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Body composition is highly modifiable through exercise and may be changed by the physical stress of soccer training and competition. Especially body water as a constituent of body composition is assumed to be subjected to changes. It is speculated that during the most important soccer championship the combination of heat and the strenuous competitive program could lead to the development of a chronic state of hypohydration. However, no one tested this hypothesis. Therefore, the purpose of present work was to investigate the impact of the European Soccer Championship 2008 on players' body composition.Participants were 14 players of one team, split into Starters (N.=7) and Non-Starters (N.=7). Starters participated in the games, while Non-Starters served as substitutes, with marginal playing times. Body composition was examined by bioelectrical impedance analysis before the championship and 36 hours after the first and second game.After the first game, Starters and Non-Starters showed decreased extra-cellular mass (-3.3% and -5.5%) and body cell mass (-4.1% and -6.1%) compared to prechampionship measurements. The impedance vector graph showed a significant lengthening in both groups (Starters T²=30.5, P=0.000; Non Starters T²=39.0, P=0.000). After the second game, extra-cellular mass (-3.4%) and body weight (-1.1%) decreased in Starters only. ANOVA revealed a significant difference in extra-cellular mass between Starters and Non-Starters (P=0.027). The impedance vector graph was lengthened in the Starters only (T²=17.5, P=0.000). The distance covered during the games was correlated to the percent drop in extra-cellular mass between the end of games 1 and 2 (r=-0.602; P=0.023).Players competing in the European championship games experienced a decrease in extra-cellular mass and body weight. The impedance vector graph showed a lengthening, indicating fluid loss. Therefore, proper hydration of players requires diligent attention.

Pb2CoWO6 in its incommensurate phase (230 less than or equal to T less than or equal to 300 K) invariably exhibits orientational domains. Such a polydomain state has been investigated by means of X-ray diffraction at 283 K. Assuming the modulation to be one-dimensional, we have identified the orientations of four domains. In view of the pseudosymmetry of this phase, many refinements of a purely displacive modulation had to be performed in order to establish the best suited unit cell and superspace group. Two major categories of candidates have arisen from this approach. (i) In a centered monoclinic or triclinic cell, there were clear indications of disorder in the structure, but owing to numerical instabilities, it was very difficult to decide whether this phenomenon was due to an occupational modulation or to a more complex domain structure (overlapping satellites, presence of antiphase domain boundaries etc.). (ii) In a primitive monoclinic cell model, a purely displacive modulation was conclusive. In each category, the major feature is an antiparallel shift of the Pb atoms. The main component of this shift involves a rotation and/or deformation of the oxygen octahedra. The structure of Pb2CoWO6 may be described to a good approximation as displacively modulated, but occupational modulation and coherent domains will also have to be added to the model in order to reach an even more satisfactory picture of this elusive phase. [References: 19]

Hexafluoro-2-butyne, CF(3)Cequivalent toCCF(3), reacts with the triangulo-clusters [Pt-3 (mu-CO)(3)(PR3)(3)] to give the diplatinum(o) compounds [Pt-2(CO)(2)(PR3)(2)(mu-eta(2):eta(2)-CF(3)Cequivalent toCCF(3))] {PR3=PPh3 (1), PBzPh(2) (2), PCy3 (3), (PPr3)-Pr-i (4)}. Spectroscopic properties are reported which are in accord with the molecular structures for 1 and 3, both having the acetylenic C-C axis perpendicular to the Pt-Pt axis, bridging two [Pt(CO)(PR3)] fragments in a mu-eta(2):eta(2) fashion. A large excess of hexafluorobutyne slowly converts 1 and 2 to the diplatinum(II) complexes [Pt-2(CO)(2)(PR3)(2) (mu-eta(1):eta(1)-CF(3)Cequivalent toCCF(3))(2)]{PR3=PPh3 (5), PBzPh(2) (6)}, having two planar hexflauorobutyne bridges. This stereochemistry has been established by NMR and IR spectra, and confirmed by single-crystal X-ray diffraction.

