Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 6 (June 2013)

metal-organic compounds

Acta Cryst. (2013). C69, 616-619    [ doi:10.1107/S0108270113012638 ]

Reversible high-temperature phase transition of a manganese(II) formate framework with imidazolium cations

B.-Q. Wang, H.-B. Yan, Z.-Q. Huang and Z. Zhang

Abstract: A new metal-formate framework, poly[1H-imidazol-3-ium [tri-[mu]2-formato-manganese(II)]], {(C3H5N2)[Mn(HCOO)3]}n, was synthesized and its structural phase transition was studied by thermal analysis and variable-temperature X-ray diffraction analysis. The transition temperature is around 435 K. The high-temperature phase is tetra­gonal and the low-temperature phase is monoclinic, with a [beta] angle close to 90°. The relationship of the unit cells between the two phases can be described as: aHT = 0.5aLT + 0.5bLT; bHT = -0.5aLT + 0.5bLT; cHT = 0.5cLT. In the high-temperature phase, both the frame­work and the guest 1H-imidazol-3-ium (HIm) cations are disordered; the HIm cations are located about 2mm sites and were modelled as fourfold disordered. The Mn and a formate C atom are located on fourfold rotary inversion axes, while another formate C atom is on a mirror plane. The low-temperature structure is ordered and consists of two crystallographically independent HIm cations and two crystallographically independent Mn2+ ions. The phase transition is attributable to the order-disorder transition of the HIm cations.

Formula: (C3H5N2)[Mn(CHO2)3] at 293 and 453 K

hkldisplay filedownload file

Structure factor file (CIF format) (219.9 kbytes)
[ doi:10.1107/S0108270113012638/lg3108I_RTsup2.hkl ]
Contains datablock I_RT

hkldisplay filedownload file

Structure factor file (CIF format) (31.2 kbytes)
[ doi:10.1107/S0108270113012638/lg3108I_HTsup3.hkl ]
Contains datablock I_HT


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