Spectroscopic and structural characterization of pascoite

Pascoite mineral having yellow-orange colour of Colorado, USA origin has been characterized by EPR, optical and NIR spectroscopy. The colour dark red-orange to yellow-orange colour of the pascoite indicates that the mineral contain mixed valency of vanadium. The optical spectrum exhibits a number of electronic bands due to presence of VO(II) ions in the mineral. From EPR studies, the parameters of g, A are evaluated and the data confirm that the ion is in distorted octahedron. Optical absorption studies reveal that two sets of VO(II) is in distorted octahedron. The bands in NIR spectra are due to the overtones and combinations of water molecules.

Poly[di-mu-aqua-bis(mu-2-amino-4-nitrobenzoato)dicaesium]

In the structure of title compound [Cs2(C7H5N2O4)2(H2O)2]n the asymmetric unit comprises two independent and different Cs centres, one nine-coordinate, the other seven coordinate, with both having irregular stereochemistry. The CsO9 coordination comprises oxygen donors from three bridging water molecules, one of which is doubly bridging, three from carboxylate groups, and three from nitro groups, of which two are bidentate chelate bridging. The CsO6N coordination comprises the two bridging water molecules, one amine N donor, one carboxyl O donor and four O donors from nitro groups (two from the chelate bridges). The extension of the dimeric unit gives a two-dimensional polymeric structure which is stabilized by both intra- and intermolecular amine N-H...O and water O-H...O hydrogen bonds to carboxyl O acceptors, as well as inter-ring pi-pi interactions [minimum ring centroid separation, 3.4172(15)A].

rac-2-Aminopyridinium cis-2-carboxycyclohexane-1-carboxylate

In the structure of the title compound, C5H7N2+ C8H11O4-, the cis-anions associate through head-to-tail carboxylic acid carboxyl O-H...O hydrogen-bonds [graph set C(7)], forming chains which extend along c and are inter-linked through the carboxyl groups forming cyclic R2/2(8) associations with the pyridinium and an amine H donor of the cation. Further amine...carboxyl N-H...O interactions form enlarged centrosymmetric rings [graph set R4/4(18)] and extensions down b to give a three-dimensional structure.

2,3-Dimethoxy-10-oxostrychnidinium 2-(2,4,6-trinitroanilino)benzoate monohydrate : a 1:1 proton-transfer salt of brucine with o-picraminobenzoic acid

In the structure of the 1:1 proton-transfer compound of brucine with 2-(2,4,6-trinitroanilino)benzoic acid C23H27N2O4+ . C13H7N4O8- . H~2~O, the brucinium cations form the classic undulating ribbon substructures through overlapping head-to-tail interactions while the anions and the three related partial water molecules of solvation (having occupancies of 0.73, 0.17 and 0.10) occupy the interstitial regions of the structure. The cations are linked to the anions directly through N-H...O(carboxyl) hydrogen bonds and indirectly by the three water molecules which form similar conjoint cyclic bridging units [graph set R2/4(8)] through O-H...O(carbonyl) and O(carboxyl) hydrogen bonds, giving a two-dimensional layered structure. Within the anion, intramolecular N-H...O(carboxyl) and N H...O(nitro) hydrogen bonds result in the benzoate and picrate rings being rotated slightly out of coplanarity inter-ring dihedral angle 32.50(14)\%]. This work provides another example of the molecular selectivity of brucine in forming stable crystal structures and also represents the first reported structure of any form of the guest compound 2-(2,4,6-trinitroanilino)benzoic acid.

rac-cis-Cyclohexaane-1,2-dicarboxylic acid-isoquinoline (1/1)

In the structure of the title molecular adduct C8H12O4 . C9H7N, the two species are interlinked through a carboxylic acid-isoquinoline O-H...N hydrogen bond, these molecular pairs then inter-associate through the second acid group of the cis-cyclohexane-1,2-dicarboxylic acids, forming a classic centrosymmetric cyclic head-to-head carboxylic acid--carboxyl O---H...O hydrogen-bonding association [graph set R^2^~2~(8)], giving a zero-dimensional structure.

Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate

In the structure of the title compound, [Mg(H2O)6]2+ 2(C7H5O6S-). 2(H2O), the octahedral complex cations lie on crystallographic inversion centres and are hydrogen-bonded through the coordinated waters to the substituted benzenesulfonate monoanions and the water molecules of solvation, and together with a carboxylic acid O-H...O(sulfonate) association, give a three-dimensional structure.

Fault diagnostics and supervised testing : How fault diagnostic tools can be proactive?

The topic of fault detection and diagnostics (FDD) is studied from the perspective of proactive testing. Unlike most research focus in the diagnosis area in which system outputs are analyzed for diagnosis purposes, in this paper the focus is on the other side of the problem: manipulating system inputs for better diagnosis reasoning. In other words, the question of how diagnostic mechanisms can direct system inputs for better diagnosis analysis is addressed here. It is shown how the problem can be formulated as decision making problem coupled with a Bayesian Network based diagnostic mechanism. The developed mechanism is applied to the problem of supervised testing in HVAC systems.

Overcoming the complexity of diagnostic problems due to sensor network architecture

In fault detection and diagnostics, limitations coming from the sensor network architecture are one of the main challenges in evaluating a system’s health status. Usually the design of the sensor network architecture is not solely based on diagnostic purposes, other factors like controls, financial constraints, and practical limitations are also involved. As a result, it quite common to have one sensor (or one set of sensors) monitoring the behaviour of two or more components. This can significantly extend the complexity of diagnostic problems. In this paper a systematic approach is presented to deal with such complexities. It is shown how the problem can be formulated as a Bayesian network based diagnostic mechanism with latent variables. The developed approach is also applied to the problem of fault diagnosis in HVAC systems, an application area with considerable modeling and measurement constraints.

Effect of external high pressures on the clay mineral sodium montmorillonite intercalated with methylated octadecylammonium bromide surfactants

Raman microprobe spectra of the clay mineral Wyoming SWy-2-sodium montmorillonite intercalated with the surfactants, methyltrioctadecylammonium bromide (TOMA) dimethyldiotadecylammonium bromide (DODMA) and octadecyl-trimethylammonium bromide (ODTMA), have been measured in the CH2 stretching region at external pressures up to ~40 kbar with the aid of a diamond-anvil cell. In the case of the intercalated clays containing TOMA and DODMA, the Raman data afford evidence for gauche to trans conformational changes in the orientation of the CH2 chains in the surfactants with increasing pressure. These conformational changes are reversed completely upon the release of pressure.

[P,P-Di-tert-butyl-N-trimethylsilyl- P-(trimethylsilylamino)phosphineimidato-N,N]bis(pyridine-N)- lithium(I)

In the title compound, [Li(C14H36N2PSi2)(C5H5N)2], the bulky chelating monoanionic P,P-di-tert-butyl-N-trimethylsilyl-P-(trimethylsilylamino)phosphine imidate ligand and two pyridine ligands bind to Li in a pseudo-tetrahedral arrangement with twofold symmetry. The Li-N [phosphine]distance is 2.048 (5) Å, while the LiP distance is 2.520 (6) Å