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- ItemMethyl 5-chloro-2-hydr-oxy-3-(4-methoxyphenyl)-4,6-dimethylbenzoate(Chester : International Union of Crystallography, 2009) Adeel, M.; Ali, I.; Langer, P.; Villinger, A.In the title compound, C17H17ClO4, the dihedral angle between the mean planes of the two benzene rings is 65.92 (5)°. The methyl ester group lies within the ring plane [deviations of O atoms from the plane = -0.051 (2) and 0.151 (2) Å] due to an intra-molecular O - H⋯O hydrogen bond. In the crystal, molecules are held together by rather weak non-classical inter-molecular C - H⋯O hydrogen bonds, resulting in dimeric units about inversion centers, forming eight- and ten-membered ring systems as R22(8) and R2 2(10) motifs. © Adeel et al. 2009.
- Item[1-Dimethylsilyl-2-phenyl-3-(η5-tetramethylcyclopentadienyl) prop-1-en-1-ylκC1](n5-pentamethylcyclopentadienyl)- titanium(III)(Chester : International Union of Crystallography, 2009) Lamač, M.; Spannenberg, A.; Arndt, P.; Rosenthal, U.The title compound, [Ti(C10H15)(C20H 26Si)], was obtained from the reaction of [Ti{5: 1-C5Me4(CH2)}(5-C 5Me5)] with the alkynylsilane PhC2SiMe 2H. The complex crystallizes with two independent mol-ecules in the asymmetric unit, which differ in the conformation of the propenyl unit, resulting in their having opposite helicity. No inter-molecular inter-actions or inter-actions involving the Si- H bond are present. The observed geometrical parameters are unexceptional compared to known structures of the same type.
- ItemRedetermination of EuScO3(Chester : International Union of Crystallography, 2009) Kahlenberg, V.; Maier, D.; Veličkov, B.Single crystals of europium(III) scandate(III), with ideal formula EuScO3, were grown from the melt using the micro-pulling-down method. The title compound crystallizes in an ortho-rhom-bic distorted perovskite-type structure, where Eu occupies the eightfold coordinated A sites (site symmetry m) and Sc resides on the centres of corner-sharing [ScO6] octa-hedra (B sites with site symmetry ). The structure of EuScO3 has been reported previously based on powder diffraction data [Liferovich & Mitchell (2004). J. Solid State Chem. 177, 2188-2197]. The results of the current redetermination based on single-crystal diffraction data shows an improvement in the precision of the structral and geometric parameters and reveals a defect-type structure. Site-occupancy refinements indicate an Eu deficiency on the A site coupled with O defects on one of the two O-atom positions. The crystallochemical formula of the investigated sample may thus be written as A(0.032Eu0.968)BScO2.952.
- Item(μ5-Cyclo-penta-dien-yl)bis-(triphenyl-phosphane)cobalt(I) -toluene-n-hexane (1/0.20/0.25)(Chester : International Union of Crystallography, 2008) Hapke, M.; Spannenberg, A.The title compound, [Co(C5H5)(C18H15P)2]·0.2C7H8·0.25C6H14, was synthesized by the reaction of cobaltocene, Cp2Co, with elemental lithium in tetra-hydro-furan in the presence of two equivalents of PPh3. The mol-ecular structure displays a cobalt(I) center in a distorted trigonal-planar coordination environment, with one Cp and two phosphane ligands. There are two crystallographically independent mol-ecules in the asymmetric unit besides the disordered solvent molecules.
