Crystallography Laboratory University of Nijmegen

René 's list of Publications

(sorted on topic)

(Direct) Methods for Crystal Structure Determination

On the Construction of Karle-Hauptman Matrices.
R. de Gelder, R.A.G. de Graaff, and H. Schenk.
Acta Crystallografica A46 (1990), 688-692.

Karle-Hauptman Matrices and the Phase Problem in Single-Crystal X-ray Diffraction.
R. de Gelder.
Thesis (1992). University of Leyden. The Netherlands.

Automatic Determination of Crystal Structures using Karle-Hauptman Matrices.
R. de Gelder, R.A.G. de Graaff, and H. Schenk.
Zeitschrift für Kristallografie (1992). Book of Abstracts. Supplement Issue No. 6, p. 513.

Symmetry and the Generalized Maximum Determinant Rule.
R. de Gelder, M.O. Elout, R.A.G. de Graaff, and H. Schenk.
Zeitschrift für Kristallografie 207 (1993), 237-243.

Automatic Determination of Crystal Structures using Karle-Hauptman Matrices.
R. de Gelder, R.A.G. de Graaff, and H. Schenk.
Acta Crystallografica A49 (1993), 287-293.

Implementation of R2-driven recycling strategies in DIRDIF.
P.T. Beurskens, R. de Gelder, G. Beurskens, and W.P. Bosman.
Zeitschrift für Kristallografie (1994). Book of Abstracts. Supplement Issue No. 8, p. 596.

The DIRDIF scaling procedures; rescaling for structures showing superstructure effects.
R. Israël, C. Smykalla, R. de Gelder, and P.T. Beurskens.
Zeitschrift für Kristallografie 210 (1995), 909-919.

The DIRDIF program system.
P.T. Beurskens, G. Admiraal, G. Beurskens, W.P. Bosman, R. de Gelder, R. Israël, and J.M.M. Smits.
Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. (1996)

DIRDIF-96 : Patterson methods, direct methods on difference structures, and completion of the structure by automatic recycling.
P.T. Beurskens, R. Israël, G. Beurskens, R. de Gelder, W.P. Bosman and J.M.M. Smits.
Acta Crystallographica A46 (1996), Supplement PS02.09.01.

CRUNCH : solving structures using Karle-Hauptman matrices.
R.A.G. de Graaff and R. de Gelder.
Acta Crystallographica A46 (1996), Supplement PS02.03.13.

From a partial to the complete structure by phase refinement, Fourier techniques, and R2-driven recycling strategies.
P.T. Beurskens, R. de Gelder, G. Beurskens, W. Bosman & R.A.G. de Graaff.
In preparation.

Incommensurate Structure Solution

The sigma-2 relation for modulated structures.
E.J.W. Lam, R. de Gelder, and P.T. Beurskens.
Zeitschrift für Kristallografie (1994). Book of Abstracts. Supplement Issue No. 8, p. 82.

The Cochran Distribution for Incommensurately Modulated Structures.
R. de Gelder, E.J.W. Lam, R. Israël, P.T. Beurskens, and S. van Smaalen.
Proceedings of the International Conference on Aperiodic Crystals, p. 414-418. Aperiodic '94. Les Diablerets, Switzerland 18-22 september 1994. Editors: Gervais Chapuis and Wlodzimierz Paciorek. Published by: World Scientific Publishing Co. Pte. Ltd. PO Box 125, Farrer Road, Singapore 9128.

The Cochran distribution for incommensurately modulated structures.
R. de Gelder, E.J.W. Lam, and P.T. Beurskens.
International Conference on Aperiodic Crystals. Les Diablerets, Switzerland, 18-22 September 1994. Book of abstracts, p. 99.

Direct Methods for Incommensurately Modulated Structures.
On the Applicability of Normalized Structure Factors.
R. de Gelder, R. Israël, E.J.W. Lam, P.T. Beurskens, S. van Smaalen, Fu Zheng-Qing, and Fan Hai-Fu.
Acta Crystallographica A52 (1996), 947-954.

Crystallography of Biological Small Molecules

The Vitamin D2 story.
I. Leban, R.A.G. de Graaff, R. de Gelder, J. Turkenburg, K.S. Wilson, and Z. Dauter.
In: The Collected Works of Dorothy Crowfoot Hodgkin. Volume-III. General Crystallography and Essays. Editors: G.G. Dodson, J.P. Glusker, S. Ramaseshan, K. Venkatesan. 1994 Interline Publishing Pvt. Ltd., Bangalore.

Monoclinic form of Vitamin D2.
I. Leban, R.A.G. de Graaff, R. de Gelder, J. Turkenburg, K.S. Wilson, and Z. Dauter.
Acta Crystallographica A46 (1996), Supplement PS05.05.03.

