Combined powder diffraction and solid-state DFT study of [Cu(2,6-dimethoxynicotinate)2(μ-ronicol)2]n complex

Zeitschrift fur Kristallographie

Volumn 223, Issue 8, 2008, Pages 524-529

  Jorík, Vladimír ^a   Scholtzová, Eva ^b   Segl'a, Peter ^a  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

3 pyridylmethanol; Copper(II); DFT method; Powder diffraction structure analysis; Ronicol; X ray diffraction

Indexed keywords

EID: 55849098061     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2008.0057     Document Type: Article

References (41)

1. Blöchl, P. E.: Projector augmented-wave method. Phys Rev B50 (1994) 17953-17979.
2. Boultif, A.; Louer, D.: Powder partem indexing with the dichotomy method. J. Appl. Cryst. 37 (2004) 724-731.
3. Brandenburg, K.; Putz, H.: DIAMOND ver. 3.1 - Crystal and Molecular Structure Visualization Crystal Impact. (2006). GbR, Postfach 1251, D-53002 Bonn.
4. Breza, M.; Biskupič, S.: N-Salicylideneaminoacidato copper(II) complexes as galactose oxidase model compounds. J. Mol. Struct. (THEOCHEM) 760 (2006a) 141-145.
5. 3)(N-salicylidene-alaninato-O,N,O′) copper (II). J. Mol. Struct. (THEOCHEM) 770 (2006b) 139-144.
6. Castelano, R. K.: Progress toward understanding the nature and Function of C-H...O Interactions. Curr. Org. Chem. 8 (2004) 845-865.
7. Dinnebier, R. E.; Ding, L.; Ma, K.; Neumann, M. A.; Tanpipat, N.; Leusen, F. J. J.; Stephens, P. W.; Wagner, M.: Crystal structure of rigid ferrocene-based macrocycle form high-resolution X-ray powder diffraction. Organometallics 20 (2001) 5642-5647.
8. Favre-Nicolin, V.; Cerny, R.: FOX, 'free objects for crystallography': a modular approach to ab initio structure determination from powder diffraction. J. Appl. Cryst. 35 (2002) 734-743.
9. Hoang, N. N.; Valach, F.: Structure of copper(II) salicylates: Bis(3-pyridylmethanol)bis(salicylato)copper(II). Acta Cryst C48 (1992) 1933-1936.
10. Kresse, G.; Furthmüller, J.: Efficient iterative scheme for ab initio total energy calculations using a plane-wave basis set. Phys Rev B54 (1996a) 11169-11186.
11. Kresse, G.; Furthmüller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mat. Sci. 6 (1996b) 15-50.
12. Kresse, G.; Joubert, J.: From ultrasoft potentials to the projector augmented wave method. Phys Rev B59 (1999) 1758-1775.
13. Kresse, G.; Hafner, J.: Ab-initio molecular-dynamics for open-shell transition-metals. Phys Rev B48 (1993) 13115-13118.
14. Kresse, G.; Hafner, J.: Norm conserving and ultrasoft potentials for first-row and transition-elements. J Phys Condens Matt 6 (1994) 8245-8527.
15. Langer, V.; Scholtzová, E; Gyepesová, D.; Kohútová, M.; Valent, A.: (1-Methylimidazole)(N- salycilidene-rac-glutamato)copper(II). Acta Cryst E59 (2003) m1181-m1183.
16. Langer, V.; Scholtzová, E; Gyepesová, D.; Kohútová, M.; Valent, A.: (N-Salicylidene-D,L-glutamato)(2- methylimidazole) copper(II). Acta Cryst E60 (2004a) m129-m132).
17. Langer, V.; Gyepesová, D.; Scholtzová, E; Mach, P.; Kohútová, M.; Valent, A; Smrčok L.: Crystal and electronic structure of aqua(N-salycilidene-methylester-L-glutamato)Cu(II) monohydrate. Z. Kristallogr. 219 (2004b) 112-116.
18. Laugier, J.; Bochu, B.: LMGP-Suite Suite of Programs for the interpretation of X-ray Experiments. ENSP/Laboratoire des Matériaux et du Génie Physique, BP 46. 38042 Saint Martin d'Hères, France 2000.
19. Larson, A. C.; Von Dreele, R. B.: General Structure Analysis System (GSAS), Los Alamos National Laboratory Report LAUR (2000) 86-748.