- ItemRedetermination of terbium scandate, revealing a defect-type perovskite derivative(Chester : International Union of Crystallography, 2008) Veličkov, B.; Kahlenberg, V.; Bertram, R.; Uecker, R.The crystal structure of terbium(III) scandate(III), with ideal formula TbScO3, has been reported previously on the basis of powder diffraction data [Liferovich & Mitchell (2004). J. Solid State Chem. 177, 2188-2197]. The current data were obtained from single crystals grown by the Czochralski method and show an improvement in the precision of the geometric parameters. Moreover, inductively coupled plasma optical emission spectrometry studies resulted in a nonstoichiometric composition of the title compound. Site-occupancy refinements based on diffraction data support the idea of a Tb deficiency on the A site (inducing O defects on the O2 position). The crystallochemical formula of the investigated sample thus may be written as A(0.04Tb0.96) BScO2.94. In the title compound, Tb occupies the eightfold- coordinated sites (site symmetry m) and Sc the centres of corner-sharing [ScO6] octa-hedra (site symmetry ). The mean bond lengths and site distortions fit well into the data of the remaining lanthanoid scandates in the series from DyScO3 to NdScO3. A linear structural evolution with the size of the lanthanoid from DyScO3 to NdScO3 can be predicted.
- ItemCharging of mesospheric aerosol particles: The role of photodetachment and photoionization from meteoric smoke and ice particles(Göttingen : Copernicus, 2009) Rapp, M.Time constants for photodetachment, photoemission, and electron capture are considered for two classes of mesospheric aerosol particles, i.e., meteor smoke particles (MSPs) and pure water ice particles. Assuming that MSPs consist of metal oxides like Fe2O3 or SiO, we find that during daytime conditions photodetachment by solar photons is up to 4 orders of magnitude faster than electron attachment such that MSPs cannot be negatively charged in the presence of sunlight. Rather, even photoemission can compete with electron capture unless the electron density becomes very large (≫1000 cm-3) such that MSPs should either be positively charged or neutral in the case of large electron densities. For pure water ice particles, however, both photodetachment and photoemission are negligible due to the wavelength characteristics of its absorption cross section and because the flux of solar photons has already dropped significantly at such short wavelengths. This means that water ice particles should normally be negatively charged. Hence, our results can readily explain the repeated observation of the coexistence of positive and negative aerosol particles in the polar summer mesopause, i.e., small MSPs should be positively charged and ice particles should be negatively charged. These results have further important implications for our understanding of the nucleation of mesospheric ice particles as well as for the interpretation of incoherent scatter radar observations of MSPs. © 2009 Author(s).
- ItemP-[N-(Diphenyl-phospho-rothio-yl)iso-propyl-amino]-N-isopropyl-P-phenyl- thio-phosphinic amide(Chester : International Union of Crystallography, 2009) Peulecke, N.; Aluri, B.R.; Wöhl, A.; Spannenberg, A.; Al-Hazmi, M.H.The title compound, C24H30N2P2S2, was obtained by the reaction of Ph2PN(iPr)P(Ph)N(iPr)H with elemental sulfur in tetra-hydro-furan. In the solid state, intra-molecular N - H⋯S hydrogen bonding influences the mol-ecular conformation; a P - N - P - N torsion angle of 2.28 (9)° is observed. The two phenyl rings attached to one P atom form a dihedral angle of 74.02 (4)°.
- ItemBis[N,N′-bis-(2,6-diisopropylphenyl)ethane-1,2-diimine] -1κ2 N,N′;2κ2 N,N′-tri - Trichlorido-1:2κ6 Cl:Clchlorido-1Cltetrahydrofuran- 2Odichromium(II) dichloromethane 4.5-solvate(Chester : International Union of Crystallography, 2009) Peitz, S.; Peulecke, N.; Müller, B.H.; Spannenberg, A.; Rosenthal, U.In the mol-ecular structure of the title compound, [Cr2Cl4(C 26H36N2)2(C4H8O)] ·4.5CH2Cl2, the two CrII centers are bridged by three Cl atoms, forming a dinuclear complex. Each CrII center is coordinated by one chelating bis-(2,6-diisopropyl-phen-yl)ethane-1,2-diimine ligand via both N atoms. An additional chloride ion binds to one chromium center, whereas an additional tetra-hydro-furan mol-ecule coordinates to the second CrII center. The coordination geometry at each CrII center can be best described as distorted octa-hedral.
- ItemHuman alterations of the terrestrial water cycle through land management(Göttingen : Copernicus GmbH, 2008) Rost, S.; Gerten, D.; Heyder, U.This study quantifies current and potential future changes in transpiration, evaporation, interception loss and river discharge in response to land use change, irrigation and climate change, by performing several distinct simulations within the consistent hydrology and biosphere modeling framework LPJmL (Lund-Potsdam-Jena managed Land). We distinguished two irrigation simulations: a water limited one in which irrigation was restricted by local renewable water resources (ILIM), and a potential one in which no such limitation was assumed but withdrawals from deep groundwater or remote rivers allowed (IPOT). We found that the effect of historical land use change as compared to potential natural vegetation was pronounced, including a reduction in interception loss and transpiration by 25.9% and 10.6%, respectively, whereas river discharge increased by 6.6% (climate conditions of 1991-2000). Furthermore, we estimated that about 1170km3yr-1 of irrigation water could be withdrawn from local renewable water resources (in ILIM), which resulted in a reduction of river discharge by 1.5%. However, up to 1660km3yr-1 of water withdrawals were required in addition under the assumption that optimal growth of irrigated crops was sustained (IPOT), which resulted in a slight net increase in global river discharge by 2.0% due to return flows. Under the HadCM3 A2 climate and emission scenario, climate change alone will decrease total evapotranspiration by 1.5% and river discharge by 0.9% in 2046-2055 compared to 1991-2000 average due to changes in precipitation patterns, a decrease in global precipitation amount, and the net effect of CO2 fertilization. A doubling of agricultural land in 2046-2055 compared to 1991-2000 average as proposed by the IMAGE land use change scenario will result in a decrease in total evapotranspiration by 2.5% and in an increase in river discharge by 3.9%. That is, the effects of land use change in the future will be comparable in magnitude to the effects of climate change in this particular scenario. On present irrigated areas future water withdrawal will increase especially in regions where climate changes towards warmer and dryer conditions will be pronounced.
- ItemShallow shear-wave reflection seismics in the tsunami struck Krueng Aceh River Basin, Sumatra(Katlenburg-Lindau : European Geosciences Union, 2008) Polom, U.; Arsyad, I.; Kümpel, H.-J.As part of the project "Management of Georisk" (MANGEONAD) of the Federal Institute for Geosciences and Natural Resources (BGR), Hanover, high resolution shallow shear-wave reflection seismics was applied in the Indonesian province Nanggroe Aceh Darussalam, North Sumatra in cooperation with the Government of Indonesia, local counterparts, and the Leibniz Institute for Applied Geosciences, Hanover. The investigations were expected to support classification of earthquake site effects for the reconstruction of buildings and infrastructure as well as for groundwater exploration. The study focus sed on the city of Banda Aceh and the surroundings of Aceh Besar. The shear-wave seismic surveys were done parallel to standard geoengineering investigations like cone penetrometer tests to support subsequent site specific statistical calibration. They were also partly supplemented by shallow p-wave seismics for the identification of (a) elastic subsurface parameters and (b) zones with abundance of groundwater. Evaluation of seismic site effects based on shallow reflection seismics has in fact been found to be a highly useful method in Aceh province. In particular, use of a vibratory seismic source was essential for successful application of shear-wave seismics in the city of Banda Aceh and in areas with compacted ground like on farm tracks in the surroundings, presenting mostly agricultural land use areas. We thus were able to explore the mechanical stiffness of the subsurface down to 100 m depth, occasionally even deeper, with remarkably high resolution. The results were transferred into geotechnical site classification in terms of the International Building Code (IBC, 2003). The seismic images give also insights into the history of the basin sedimentation processes of the Krueng Aceh River delta, which is relevant for the exploration of new areas for construction of safe foundations of buildings and for identification of fresh water aquifers in the tsunami flooded region.