Two triphenyltin(IV) adducts of difunctional ligands, N-(n-pyridinyl) diphenylphosphinic amide (n = 2 and 4), have been synthesized and characterized by H-1, P-31, Sn-119 NMR and IR spectroscopy. The spectroscopic properties of the complexes were compared with those of corresponding ligands. The crystal structures of the complexes were determined by X-ray crystallography, which reveals a trigonal bipyramidal geometry surrounding the tin(IV). Both of the ligands function in an ambidentate mode, ligating through either the O or N atom. The experimental and theoretical (DFT) studies show that the Sn(IV) interacts more strongly with the N-pyridine atom than the P=O functional group. Furthermore, DFT calculations, at the B3LYP level, have been carried out to determine the deeper reasons for the adopted bonding mode in the complexes. The influence of the ligand structure on the coordination behaviour and the contribution of hydrogen bonding to the stability of the resulting complexes were elucidated. The results indicate that the intermolecular hydrogen bonds have an important role in the molecular structures and supramolecular associations of the organotin(IV) compounds.

The aim of this study was to investigate the relationship between SP-D and KL-6 serum concentrations and the extent of interstitial lung involvement, as measured by a quantitative HRCT score and the functional impairment, in patients with systemic sclerosis (SSc). Moreover we analysed the association between these lung-specific biomarkers and skin involvement, anti-Scl-70 antibody titres and an index of disease activity.Serum SP-D, KL-6 and anti-Scl-70 concentrations were determined by ELISA in 25 SSc patients. Disease activity and lung function parameters were assessed, and the extent of ILD was measured by a HRCT score.SP-D and KL-6 concentrations were higher in patients with SSc and lung fibrosis than in healthy controls. KL-6 correlated positively with the HRCT-fibrosis score (r=0.68, p0.001), SP-D showed a weaker correlation (r=0.44, p=0.025). Increased KL-6 concentrations were associated with decreased DLCO and decreased FVC in SSc patients, SP-D showed no association. Furthermore KL-6, but not SP-D, showed a strong association with skin involvement as expressed by the modified Rodnan skin score (r=0.71, p0.0001) and a disease activity index (r=0.73, p0.0001).KL-6 is more strongly associated than SP-D with the HRCT-fibrosis score, and, different from SP-D, it correlates with skin involvement and disease activity. We suggest that KL-6 may be a useful biomarker in the assessment of scleroderma patients.

The products of hetero-Diels-Alder reactions (sultines) and cheletropic addition reactions (sulfolenes) between 1,3-dienes and sulfur dioxide can be distinguished by their O-17 NMR shifts. Experimental data have been collected for derivatives of 3,6-dihydro-1,2-oxathiin-2-oxide and of 2,5-dihydrothiophene-1,1-dioxide. This data was then compared with that calculated by the gauge independent atomic orbital (GIAO) method at the HF/6-31 + G(d,p) and HF/6-311 + G(3df, 2p) levels of theory with geometries optimized by MP2/6-31G(d) calculations. GIAO-MBPT(2) calculations were also performed with the 6-31 + G(d,p) basis set. The adduct between (E)-1-methoxybutadiene and SO2 is sulfolene 3, the ozonolysis of which in SO2 followed by work-up with ethanol provided (2RS,1SR,6SR)-(31), (2RS,3RS,6SR)-(32), and (2RS,3RS, 6RS)-2,6-diethoxy-3-methoxy-1,4-oxathiane-4,4-dioxide (33). Single-crystal X-ray diffraction studies are reported for 32 and 33. Ozonolysis of the hetero-Diels-Alder adduct of SO2 with 1,3-dimethylidenecyclohexane produced 4,9-dioxo-1,2-oxathiacyclodecane-2-oxide (34), the first member of a new class of sulfur heterocycles.

[Rh-4 (CO)(6) (mu-Me2PCH2PMe2)(3)], the first example of a hexasubstituted derivative of Rh-4(CO)(12), has a ground state geometry in the solid state and in solution of C-s symmetry with four edge-bridging carbonyls and with each diphosphine ligand bridging one edge of the same Rh-3 face. The result is an imbalance of the formal electron count at two rhodium atoms. As observed by C-13- and P-31-NMR, the mobility of the ligands is restricted to one mu-CO eta-CO site exchange which astonishingly does not average dynamically the electron count on all four metal atoms.

The reactions of [Fe2(CO)9] with 2-exo,3-exo-bis(chloromethyl)-5,6-di(methylidene)-7-oxabicyclo[2.2.1]hep tane (5) and with 5,6-di(methylidene)-7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dimethyl bis(methanesulfonate) (6) afforded, together with the corresponding [exo-Fe(CO)3(1,3-diene)] complexes 7 and 8, the products of dimerization in the form of stable [Fe(CO)2{1,2,3-eta:6,7,8-eta)-octa-2,6-diene-1,8-diyl}] complexes 9 and 10, respectively, with high stereoselectivity. The structure of 10 was established by means of single-crystal X-ray diffraction.

