摘要
A novel manganese coordination polymer [Mn(FA)2(4,4′-bipy)]n (HFA=2-furancarboxylic acid, 4,4′-bipy=4,4′-bipyridine) has been synthesized by hydrothermal methods. The crystal structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group C2/c with a=1.698 4(3) nm, b=1.168 6(2) nm, c=1.009 5(17) nm, β=109.455(11)°, V=1.889 2(6) nm3, Z=4, Dc=1.523 g·cm-3, Mr=433.27, F(000)=884, μ=0.740 mm-1, R1=0.028 2 and wR2=0.071 0. In the crystal, the manganese atom is six-coordinated by two nitrogen atoms from 4,4′-bipyridine and four oxygen atoms from furancarboxylic acid molecules, completing an octahedral geometry. The 4,4′-bipyridine molecules are connected to the infinite chain [Mn(FA)2]n to form a two-dimensional layer. The quantum chemistry calculation on the title complex has been performed by means of G98W package and taking Lanl2dz basis set. CCDC: 296763.
A novel manganese coordination polymer [Mn（FA）2（4,4′-bipy）]n （HFA=2-furancarboxylic acid, 4,4′- bipy=4,4′-bipyridine） has been synthesized by hydrothermal methods. The crystal structure was determined by single-crystal X-ray diffraction. The crystal is of monoclinic, space group C2/c with a=1.6984（3） nm, b=1.1686（2） nm, c=1.009 5（17） nm, β=109.455（11）°, V=1.889 2（6） nm^3, Z=4, Dc=1.523 g·cm^-3, Mr=433.27, F（000）=884,μ= 0.740 mm^-1, R1=0.028 2 and wR2=0.071 0. In the crystal, the manganese atom is six-coordinated by two nitrogen atoms from 4,4′-bipyridine and four oxygen atoms from furancarboxylic acid molecules, completing an octahedral geometry. The 4,4′-bipyridine molecules are connected to the infinite chain [Mn（FA）2]n to form a two-dimensional layer. The quantum chemistry calculation on the title complex has been performed by means of G98W package and taking Lanl2dz basis set. CCDC： 296763.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2006年第9期1715-1718,共4页
Chinese Journal of Inorganic Chemistry
基金
湖南省基础研究(No.03JZY3036)资助项目。
关键词
锰配位聚合物
水热合成
晶体结构
量子化学计算
manganese coordination polymer
hydrothermal synthesis
crystal structure
quantum chemistry calculation