The Elucidation of Solanoeclepin A, a Natural Hatching Factor of Potato and Tomato Cyst Nematodes, by Single-Crystal X-ray Diffraction.
H. Schenk, R.A.J. Driessen, R. de Gelder, K. Goubitz, H. Nieboer, I.E.M. Brüggemann-Rotgans, and P. Diepenhorst.
Submitted to Croatica Chemica Acta.

Structure Prediction / Computational Methods

Crystallographic Utilities on a Microcomputer.
R. de Gelder, S. Gorter, and R.A.G. de Graaff.
Acta Crystallografica A46 (1990), Supplement PS-02.07.15.

Structural Analogy between Beta'Triacylglycerols and n-alkanes. Towards the crystal structure of beta'-2p.p+2.p triacylglycerols.
C.J. van de Streek, P. Verwer, R. de Gelder, and F. Hollander.
Submitted to Journal of the American Oil Chemists' Society.

Clathrates, Inclusion Compounds and Supramolecular Crystallography

Clathrate Type Complexation of Cephalosporins with Beta-naphtol.
G.J. Kemperman, R. de Gelder, F.J. Dommerholt, P.C. Raemakers-Franken, A.J.H. Klunder, and B. Zwanenburg.
Accepted by Chemistry.

Inclusion compounds of Cephalosporin Antibiotics with Naphtalene Derivatives.
G.J. Kemperman, R. de Gelder, F.J. Dommerholt, P.C. Raemakers-Franken, A.J.H. Klunder, and B. Zwanenburg.
In preparation.

Crystal Engineering on Clathrate Type Complexes of Cephalosporin Antibiotics.
G.J. Kemperman, R. de Gelder, F.J. Dommerholt, P.C. Raemakers-Franken, A.J.H. Klunder, and B. Zwanenburg.
In preparation.

Selective Complexation of Cephalosporins. The influence of the Substitution Pattern of Naphtalene Derivatives on their Complexation Efficiency.
G.J. Kemperman, R. de Gelder, F.J. Dommerholt, P.C. Raemakers-Franken, A.J.H. Klunder, and B. Zwanenburg.
In preparation.

Self-association and self-assembly of molecular clips in solution and in the solid state.
J.N.H. Reek, A.E. Rowan, J.A.A.W. Elemans, R. de Gelder, P.T. Beurskens, and R.J.M. Nolte.
In preparation.

Organic Crystallography

Molecular structure of 3-(3-oxo-bicyclo[2.2.1]hept-5-en-2-yl) -oxirane-2-carboxylic acid methyl ester.
R. de Gelder, T. van Enckevort, J.M.M. Smits, P.T. Beurskens, J. Zhu, and A.J.H. Klunder.
Journal of Chemical Crystallography 26 (1996), 81-84.

Synthesis and X-ray analysis of 1-((1S)-phenylethyl)-azetidine-(2R)- piperidinamide.
R. de Gelder, J.M.M. Smits, W.A.J. Starmans, L. Thijs, and B. Zwanenburg.
Journal of Chemical Crystallography 26 (1996), 639-642.

The crystal and molecular structure of 6,8,15,16b,16c,17-hexahydro- 16b,16c-diphenyl-7H,16H-6a,7a,15a,16a-tetraazanaphtho[5,6]azulano- [2,1,8,-ij]naphto[f]azulene-7,16-dione.
W.P. Bosman, J.M.M. Smits, R. de Gelder, J.N.H. Reek, and R.J.M. Nolte.
Journal of Chemical Crystallography 26 (1996), 365-368.

Synthesis and Crystal Structure of Enantiopure N-Tritylaziridine-2-yl-Methanols from L-Serine and L-Threonine.
J.G.H. Willems, M.C. Hersmis, R. de Gelder, J.M.M. Smits, J.B. Hammink, F.J. Dommerholt, L. Thijs, and B. Zwanenburg.
Journal of the Chemical Society, Perkin Transactions I (1997), 963-967.

The crystal and molecular structure of a clip shaped molecule with two different side walls.
W.P. Bosman, J.M.M. Smits, R. de Gelder, J.N.H. Reek, J.A.A.W. Elemans, and R.J.M. Nolte.
Journal of Chemical Crystallography 27 (1997), 75-79.

Novel Cleft-Containing Porphyrins as Models for Studying Electron Transfer Processes.
J.N.H. Reek, A.E. Rowan, R. de Gelder, P.T. Beurskens, M.J. Crossley, S. De Feyter, F. de Schryver, and R.J.M. Nolte.
Angewandte Chemie International Edition in English 36 (1997) No. 4, 361-363.