20. 2N,O)copper(II). Acta Cryst. E60 (2004) m590-m592.
21. Macrae, C. F.; Edgington, P. R.; McCabe P.; Pidcock E.; Shields G. P.; Taylor R.; Towler M.; van de Streek, J.: Mercury: visualization and analysis of crystal structures. J. Appl. Cryst. 39 (2006) 453-457.
22. 2o:N]. Acta Cryst. E62 (2006) m1164-m1166.
23. n. Inor. Chim. Acta 359 (2006) 4386-4392.
24. Moncol', J.; Koman, M.; Melník, M.; Glowiak, T.: Copper(II) clofibriates, Part II. A two-dimensional coordination polymer of Cu(clofibriate)(2) (3-pyridylmethanol)(2). CrystEngComm. 54 (2001) 1-3.
25. Moncol', J.; Segl'a, P.; Mikloš, D.; Mazúr, M.; Melník, M.; Glowiak, T.; Valko, M;. Koman, M.: Structural diversity of coordination polymers with bridging 3-pyridylmethanol ligand: New type of coordination polymer with different stereochemistry of copper(II) atom. Polyhedron 25 (2006) 1561-1566.
26. Monkhorst, H.; Pack, J. D.: Special points for Brillouin-zone integrations. Phys. Rev. B13 (1976) 5188-5192.
27. Múdra, M.; Moncol', J.; Švorec, J.; Melník, M.; Lönnecke, P.; Glowiak, T.; Kirmse, R.: Crystal structures and spectroscopic behaviour of polymeric copper(II) chloroacetate adducts with 3- and 4-pyridylmethanol. Inorg. Chem. Commun. 6 (2003) 1259-1265.
28. th edn., part B, p. 23-59, Wiley, New York, 1997.
29. Perdew, J. P.; Wang, Y.: Accurate and simple analytic presentation of the electron-gas correlation energy. Phys Rev B45 (1992) 13244-13249.
30. Perdew, J. P.; Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys Rev B23 (1981) 5048-5079.
31. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M., Montgomery, J. A.: General Atomic and Molecular Electronic Structure System. J. Comput. Chem. 14 (1993) 1347-1363.
32. Segl'a P.; Jašková J.; Mikloš D.; Kaliňáková B.; Hudecová D.; Miklovič J.; Mrázová V.; Švorec J.; Lis T; Melník M.: In: (M. Melník, J. Šima, and M. Tatarko; (Eds.) Advances in Coordination, Bioinorganic and Inorganic Chemistry. Slovak Technical University Press, Bratislava, 2005, pp. 323-340.
33. 7 at 993 K: the combined use of synchrotron powder data and solid-state DFT calculations. J. Appl. Cryst 41 (2008) 634-636.
34. Smrčok, L.; Sládkovičová, M.; Langer, V.; Wilson, Ch. C; Koós, M.: On hydrogen bonding in 1,6-anhydro-beta-D- glucopyranose (levoglucosan): X ray and neutron diffraction an DFT study. Acta Cryst. B62 (2006) 912-918.
35. Smrčok, L.; Jorík, V.; Scholtzová, E.; Milata V.: Ab initio structure determination of 5-anihnomethylene-2,2-dimethyl-1,3-dioxane-4, 6- dione from laboratory powder data - a combined use of X-ray, molecular and solid-state DFT study. Acta Cryst B63 (2007a) 477-484.
36. Smrčok, L.; Briggs Piccoli, P. M.; Schultz, A. J.; Sládkovičová, M.; Mach, P.: On hydrogen bonding in 2-amino-3hydroxymethyl-1,3-propane diol (TRIS) - variable temperature neutron single crystal and DFT study. Z. Kristallogr. 222 (2007b) 555-565.
37. Spek, A. L.: PLATON (2003). A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands.
38. 2N,O;κO:N]. Acta Cryst. E61 (2005) m994-m996.
39. Steiner, T.: The hydrogen bond in the solid state. Angew. Chem. Int. Ed. 41 (2002) 48-76.
40. Toby, B. H.: EXPGUI, a graphical user interface for GSAS. J. Appl. Cryst. 34 (2001) 210-213.
41. Valach, F.; Tokarčík, M.; Kubinec, P.; Melník, M.; Macašková, L.: Crystal and molecular structure of bis(niflumato)bis(3-pyridylmethanol)copper(II). Polyhedron 16 (1997) 1461-1465.