Unusual hydrate stabilization in the two-dimensional layered structure of quinacrinium bis(2-carboxy-4,5-dichlorobenzoate) tetrahydrate, a proton-transfer compound of the drug quinacrine

The crystal structure of the hydrated proton-transfer compound of the drug quinacrine [rac-N'-(6-chloro-2-methoxyacridin-9-yl)-N,N-diethylpentane-1,4-diamine] with 4,5-dichlorophthalic acid, C23H32ClN3O2+ . 2(C8H3Cl2O4-).4H2O (I), has been determined at 200 K. The four labile water molecules of solvation form discrete ...O--H...O--H... hydrogen-bonded chains parallel to the quinacrine side chain, the two N--H groups of which act as hydrogen-bond donors for two of the water acceptor molecules. The other water molecules, as well as the acridinium H atom, also form hydrogen bonds with the two anion species and extend the structure into two-dimensional sheets. Between these sheets there are also weak cation--anion and anion--anion pi-pi aromatic ring interactions. This structure represents only the third example of a simple quinacrine derivative for which structural data are available but differs from the other two in that it is unstable in the X-ray beam due to efflorescence, probably associated with the destruction of the unusual four-membered water chain structures.

Clypeotheca, a new skeletal structure in scleractinian corals : a potential stress indicator

Physiological responses to environmental stress are increasingly well studied in scleractinian corals. This work reports a new stress-related skeletal structure we term clypeotheca. Clypeotheca was observed in several livecollected common reef-building coral genera and a two to three kya subfossil specimen from Heron Reef, Great Barrier Reef and consists of an epitheca-like skeletal wall that seals over the surface of parts of the corallum in areas of stress or damage. It appears to form from a coordinated process wherein neighboring polyps and adjoining coenosarc seal themselves off from the surrounding environment as they contract and die. Clypeotheca forms from inward skeletal centripetal growth at the edges of corallites and by the merging of flange-like outgrowths that surround individual spines over the surface of the coenosteum. Microstructurally, the merged flanges are similar to upsidedown dissepiments and true epitheca. Clypeotheca is interpreted primarily as a response to stress that may help protect the colony from invasion of unhealthy tissues by parasites or disease by retracting tissues in areas that have become unhealthy for the polyps. Identification of skeletal responses of corals to environmental stress may enable the frequency of certain types of environmental stress to be documented in past environments. Such data may be important for understanding the nature of reef dynamics through intervals of climate change and for monitoring the effects of possible anthropogenic stress in modern coral reef habitats.

Using information criteria to select the correct variance–covariance structure for longitudinal data in ecology

1. Ecological data sets often use clustered measurements or use repeated sampling in a longitudinal design. Choosing the correct covariance structure is an important step in the analysis of such data, as the covariance describes the degree of similarity among the repeated observations. 2. Three methods for choosing the covariance are: the Akaike information criterion (AIC), the quasi-information criterion (QIC), and the deviance information criterion (DIC). We compared the methods using a simulation study and using a data set that explored effects of forest fragmentation on avian species richness over 15 years. 3. The overall success was 80.6% for the AIC, 29.4% for the QIC and 81.6% for the DIC. For the forest fragmentation study the AIC and DIC selected the unstructured covariance, whereas the QIC selected the simpler autoregressive covariance. Graphical diagnostics suggested that the unstructured covariance was probably correct. 4. We recommend using DIC for selecting the correct covariance structure.

XCFS - a novel approach for clustering XML documents using both the structure and the content

XML document clustering is essential for many document handling applications such as information storage, retrieval, integration and transformation. An XML clustering algorithm should process both the structural and the content information of XML documents in order to improve the accuracy and meaning of the clustering solution. However, the inclusion of both kinds of information in the clustering process results in a huge overhead for the underlying clustering algorithm because of the high dimensionality of the data. This paper introduces a novel approach that first determines the structural similarity in the form of frequent subtrees and then uses these frequent subtrees to represent the constrained content of the XML documents in order to determine the content similarity. The proposed method reduces the high dimensionality of input data by using only the structure-constrained content. The empirical analysis reveals that the proposed method can effectively cluster even very large XML datasets and outperform other existing methods.

Content, structure and orientations of the practice-led exegesis

The emergent field of practice-led research is a unique research paradigm that situates creative practice as both a driver and outcome of the research process. The exegesis that accompanies the creative practice in higher research degrees remains open to experimentation and discussion around what content should be included, how it should be structured, and its orientations. This paper contributes to this discussion by reporting on a content analysis of a large, local sample of exegeses. We have observed a broad pattern in contents and structure within this sample. Besides the introduction and conclusion, it has three main parts: situating concepts (conceptual definitions and theories), practical contexts (precedents in related practices), and new creations (the creative process, the artifacts produced and their value as research). This model appears to combine earlier approaches to the exegesis, which oscillated between academic objectivity in providing a context for the practice and personal reflection or commentary upon the creative practice. We argue that this hybrid or connective model assumes both orientations and so allows the researcher to effectively frame the practice as a research contribution to a wider field while doing justice to its invested poetics.

Eco-structure data forms : classification of data analysis using perceived design affordances for musical outcomes

This paper explores a method of comparative analysis and classification of data through perceived design affordances. Included is discussion about the musical potential of data forms that are derived through eco-structural analysis of musical features inherent in audio recordings of natural sounds. A system of classification of these forms is proposed based on their structural contours. The classifications include four primitive types; steady, iterative, unstable and impulse. The classification extends previous taxonomies used to describe the gestural morphology of sound. The methods presented are used to provide compositional support for eco-structuralism.

The structure of selected magnesium carbonate minerals : a near infrared and mid-infrared spectroscopic study

The approach to remove green house gases by pumping liquid CO2 several kilometres below the ground implies that many carbonate containing minerals will be formed. Among these minerals the formation of dypingite and artinite are possible; thus necessitating a study of such minerals. Two carbonate bearing minerals dypingite and artinite with a hydrotalcite related formulae have been characterised by a combination of infrared and near-infrared spectroscopy. The infrared spectra of both minerals are characterised by OH and water stretching vibrations. Both the first and second fundamental overtones of these bands are observed in the NIR spectra in the 7030 to 7235 cm-1 and 10490 to 10570 cm-1. Intense (CO3)2- symmetric and antisymmetric stretching vibrations confirm the distortion of the carbonate anion. The position of the water bending vibration indicates water is strongly hydrogen bonded to the carbonate anion in the mineral structure. Split NIR bands at around 8675 and 11100 cm-1 indicates that some replacement of magnesium ions by ferrous ions in the mineral structure has occurred.

Smectite flocculation structure modified by AI13 macromolecules; as revealed by the Transmission X-ray Microscopy (TXM)

The aggregate structure which occurs in aqueous smectitic suspensions is responsible for poor water clarification, difficulties in sludge dewatering and the unusual rheological behaviour of smectite rich soils. These macroscopic properties are dictated by the 3-D structural arrangement of smectite finest fraction within flocculated aggregates. Here, we report results from a relatively new technique, Transmission X-ray Microscopy (TXM), which makes it possible to investigate the internal structure and 3-D tomographic reconstruction of the smectite clay aggregates modified by Al13 keggin macro-molecule [Al13(O)4(OH)24(H2O)12 ]7+. Three different treatment methods were shown resulted in three different micro-structural environments of the resulting flocculation.