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Volume 65 
Part 12 
Page i85  
December 2009  

Received 2 September 2009
Accepted 30 October 2009
Online 7 November 2009


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Key indicators
Single-crystal X-ray study
T = 183 K
Mean [sigma](P-O) = 0.004 Å
R = 0.026
wR = 0.066
Data-to-parameter ratio = 12.6
Details

Copper(II) hydrogenphosphate, CuHPO4

Christiane Günther,a Helmar Görlsb and Dörte Stachela*

aOtto-Schott-Institut, Friedrich-Schiller-Universität Jena, Frauenhoferstrasse 6, 07745 Jena, Germany, and bInstitute of Inorganic and Analytical Chemistry, Friedrich-Schiller-Universität Jena, August-Bebel-Strasse 2, D-07743 Jena, Germany
Correspondence e-mail: doerte.stachel@uni-jena.de

The title compound, CuHPO4, has been synthesized from a mixture of phosphoric acid and copper oxide. It has the same composition as MHPO4 (M = Ca, Ba, Pb, Sr or Sn), but adopts a rhombohedral structure with all atoms on general positions. The structure features distorted PO4 tetrahedra linked by copper, forming 12-membered rings. The CuII atom is coordinated by five O atoms in a distorted square-pyramidal manner. O-H...O hydrogen bonding leads to an additional stabilization of the structure.

Related literature

For the structure of CaHPO4, see: Smith et al. (1955[Smith, J. P., Lehr, J. R. & Brown, W. E. (1955). Am. Mineral. 40, 893-899.]); MacLennan & Beevers (1955[MacLennan, G. & Beevers, C. A. (1955). Acta Cryst. 8, 579-583.]). For a report about BaHPO4 and PbHPO4, see: Bengtsson (1941[Bengtsson, E. (1941). Struct. Rep. 8, 189-199.]). For the structure of SnHPO4, see: Berndt & Lamberg (1971[Berndt, A. F. & Lamberg, R. (1971). Acta Cryst. B27, 1092-1094.]). For information about SrHPO4, see: Boudjada et al. (1978[Boudjada, A., Masse, R. & Guitel, J. C. (1978). Acta Cryst. B34, 2692-2695.]). For a report about CuHPO4·H2O, see: Boudjada (1980[Boudjada, A. (1980). Mater. Res. Bull. 15, 1083-1090.]). For information about CuHPO4·0.5 H2O see: Sierra et al. (2003[Sierra, G. A., Isaza, A. E., Palacio, L. A. & Saldarriaga, C. (2003). Powder Diffr. 18, 36-37.]). For the structure of [alpha]-Cu2P2O7, see: Lukaszewicz (1966[Lukaszewicz, K. (1966). Bull. Acad. Polon. Sci. Ser. Sci. Chim. 14, 725-729.]). For information about [beta]-Cu2P2O7, see: Robertson & Calvo (1968[Robertson, B. E. & Calvo, C. (1968). Canad. J. Chem., 46, 605-612.]). For a report about Cu2P4O12, see: Laügt et al. (1972[Laügt, M., Guitel, J. C., Tordjman, I. & Bassi, G. (1972). Acta Cryst. B28, 201-208.]).

Experimental

Crystal data

  • CuHPO4

  • Mr = 159.52

  • Rhombohedral, [R \overline 3]

  • a = 9.5145 (4) Å

  • [alpha] = 114.678 (2)°

  • V = 495.88 (6) Å3

  • Z = 6

  • Mo K[alpha] radiation

  • [mu] = 6.92 mm-1

  • T = 183 K

  • 0.05 × 0.03 × 0.03 mm
Data collection

  • Nonius KappaCCD diffractometer

  • Absorption correction: none

  • 3338 measured reflections

  • 755 independent reflections

  • 654 reflections with I > 2[sigma](I)

  • Rint = 0.045
Refinement

  • R[F2 > 2[sigma](F2)] = 0.026

  • wR(F2) = 0.066

  • S = 1.02

  • 755 reflections

  • 60 parameters

  • All H-atom parameters refined

  • [Delta][rho]max = 0.62 e Å-3

  • [Delta][rho]min = -0.66 e Å-3

Table 1
Selected bond lengths (Å)

Cu1-O1 1.925 (2)
Cu1-O4i 1.932 (2)
Cu1-O3ii 1.971 (2)
Cu1-O3iii 1.992 (2)
Cu1-O4iv 2.360 (2)
P1-O4 1.515 (2)
P1-O1 1.530 (2)
P1-O3 1.541 (2)
P1-O2 1.571 (2)
Symmetry codes: (i) z, x-1, y-1; (ii) -z+2, -x+2, -y+1; (iii) -x+2, -y+1, -z+1; (iv) y, z, x-1.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O2-H2...O1ii 0.87 (5) 1.93 (5) 2.800 (3) 176 (5)
Symmetry code: (ii) -z+2, -x+2, -y+1.

Data collection: COLLECT (Nonius, 1998[Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: DENZO (Otwinowski & Minor 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: DENZO; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FI2089 ).

References

Bengtsson, E. (1941). Struct. Rep. 8, 189-199.
Berndt, A. F. & Lamberg, R. (1971). Acta Cryst. B27, 1092-1094.  [CrossRef] [ChemPort] [details]
Boudjada, A. (1980). Mater. Res. Bull. 15, 1083-1090.  [CrossRef] [ChemPort]
Boudjada, A., Masse, R. & Guitel, J. C. (1978). Acta Cryst. B34, 2692-2695.  [CrossRef] [details]
Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Laügt, M., Guitel, J. C., Tordjman, I. & Bassi, G. (1972). Acta Cryst. B28, 201-208.  [CrossRef] [details]
Lukaszewicz, K. (1966). Bull. Acad. Polon. Sci. Ser. Sci. Chim. 14, 725-729.  [ChemPort]
MacLennan, G. & Beevers, C. A. (1955). Acta Cryst. 8, 579-583.  [CrossRef] [ChemPort] [details]
Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Robertson, B. E. & Calvo, C. (1968). Canad. J. Chem., 46, 605-612.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Sierra, G. A., Isaza, A. E., Palacio, L. A. & Saldarriaga, C. (2003). Powder Diffr. 18, 36-37.  [CrossRef] [ChemPort]
Smith, J. P., Lehr, J. R. & Brown, W. E. (1955). Am. Mineral. 40, 893-899.  [ChemPort]

Acta Cryst (2009). E65, i85  [ doi:10.1107/S1600536809045632 ]

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