In:
Acta Crystallographica Section B Structural Science, International Union of Crystallography (IUCr), Vol. 65, No. 2 ( 2009-04-01), p. 212-222
Abstract:
The crystal structures of two industrially produced laked yellow pigments, Pigment Yellow 183 [P.Y. 183, Ca(C 16 H 10 Cl 2 N 4 O 7 S 2 ), α phase] and Pigment Yellow 191 [P.Y. 191, Ca(C 17 H 13 ClN 4 O 7 S 2 ), α and β 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 β-P.Y. 183 was determined from single-crystal data. The α phases of the two pigments are isostructural, whereas the β 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.
Type of Medium:
Online Resource
ISSN:
0108-7681
DOI:
10.1107/S0108768109001827
DOI:
10.1107/S0108768109001827/og5036sup1.cif
DOI:
10.1107/S0108768109001827/og5036PY183alphasup2.rtv
DOI:
10.1107/S0108768109001827/og5036PY191alphasup3.rtv
DOI:
10.1107/S0108768109001827/og5036PY191betasup4.rtv
DOI:
10.1107/S0108768109001827/og5036PY183betasup5.fcf
DOI:
10.1107/S0108768109001827/og5036PY1833DMFsup6.fcf
DOI:
10.1107/S0108768109001827/og5036PY1834DMAcsup7.fcf
DOI:
10.1107/S0108768109001827/og5036PY1914DMFsup8.fcf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2009
detail.hit.zdb_id:
2020841-8
SSG:
13
Permalink