Project. (Dave Meredith, Daresbury Lab.)
Monday PM.3. RealisationsThe NCS Service – basic approaches. (Ken Meacham & Steve Taylor, IT-Innovation) The Semantic Grid. (Dave DeRoure, Soton ECS) Making instruments first-class members of the Grid. (Ken Chiu, Indiana).
A discussion of the progress and goals of the Common Instrument Middleware Initiative (CIMA) project.
TuesdayContinuation and further development of Monday topics.ECSES and NCS Service demos (if not presented Monday). (Ken Meacham, IT-Innovation)A distributed architecture for crystallography data, metadata, and applications. (John Bollinger, Indiana)
A discussion of the purpose and design of the Reciprocal Net software suite.
Wednesday 15 September.Data Aspects DayThe e-Lab concept – The Smart Tea Exemplar. (Gareth Hughes, ECS Soton) The Crystallographic e-Lab – requirements and realisation. (Mike Hursthouse, Soton) Crystallographic Metadata. (Simon Coles, Soton)Data and metadata in the Reciprocal Net. (John Bollinger, Indiana)
A few words about how the Reciprocal Net software currently classifies information into data and metadata, and about the role of each category in the Reciprocal Net system.Information management in a crystallography laboratory. (John Huffman, Indiana)
How the Reciprocal Net site software is useful for tracking the information required for efficiently managing a crystallography laboratory.SRB services. (Peter Berrisford, RAL Data management group)The Atlas Datastore: Data archival and retrieval. (David Corney – Atlas Datastore)Data storage and archiving (John Huffman, Indiana)
A brief discussion of the data archiving strategy planned for the SCrAPS and related projects, to be enabled via the CIMA project.Other speakers may contribute – to be decided on the fly.
Thursday 16 September.Topics: Dissemination of Results. Harvesting and AggregationThursday AM. Disseminating crystallography results the Indiana way. (John Bollinger / John Huffman, Indiana)
A presentation of the data dissemination aspects of the Reciprocal Net software, including interactive structure visualization, data tables, and automated graphics generation. Also a few words about exposing metadata via Open Archives Initiative protocols.eCrystallographyDataReports and the eBank project. (Simon Coles, Soton)The Chemical Database Service. (R. McMeeking, CDS)Publishing and the IUCr. (Peter Strickland, Brian McMahon, IUCr)Publishing and the CCDC. (Owen Johnson, CCDC)Thursday PM. Use/reuse of data. Data Base Aspects. CIF2CML. Data and software sharing in molecular science. (Peter Murray-Rust, Unilever Centre, Cambridge)Design of a GRID enabled database system to facilitate reuse, provenance tracking and automated processing of chemical information. (Rob Gledhill, Soton and Comb-e-Chem)Other speakers may be added.
Friday 17 SeptemberFriday AM. Data mining, pattern searching, structure descriptorsManagement of data in the PDB (John Westbrook, Rutgers, US)The XPAC program – Quantification of Solid State Structure Similarity. (Thomas Gelbrich, Soton)Development of a Ligand Knowledge Base. (Natalie Fey, Bristol)Development of Molecular Geometry Knowledge Bases from the Cambridge Structural Database. (Steph Harris, Bristol)DiscussionsWrap-up. Future pathways, prospects, recommendations
Natural history specimens collected and/or identified and deposited.
No full textNatural history specimen data collected and/or identified by Harold Franklin Hursthouse, http://www.wikidata.org/entity/Q102411130. Claims or attributions were made on Bionomia, https://bionomia.net using specimen data from the Global Biodiversity Information Facility, https://gbif.org.http://www.wikidata.org/entity/Q10241113
Comb-E-chem: grid-enabled chemical crystallography and a new opportunity for structural chemistry
No full textCrystalline adducts of some substituted salicylic acids with 4-aminopyridine, including hydrates and solvates: contact and separated ionic complexes with diverse supramolecular synthons
No full textCo-crystallizations of some 3, 5 and 6 mono-substituted salicylic acids with 4-aminopyridine, using a variety of solvents, have yielded a number of new complex solid forms, mainly with the 5-halide-substituted acid, including some hydrates and solvates. In all cases, proton transfer occurs from the carboxyl group of the acid to the pyridine nitrogen of the base, with the COO?H+NPy synthon being found in 12/14 cases. The prime exception is 4-aminopyridinium:5-aminosalicylate:pyridine solvate, where the carboxylate group forms a 2-point synthon with one hydrogen of the 4-amino group on the aminopyridinium supplemented by a C–HO interaction involving an ortho hydrogen. This synthon is also found as one component of a disordered structure of the 4-aminopyridinium:5-chlorosalicylate. The other component adopts the normal pyridiniumcarboxylate synthon. The adoption of 2-point or 1-point synthons, and the geometry of the former, is influenced by the presence of other hydrogen-bonding interactions involving hydrate water molecules or the amine of the 4-aminopyridinium group. A detailed packing analysis shows a number of similarities, partly linked to the synthon geometries. The structures generally fall into two groups, one derived from a simple zero-dimensional pyridinium–carboxylate monomer construct, the other from a zero-dimensional pyridinium–carboxylate centrosymmetric dimer construct. The former group contains most of the hydrates and the latter all of the 5-halide and methyl anhydrates, plus the 5-I pyridine solvate. The diversity of structures found confirm the frequent unpredictability in the structures adopted by products of co-crystallizations when ionic forms are produced
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