Molecular structure of (+-)-5-benzylamino-endo-tricyclo[5.2.1.0^2,6] dec-4-en-3-one.
R. de Gelder, J.M.M. Smits, F.J.A.D. Bakkeren, A.J.H. Klunder.
Journal of Chemical Crystallography 27 (1997), 677-679.

Synthesis, X-ray Structure and Binding Properties of Molecular Clips Based on Dimethylpropanediurea.
R.J. Jansen, A.E. Rowan, R. de Gelder, H.W. Scheeren, and R.J.M. Nolte.
Chemical Communications (1998), 121-122.

Azetidine based Ligands in Boron catalized Asymmetric Diels-Alder Reactions.
W.A.J. Starmans, R.W.A. Walgers, L. Thijs, R. de Gelder, J.M.M. Smits, and B. Zwanenburg.
Tetrahedron 54 (1998), 4991-5004.

Molecular structure and absolute configuration of (-)-(1R, 2S, 6R, 7S, 2'S)- 5-(2'-hydroxymethylpyrrolidin-1'-yl)-endo-tricyclo[5.2.1.0^2,6]deca-4,8,- dien-3-one.
R. de Gelder, J.M.M. Smits, N.G. Ramesh, F.J.A.D. Bakkeren, and A.J.H. Klunder.
Journal of Chemical Crystallography 28 (1998), 493-495.

Molecular structure and absolute configuration of (+)-(1R, 2S, 6R, 7S, 1'R)- 5-(1'-phenylethylamino)-endo-tricyclo[5.2.1.0^2,6]deca-4,8,-dien-3-one.
R. de Gelder, J.M.M. Smits, N.G. Ramesh, F.J.A.D. Bakkeren, D. de Groot, and A.J.H. Klunder.
Journal of Chemical Crystallography 28 (1998), 497-499.

Bipyridine functionalized molecular clips. Self assembly of their ruthenium complexes in water.
J.A.A.W. Elemans, R. de Gelder, A.E. Rowan and R.J.M. Nolte.
Chemical Communications (1998), 1553-1554.

Synthesis and reactions of some derivatives of (3,6S,9R,10R,11S)- 1,4,7-trioxaspiro[5,5]undecane-3,9,10,11 tetrol: novel quasi-saccharides.
H. Regeling, F. Sunghwa, B. Zwanenburg, R. de Gelder, and G.J.F.C. Chittenden.
Carbohydrate Polymers (1998), 323-333.

Unusual Photochemical Behavior of 5-amino-endo-Dicyclopentadien-3-ones.
F.J.A.D. Bakkeren, F. Schröer, R. de Gelder, A.J.H. Klunder, and B. Zwanenburg.
Tetrahedron Letters (1998), 9527-9530.

Synthesis and Crystal Structure of (+)-(2R,3R)-N,N'-Bis-trityl-2,3- aziridine.
P.J.J.A. Buijnsters, F. van der Reiden, R. de Gelder, M.C. Feiters, N.A.J.M. Sommerdijk, R.J.M. Nolte, and B. Zwanenburg.
Accepted by Journal of Chemical Crystallography.

The crystal and molecular structure of a new mono side-walled dimethoxybenzene clip compound.
R. de Gelder, J.M.M. Smits, J.N.H. Reek, J.A.A.W. Elemans, and R.J.M. Nolte.
Submitted for publication.

The crystal and molecular structure of a new mono side-walled dimethoxynaphtalene clip compound.
R. de Gelder, J.M.M. Smits, J.N.H. Reek, J.A.A.W. Elemans, and R.J.M. Nolte.
Submitted for publication.

A Simple Entry towards novel bi- and tricyclic N-oxy beta-lactams by a high pressure promoted tandem [4+2]/[3+2] cycloadditions of enol ethers and beta-nitrostyrene.
G.J. Kuster, F. Kalmoua, R. de Gelder, and H.W. Scheeren.
Submitted to Chemical Communications.

Organometallic Crystallography

Transition-metal coordination compounds of a chelating imidazole- thioether ligand.
The molecular structure of diisothiocyanato- [5-methyl-4-imidazolyl)-2,5- dithiahexane]nickel(II).
E. Bouwman, R. de Gelder, R.A.G. de Graaff, W.L. Driessen, and J. Reedijk.
Recueil des Travaux Chimiques des Pays-Bas 107 (1988), 163-166.

Synthesis, Characterization, and Molecular Structure of [(CH₃)₂C(C₅H₄)₂]Fe₂(µ-CO)₂(CO)₂.
W. van den Berg, J.A.M.T.C. Cromsigt, W.P. Bosman, J.M.M. Smits, R. de Gelder, A.W. Gal, and J. Heck.
Journal of Organometallic Chemistry 524 (1996), 281-284.

