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The supramolecular complex [Mg(H 2 O) 6 Br 2 ] · [(C 7 H 14 N 4 ) 2 ] · 4 (H 2 O) ( 1 ) was synthesized and characterized by combination of techniques as NMR, FT-IR, elemental analysis and argentometric titration. The molecular structure was evidenced by X-ray crystallography. It underwent a spontaneous phase transition to a second monoclinic phase ( 2 ). Phase ( 1 ) crystallizes in the monoclinic space group  P 2 1 / c  with  a  = 13.79430(12),  b  = 14.80930(13),  c  = 14.29182(12) Å,  β  = 91.3976(5)°, and  Z  = 4. The crystal structure was partially solved by direct methods from intensities obtained from a microcrystal of the material measured by single-crystal method, and finalized from powder data. The second phase ( 2 ) with monoclinic space group  P 2 1 / a ,  a  = 9.19007(6),  b  = 21.38080(17),  c  = 8.12027(6) Å,  β  = 113.7766(5)°, and  Z  = 2, was solved from powder data,  ab initio , by a charge flipping algorithm. The diffraction experiments showed an irreversible phase change occurs as a function of temperature with apparent gain of thermodynamic stability.

zeitschrift für kristallographie - crystalline materials 

Polymorphous transformation in the crystal structure of [Mg(H 2 O) 6 Br 2 ][(C 7 H 14 N 4 ) 2 ] · 4 (H 2 O) studied by powder and single crystal X-ray diffraction

Polymorphous transformation in the crystal structure of [Mg(H 2 O) 6 Br 2 ][(C 7 H 14 N 4 ) 2 ] · 4 (H 2 O) studied by powder and single crystal X-ray diffraction

Polymorphous transformation in the crystal structure of [Mg(H 2 O) 6 Br 2 ][(C 7 H 14 N 4 ) 2 ] · 4 (H 2 O) studied by powder and single crystal X-ray diffraction