title: Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data.
abstract: The crystal structures of two industrially produced laked yellow pigments, Pigment Yellow 183 [P.Y. 183, Ca(C16H10Cl2N4O7S2), alpha phase] and Pigment Yellow 191 [P.Y. 191, Ca(C17H13ClN4O7S2), alpha and beta phases], were determined from laboratory X-ray powder diffraction data. The coordinates of the molecular fragments of the crystal structures were found by means of real-space methods (simulated annealing) with the program DASH. The coordinates of the calcium ions and the water molecules were determined by combining real-space methods (DASH and MRIA) and repeated Rietveld refinements (TOPAS) of the partially finished crystal structures. TOPAS was also used for the final Rietveld refinements. The crystal structure of beta-P.Y. 183 was determined from single-crystal data. The alpha phases of the two pigments are isostructural, whereas the beta phases are not. All four phases exhibit a double-layer structure, built from nonpolar layers containing the C/N backbone and polar layers containing the calcium ions, sulfonate groups and water molecules. Furthermore, the crystal structures of an N,N-dimethylformamide solvate of P.Y. 183, and of P.Y. 191 solvates with N,N-dimethylformamide and N,N-dimethylacetamide were determined by single-crystal X-ray analysis.
authors.affiliation: Institute of Inorganic and Analytical Chemistry, Goethe University, Max-von-Laue-Strasse 7, D-60438 Frankfurt am Main, Germany.
authors.forename: Svetlana N
authors.initials: SN
authors.lastname: Ivashevskaya
authors.forename: Jacco
authors.initials: J
authors.lastname: van de Streek
authors.forename: Juste E
authors.initials: JE
authors.lastname: Djanhan
authors.forename: Jürgen
authors.initials: J
authors.lastname: Brüning
authors.forename: Edith
authors.initials: E
authors.lastname: Alig
authors.forename: Michael
authors.initials: M
authors.lastname: Bolte
authors.forename: Martin U
authors.initials: MU
authors.lastname: Schmidt
authors.forename: Peter
authors.initials: P
authors.lastname: Blaschka
authors.forename: Hans Wolfgang
authors.initials: HW
authors.lastname: Höffken
authors.forename: Peter
authors.initials: P
authors.lastname: Erk
mesh_terms: D001372:Aza Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D004396:Coloring Agents / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006576:Heterocyclic Compounds, 4 or More Rings / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D033362:Powder Diffraction; D012997:Solvents / Q000737:chemistry*; D013696:Temperature
chemical_list: D001372:Aza Compounds; D004396:Coloring Agents; D006576:Heterocyclic Compounds, 4 or More Rings; D012997:Solvents; C541231:pigment yellow 191; C541230:pigment yellow 183