Bis(trithiacyclononane)metal(II) compounds and Jahn-Teller distortions from octahedral geometry, electrochemistry, spectroscopy, and crystal structures of the copper bis- (tetrafluoroborate) bis(acetonitrile) complex at 177 K and the cadmium bis- (tetrafluoroborate) and copper bis(tetrafluoroborate) bis(nitromethane) complexes at 300 K.
R.S. Glass, L.K. Steffen, D.D. Swanson, G.S. Wilson, R. de Gelder, R.A.G. de Graaff, and J. Reedijk.
Inorganica Chimica Acta 207 (1993), 241-252.

Iron-Sulfur Clusters with SiMe₂-bridged Dicyclopentadienyl Ligands: [Me₂Si(eta5-C₅H₄)₂]₂Fe₅S₁₂, [Me₂Si(eta5-C₅H₄)₂]₂Fe₄S₆, and [Me₂Si(eta5-C₅H₄)₂]₂Fe₄S(CO).
W. van den Berg, L. Boot, H. Joosen, J.G.M. van der Linden, W.P. Bosman, J.M.M. Smits, R. de Gelder, P.T. Beurskens, J. Heck, and A.W. Gal.
Inorganic Chemistry 36 (1997), 1821-1828.

Oxidation of Rh^I(olefin) Fragments to 2-Rhoda(III)oxetanes.
B. de Bruin, M.J. Boerakker, J.J.J.M. Donners, B.E.C. Christiaans, P.P.J. Schlebos, R. de Gelder, J.M.M. Smits, A.L. Spek, and A.W. Gal.
Angewandte Chemie International Edition in English 36 (1997) No. 19, 2063-2067.

Mono- and Di-nuclear (Triazacyclononane)(Carbonyl)Rhodium complexes: Facile migration of a methoxycarbonyl ligand on a Rh(µ2-CO)Rh core.
B. de Bruin, J.J.J.M. Donners, R. de Gelder, J.M.M. Smits, and A.W. Gal.
European Journal of Inorganic Chemstry (1998), 401-406.

A Stable 3-coordinate Rh(I) olefin complex.
P.H.M. Budzelaar, A.W. Gal, and R. de Gelder.
Organometallics (1998), 17, 4121-4123.

Amidation of Rh^I(ethene)]⁺ by H₂O₂/Acetonitrile via a 2-Rhodaoxetane
B. de Bruin, M.J. Boerakker, R. de Gelder, J.M.M. Smits, and A.W. Gal.
Angewandte Chemie International Edition in English 38 (1999) No. 1/2, 219-222.

Selective oxidation of [Rh^I(cod)]⁺ by H₂O₂ and O₂.
B. de Bruin, H.A.J. Brands, J.J.J.M. Donners, M.P.J. Donners, R. de Gelder, J.M.M. Smits, A.L. Spek, and A.W. Gal.
In preparation.

Diversity in Complexation of [Rh^I(cod)]⁺ and [Ir^I(cod)]⁺ by Pyridine-Amine-Pyrrole Ligands.
B. de Bruin, R.J.N.A.M. Kicken, C.N.F.A. Suos, M.P.J. Donners, B.A.J. Sandee, R. de Gelder, J.M.M. Smits, and A.W. Gal.
In preparation.

Oxidation of [Rh^I(ethene)]⁺ by H₂O₂; Reactivity of Protonated 2-Rhodaoxetanes.
B. de Bruin, M.J. Boerakker, A.J.A.W. Verhagen, R. de Gelder, J.M.M. Smits, and A.W. Gal.
In preparation.

Inorganic Crystallography

Crystal structure of the ordered perovskite BaBi_0.5Sb_0.5O₃.
W.T. Fu, R. de Gelder, and R.A.G. de Graaff.
Materials Research Bulletin 32 (1997), No.6, 657-662.

Crystal structures of di-tin-hexa(seleno)hypophosphate, Sn₂P₂Se₆, in the ferroelectric and paraelectric phase.
R. Israël, R. de Gelder, J.M.M. Smits, P.T. Beurskens, S.W.H Eijt, Th. Rasing, H. van Kempen, M. Maior, and S.F. Motrija.
Zeitschrift für Kristallografie 213 (1998), 34-41.

Safety in Chemistry

Safety Education for Chemistry Students. Hazard Control Starting at the Source.
A.W. Zwaard, H.P.W. Vermeeren, and R. de Gelder.
Journal of Chemical Education 66 (1989), A112-A114.