cg9002109_si_002.cif (195.9 kB)
Hydrogen Bonding Patterns and Supramolecular Structure of 4,4′-Bipyrazolium Salts
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posted on 2009-06-03, 00:00 authored by Ishtvan Boldog, Jean-Claude Daran, Alexander N. Chernega, Eduard B. Rusanov, Harald Krautscheid, Konstantin V. DomasevitchThe crystal structures of 18 inorganic salts of 4,4′-bipyrazolium [H2bpz]2+ and 3,3′,5,5′-tetramethyl-4,4′-bipyrazolium [H2Me4bpz]2+ (bpz = 4,4′-bipyrazole; Me4bpz = 3,3′,5,5′-tetramethyl-4,4′-bipyrazole) involving Cl−, I−, I3−, PdCl42−, Cu2Cl62−, Re2Cl82−, SiF62−, TaF6−, Zr2F124−, (BeF3−)n, IO3−, ClO4−, S2O62−, HSO4−, and H2PO4− ions were determined by X-ray diffraction. Primary supramolecular organization of the bipyrazolium salts originates in strong hydrogen bonding between multiple NH cationic donors and O, F, Cl, I anionic acceptors following three main modes, which support linear joints of the cationic moieties: {(Hpz+)2(A−)2}, {(Hpz+)2(AX2−)2}- two pyrazolium moieties joined by a one-atom and three-atom bridging fragment respectively, and {(Hpz+)(AX2−)} - a single pyrazolium moiety “capped” by a three-atom anionic fragment. These modes provide suitable and characteristic supramolecular synthons for the rational design of hydrogen bonded pyrazolium frameworks. The control over dimensionality of the structure is feasible through proper choice of the anion, its charge, and configuration of the acceptor atoms. A relatively high number of hydrogen bond acceptor atoms of the anions (TaF6−, Zr2F124−, ClO4−) results in bifurcation of NH···X bonding. Weaker CH···X hydrogen bonding and slipped π/π interactions are relevant for the secondary supramolecular organization.
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Supramolecular StructureNH cationic donorsacceptor atomsHSOfragment2ClTaF2Oanionmodehydrogen bond acceptor atomsPrimary supramolecular organizationH 2bpzH 2MeZrHydrogen Bonding PatternsClOpyrazolium frameworksCHClHpzcationic moietiesH 2PO ionssupramolecular organizationbipyrazolium saltsIOsupramolecular synthonstetramethylpyrazolium moieties2F
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