TY - JOUR A1 - Emmerling, Franziska A1 - Bricks, J. L. A1 - Resch-Genger, Ute A1 - Kraus, Werner A1 - Schulz, Burkhard A1 - Li, Yanqin A1 - Reck, Günter T1 - Influence of the donor substituent and acceptor alkylation on the structure-analytical properties of mono- and bifunctional biphenyl-type fluorescent reporters JF - Journal of molecular structure N2 - A systematic structural investigation of R-phenyl-substituted 2,2':6',2"-terpyridines, a family of mono- and bifunctional charge transfer (CT)-operated fluorescent reporters for protons and metal ions, is presented. These molecules are equipped with non-binding and analyte coordinating donor substituents R (R = CF3, H, OMe, OH, DMA, A15C5 equaling monoaza-15-crown-5) of various donor strength and display CT-controlled spectroscopic properties and communication of analyte–receptor interactions. The crystal structures of the neutral fluorescent probes are compared to the structures of their terpyridine-alkylated or -protonated counterparts that represent model systems for acceptor protonation or cation coordination. The aim is here a better understanding of the complexation-induced structural and spectroscopic changes and the identification of common packing motifs of bpb-R thereby taking into account the importance of terpyridine building blocks for the construction of supramolecular systems and coordination arrays revealing π–π interactions. KW - Biphenyl KW - Terpyridine KW - Crystal structure KW - Fluorescent probe KW - Charge transfer KW - Bifunctional PY - 2008 DO - https://doi.org/10.1016/j.molstruc.2007.03.025 SN - 0022-2860 SN - 1872-8014 SN - 0377-046X VL - 874 IS - 1-3 SP - 14 EP - 27 PB - Elsevier CY - Amsterdam AN - OPUS4-17087 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Peplinski, Burkhard A1 - Adamczyk, Burkart A1 - Kley, Gerd A1 - Adam, Karin A1 - Emmerling, Franziska A1 - Simon, Franz-Georg T1 - New horizons of the structural characterization of stainless steel slags by X-ray powder diffraction JF - Zeitschrift für Kristallographie / Supplement issue KW - AOD slag KW - Metal recovery KW - Metallurgy KW - Rietveld method KW - Slags KW - Stainless steel slags KW - Quantitative phase analysis (QPA) PY - 2007 SN - 0930-486X VL - 26 SP - 61 EP - 66 PB - Oldenbourg CY - München AN - OPUS4-16666 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Emmerling, Franziska A1 - Reck, Günter A1 - Kraus, Werner A1 - Orgzall, I. A1 - Schulz, B. T1 - Structure determination of two asymmetrically substituted oxadiazoles from powder diffraction data JF - Crystal research and technology N2 - The crystal structures of the 1,3,4 oxadiazole compounds N,N-dimethyl-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]amine (1) and 2-methyl-5-phenyl-1,3,4-oxadiazole (2) have been determined. In case of 1 no adequate crystals were available; therefore the structure was solved at room temperature from X-ray powder diffraction data using the method of simulated annealing. This solution is compared to a second one obtained by applying the molecular replacement method. Subsequent Rietveld refinements combined with the so called two stage method based on the data collected to 1.6 Å resolution yielded an Rwp value of 7.27% for 1. Compound 1 crystallizes in the orthorhombic space group P212121 with lattice parameters of a = 7.599(4) Å, b = 6.004(2) Å, c = 21.736(3) Å. The crystal structure of 2 was solved by means of single crystal structure analysis (monoclinic space group P21/c, a = 8.010(3) Å, b = 10.783(4) Å, c = 19.234(7) Å, β = 90.794(9)°). KW - Crystal structure KW - Oxadiazoles KW - Powder diffraction X-ray investigations KW - Structure determination PY - 2008 DO - https://doi.org/10.1002/crat.200711053 SN - 0023-4753 SN - 1521-4079 SN - 0232-1300 VL - 43 IS - 1 SP - 99 EP - 107 PB - Wiley-VCH Verlag GmbH & Co. KGaA CY - Weinheim AN - OPUS4-16582 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wu, D. A1 - Descalzo López, Ana Belén A1 - Weik, F. A1 - Emmerling, Franziska A1 - Shen, Z. A1 - You, X.-Z. A1 - Rurack, Knut T1 - A core-modified Rubyrin with meso-aryl substituents and phenanthrene-fused pyrrole rings: a highly conjugated near-infrared dye and Hg2+ probe JF - Angewandte Chemie / International Edition KW - Fluorescence KW - Mercury KW - NIR dyes KW - Porphyrinoids KW - Sensors PY - 2008 DO - https://doi.org/10.1002/Anie.200702854 SN - 1433-7851 SN - 1521-3773 SN - 0570-0833 VL - 47 IS - 1 SP - 193 EP - 197 PB - Wiley-VCH CY - Weinheim AN - OPUS4-16448 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Wu, D. A1 - Descalzo López, Ana Belén A1 - Weik, F. A1 - Emmerling, Franziska A1 - Shen, Z. A1 - You, X.