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A new borophosphate chain anion in an organo-templated iron(III) borophosphate: Synthesis, crystal structure and magnetic properties of (C4H12N2)3FeIII6(H2O)4[B6P12O50(OH)2]·2H2O

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Author(s): Ya-Xi Huang, Yurii Prots, Walter Schnelle and Rüdiger Kniep

Journal: Science and Technology of Advanced Materials
ISSN 1468-6996

Volume: 8;
Issue: 5;
Start page: 399;
Date: 2007;
Original page

ABSTRACT
The organo-templated iron(III) borophosphate (C4H12N2)3FeIII6(H2O)4[B6P12O50(OH)2]·2H2O was prepared under mild hydrothermal conditions (443 K). The crystal structure was determined from single-crystal X-ray data at 295 K (orthorhombic, Pbca (No. 61), Z=4, a=17.8023(7) Å, b=16.1037(5) Å, c=19.1232(6) Å, V=5482.3(3) Å3, R1=0.055, wR2=0.104, 6576 observed reflections with I>2σ(I)) and contains a new type of borophosphate anion: a mixed open- and loop-branched zehner single chain, ∞1{[B6P12O50(OH)2]24-}, built from heptamers [B2P5O21] interconnected by BO3(OH) tetrahedra sharing their third oxygen corners with additional (terminal) PO4 tetrahedra to form open branchings. The mixed open- and loop-branched single chains running along [0 0 1] are interconnected by three crystallographically independent iron coordination octahedra to form a 3D framework structure containing eight-membered ring channels running along [0 1 0] and cages, which are occupied by two crystallographically independent piperazine cations and H2O molecules. The displacement parameters of C and N atoms in the piperazine cations are dramatically influenced by the strength of the hydrogen bond reflecting the shape of the cavities. The magnetic investigations indicate the existence of antiferromagnetic interactions as the major components. A narrow hysteresis at low temperatures indicates a weak ferromagnetic component, due to a non-cancellation of spins.
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