The incommensurate structure of gamma-bis(n-propyl-ammonium) tetrachloromanganate(II) (gamma-PAMC) at 365 K has been determined in the superspace group Abma(alpha01)000. Main reflections and satellites up to second order have been included. Besides the harmonic model, anharmonic displacive and Debye-Waller factor modulations have been investigated. Anharmonicities of the displacive modulation functions are negligible. Global phason-correction terms significantly improve the agreement of the second-order satellites. Within the resolution of the experiment, the atomic amplitudon/phason correction converges to the expected theoretical values for the Mn and Cl atoms. The final agreement factors for a phason-corrected displacive harmonic modulation are R(all) = 0.052 (1056 reflections) [R(main) = 0.046 (369 reflections), R(1st order) = 0.057 (627 reflections), R(2nd order) = 0.137 (60 reflections)]. [References: 29]

Some triphenyltin(IV) adducts with a family of diphosphoryl ligands, RR'P(O)-X-P(O)RR' (R = OPh, Ph, R' = R, An (aniline)) and X = 1,4-OC6H4O, 1,4-OC6H4NH, 1,4-NHC6H4NH 1,4-(NHCH2)(2)C6H4, 1,3-(NHCH2)(2)C6H4 and piperazine have been synthesized and characterized by IR and NMR spectroscopy. X-Ray crystallography reveals that the structure of these complexes comprises a binuclear arrangement with two SnPh3Cl moieties linked via the bridging P(O)-X-P(O) ligands. The influence of the ligand structures on the organization of the crystal structures and the coordination interactions are discussed. Studies of the crystal packing reveal NH center dot center dot center dot Cl, CH center dot center dot center dot Cl or CH center dot center dot center dot O hydrogen bonding interactions, as a function of the X or R groups, to be the main factor controlling the supramolecular architecture in this series of complexes. Based on the results from quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses, Sn-ligand interactions are found to be mainly electrostatic (donor-acceptor-like with charge transfer from the phosphoryl donors to the tin atoms). The stronger coordination bonds are found in the complexes containing Ph substituents with aliphatic spacers, in agreement with the experimental evidence. Binuclear arrangements instead of polymeric or chelating systems may be attributed to the steric demands of SnPh3Cl, regardless of the ligand structures.

Background: Individual contextual factors like gestational age (GA) or previous painful experiences have an influence on neonates’ pain responses and may lead to inaccurate pain assessment when not appropriately considered. Objectives: We set out to determine the influence of individual contextual factors on variability in pain response in neonates, measured with the modified Bernese Pain Scale for Neonates (BPSN), and, if necessary, to incorporate relevant individual fac- tors into a revised version of the BPSN. Methods: We videotaped 154 full-term and preterm neonates of different GAs dur- ing 1–5 capillary heel sticks in their first 14 days of life. For each heel stick, we produced three video sequences: baseline, heel stick, and recovery. The randomized sequences were rated on the BPSN by five blinded nurses. Individual contextual fac- tors were retrospectively extracted from patient charts and from the video recordings. We analysed the data in single and multiple linear mixed models. Results: Premature birth (b = −0.721), caffeine (b = −0.302), and the behavioural states quiet and awake (b = −0.283), active and asleep (b = −0.158), and quiet and asleep (b = −0.498) were associated with changes in behavioural pain scores. Premature birth (b = −0.232), mechanical ventilation (b = −0.196), and duration of the heel stick procedure (b = 0.0004) were associated with changes in physiological pain scores. Premature birth (b = −0.907), Caffeine (b = −0.402), the behavioural states quiet and awake (b = −0.274), and quiet and asleep (b = −0.459), and duration of the heel stick procedure (b = 0.001) were associated with changes in the modified BPSN total scores. Conclusions: Postmenstrual age, behavioural state, caffeine, and ventilation status have an influence on neonates’ pain response and should be incorporated in the re- vised BPSN to enhance clinical pain assessment in neonates with different GAs. Significance: We identified individual contextual factors associated with dampened pain response in neonates and will incorporate them into a revised version of the Bernese Pain Scale for Neonates to provide clinicians with a tool they can use to more accurately assess and manage pain in this vulnerable population.