-Z. A1 - Rurack, Knut T1 - Ein kernmodifiziertes Rubyrin mit meso-Aryl-Subsituenten und Phenanthren-anellierten Pyrrolringen als hoch konjugierter NIR-Farbstoff und Hg2+-Sonde JF - Angewandte Chemie KW - Fluoreszenz KW - NIR-Farbstoffe KW - Porphyrinoide KW - Quecksilber KW - Sensoren PY - 2008 DO - https://doi.org/10.1002/ange.200702854 SN - 0044-8249 SN - 0932-2140 SN - 1521-3757 VL - 120 IS - 1 SP - 199 EP - 203 PB - Wiley-VCH CY - Weinheim AN - OPUS4-16447 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Emmerling, Franziska A1 - Kraus, Werner A1 - Noll, B. A1 - Noll, S. A1 - Pietzsch, H.-J. T1 - Two mononuclear Tc complexes: [2,2'-(3-phenylpropylimino)- and [2,2'-(propylimino)bis(ethanethiolato)](4-methoxybenzenethiolato)-oxidotechnate(V) JF - Acta crystallographica C PY - 2007 DO - https://doi.org/10.1107/S0108270107052870 SN - 0108-2701 SN - 1600-5759 VL - 63 IS - 12 SP - m579 EP - m582 PB - Blackwell Publ. CY - Oxford AN - OPUS4-16283 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kraus, Werner A1 - Emmerling, Franziska A1 - Noll, B. A1 - Noll, S. A1 - Pietzsch, H.-J. T1 - (4-Methoxybenzenethiolato-kS)oxido[2,2'-(propylimino)bis-(ethanethiolato)-k3S,N,S']rhenium(V) JF - Acta crystallographica E N2 - The central Re atom of the mononuclear title complex, [Re(C8H18NS2)(C6H4OS)O], is five-coordinate (ReNOS3) with a square-pyramidal geometry comprising a tridentate 2,2'-(propylimino)diethanethiolate ligand, a 4-methoxybenzenethiolate ligand and a doubly-bonded O atom. PY - 2007 DO - https://doi.org/10.1107/S1600536807056814 SN - 1600-5368 VL - 63 IS - 12 SP - m3018 PB - Munksgaard CY - Copenhagen AN - OPUS4-16196 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Carvalho, José Joao A1 - Emmerling, Franziska A1 - Schneider, Rudolf T1 - 7-(5-Carboxypentyl)-1,3-dimethylxanthine monohydrate JF - Acta crystallographica E N2 - The title compound [systematic name: 6-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)hexanoic acid monohydrate, CAS 61444-23-3], C13H18N4O4·H2O, was synthesized and crystallized from ethyl acetate. Hydrogen bonds between xanthine and water molecules contribute to the formation of layers parallel to (10). KW - Kristallstruktur KW - Koffein KW - Antikörperentwicklung KW - Biokonjugate PY - 2007 DO - https://doi.org/10.1107/S1600536807037257 SN - 1600-5368 VL - 63 IS - 9 SP - o3718 PB - Munksgaard CY - Copenhagen AN - OPUS4-15731 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Paris, O. A1 - Li, C. A1 - Siegel, S. A1 - Weseloh, G. A1 - Emmerling, Franziska A1 - Riesemeier, Heinrich A1 - Erko, A. A1 - Fratzl, P. T1 - A new experimental station for simultaneous X-ray microbeam scanning for small- and wide-angle scattering and fluorescence at BESSY II JF - Journal of applied crystallography N2 - A new instrument for simultaneous microbeam small- and wide-angle X-ray scattering and X-ray fluorescence (SAXS/WAXS/XRF) is presented. The instrument is installed at the microfocus beamline at BESSY II and provides a beam of 10 µm size with a flux of about 109 photons s-1. A SAXS resolution up to 500 Å d-spacing and a range of scattering vectors of almost three orders of magnitude are reached by using a large-area high-resolution CCD-based detector for simultaneous SAXS/WAXS. The instrument is particularly suited for scanning SAXS/WAXS/XRF experiments on hierarchically structured biological tissues. The necessary infrastructure, such as a cryo-stream facility and an on-site preparation laboratory for biological specimens, are available. KW - Scanning SAXS KW - Scanning WAXS KW - Microbeam KW - Synchrotron radiation PY - 2007 SN - 0021-8898 SN - 1600-5767 VL - 40 IS - Supplement SP - s466 EP - s470 PB - Blackwell CY - Oxford AN - OPUS4-15049 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Köppen, Robert A1 - Emmerling, Franziska A1 - Kohl, Anka A1 - Becker, Roland T1 - Delta-Hexabromocyclododecane JF - Acta crystallographica E N2 - (1R,2S,5R,6S,9S,10R)-Hexabromocyclododecane (C12H18Br6, d-HBCD) was crystallized from acetonitrile. The C—Br distances range from 1.962 (8) to 1.982 (8) Å and intermolecular Br...Br contacts contribute to the formation of layers. PY - 2007 DO - https://doi.org/10.1107/S1600536807026396 SN - 1600-5368 VL - 63 IS - 7 SP - o3105 PB - Munksgaard CY - Copenhagen AN - OPUS4-15048 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -