Acta Crystallographica Section B

Volume 65, Part 2 (April 2009)

research papers

Acta Cryst. (2009). B65, 212-222 [ doi:10.1107/S0108768109001827 ]

Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data

S. N. Ivashevskaya, J. van de Streek, J. E. Djanhan, J. Brüning, E. Alig, M. Bolte, M. U. Schmidt, P. Blaschka, H. W. Höffken and P. Erk

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.

Keywords: organic pigments; X-ray powder diffraction; hydrates; real-space methods.


	Structure factor file (CIF format) (139.8 kbytes) [ doi:10.1107/S0108768109001827/og5036PY183betasup5.fcf ] Contains datablock PY183beta

	Structure factor file (CIF format) (345.8 kbytes) [ doi:10.1107/S0108768109001827/og5036PY1833DMFsup6.fcf ] Contains datablock PY1833DMF

	Structure factor file (CIF format) (373.8 kbytes) [ doi:10.1107/S0108768109001827/og5036PY1834DMAcsup7.fcf ] Contains datablock PY1834DMAc

	Structure factor file (CIF format) (413.7 kbytes) [ doi:10.1107/S0108768109001827/og5036PY1914DMFsup8.fcf ] Contains datablock PY1914DMF

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