Pigment Orange 5: Crystal structure determination from a non-indexed X-ray powder diagram

Zeitschrift fur Kristallographie

Volumn 222, Issue 1, 2007, Pages 30-33

  Schmidt, Martin U ^a   Buchsbaum, Christian ^a   Schnorr, Jan M ^a   Hofmann, Detlef W M ^a,b   Ermrich, Martin ^c  

^a GOETHE UNIVERSITY   (Germany)

^b X ray Laboratory Dr Ermrich ^*  (Germany)

^c X ray Laboratory Dr Ermrich   (Germany)

Author keywords

Lattice energy minimization; Pigments; Powder diffraction structure analysis; Rietveld refinement; X ray diffraction

Indexed keywords

EID: 33947573500     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2007.222.1.30     Document Type: Article

References (23)

1. Lauch, R.: Deutsche Gesellschaft für Anilin-Fabrikation in Treptow bei Berlin. Deutsches Reichspatent No. 217266 (1907). Reprinted in: Fortschritte der Teerfarbenfabrikation. Springer-Verlag, Berlin, Vol. 9 (1911), p. 418.
2. N. N.: Konstitutions-Tabellen neuerer Konkurrenz-Farbstoffe. Edited by Farbwerke vormals Meister Lucius & Brüning, Höchst am Main (1911), p. 7.
3. British intelligence objectives sub-committee. Vol. 1661: "German organic pigments and lake dyestuffs", Technical Information & Documents Unit, London (1946), pp. 94-95 and 135-136.
4. Herbst, W., Hunger, K.: Industrial Organic Pigments, 3rd ed. Weinheim: Wiley-VCH, (2004).
5. Schmidt, M. U.; Englert, U.: Prediction of Crystal Structures. J. Chem. Soc. Dalton Trans. (1996) 2077-2082.
6. Schmidt, M. U.: Crystal Structures of Organic Pigments Determined from X-ray Powder Data. In Colour Science '98, Vol. 1: Dye and Pigment Chemistry. (Ed. Griffiths, J.) pp. 72-81. Univ. of Leeds, England, (1999).
7. Schmidt, M. U.; Dinnebier, R. E.: Combination of Energy Minimizations and Rigid Body Rietveld Refinement: The Structure of 2,5-Dihydroxy-benzo[de] benzo[4,5]-imidazo[2,1-a]isoquinolin-7-one. J. Appl. Cryst. 32 (1999) 178-186.
8. 4 from a non-indexed X-ray powder diagram. Acta Cryst. B61 (2005) 37-45.
9. Erk, P.: Crystal Design of High Performance Pigments. In: High Performance Pigments. (Ed. by Smith, H. M.) pp. 103-123. Weinheim: Wiley-VCH, (2002).
10. Schmidt, M. U.; Hofmann, D. W. M.; Buchsbaum, C.; Metz, H. J.: Kristallstrukturen von Pigment Red 170 und Derivaten, bestimmt aus Röntgenpulverdiagrammen. Angew. Chem. 118 (2006) 1335-1340;
11. Angew. Chem. Int. Ed. 45 (2006) 1313-1317.
12. Hofmann, D. W. M.; Kuleshova, L.: New similarity index for crystal structure determination from X-ray powder diagrams. J. Appl. Cryst. 38 (2005) 861-866.
13. Hofmann, D. W. M.; Apostolakis, J.: Crystal structure prediction by data mining. J. Mol. Struct. (Theochem) 647 (2003) 17-39.
14. Hofmann, D. W. M.; Kuleshova, L. N.; Antipin, M. Yu.: Supra-molecular Synthons and Crystal Structure Prediction of Organic Compounds. Crystal Growth & Design 4 (2004) 1395-1402.
15. Day, G. M.; Motherwell, W. D. S.; Ammon, H. L.; Boerrigter, S. X. M.; Delia Valle, R. G.; Venuti, E.; Dzyabchenko, A.; Dunitz, J. D.; Schweizer, B.; van Eijck, B. P.; Erk, P.; Facelli, J. C; Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M.; Leusen, F. J. J.; Liang, C; Pantelides, C. C; Karamertzanis, P. G.; Price, S. L.; Lewis, T.C.; Nowell, H.; Torrisi, A.; Scheraga, H. A.; Arnautova, Y. A.; Schmidt, M. U.; Verwer, P.: A third blind test of crystal structure prediction. Acta Cryst. B61 (2005) 511-527.
16. Mayo, S. L.; Olafson, B. D.; Goddard, W. A. III.: DREIDING: a generic force field for molecular simulations. J. Phys. Chem. (1990) 8897-8909.
17. Gasteiger, J.; Marsili, M.: Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges. Tetrahedron 36 (1980) 3219-3222.
18. Cambridge Structural Database, Cambridge Crystallographic Data Centre, Cambridge, England, 2006.
19. Schmidt, M. U.: Kristallstrukturberechnungen metallorganischer Molekülverbindungen. Aachen: Verlag Shaker (1995). (ISBN 3-8265-0588-3), p. 43.
20. Boultif, A.; Louer, D.: Powder pattern indexing with the dichotomy method. J. Appl. Cryst. 37 (2004) 724-731.
21. Larson, A. C.; Von Dreele, R. B.: General Structure Analysis System (GSAS). Los Alamos National Laboratory Report LAUR (1994) 86-748.
22. Kobelt, D.; Paulus, E. F.; Kunstmann, W.: Röntgeneinkristall- strukturanalyse von 1-(2,5-dichlorphenylazo)-2-hydroxy-3-naphthoesäure-(4- chlor-2,5-dimethoxy-anilid) (Chlorderivat von Permanentbraun FG). Acta Cryst. B28 (1972) 1319-1324.
23. Gilli, P.; Bertolasi, V.; Pretto, L.; Lycka, A.; Gilli, G.: The Nature of Solid-State N-H ⋯ O/O-H ⋯ N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ⋯ O=C-C=N-NH ⋯ ⇌ ⋯ HO-C=C-N=N ⋯ Ketohydrazone-Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study. J. Am. Chem. Soc. 124 (2002) 13554-13567.