Li Xi-Feng, Qiu Tian-Bao, Hu Li-Xin, Hu Chun-Yue
Pharmacy College, Henan University of Traditional Chinese Medicine, Zhengzhou 450008, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Dec 1;67(Pt 12):m1765-6. doi: 10.1107/S1600536811047684. Epub 2011 Nov 16.
The structure of the title salt complex, [Fe(C(12)H(8)N(3)O(2))(2)]ClO(4)·H(2)O, contains one Fe(III) cation, two N-(pyridin-2-ylcarbon-yl)pyridine-2-carboxamidate (bpca(-)) anions, one perchlorate anion and one water mol-ecule. The Fe(III) cation has an approximate octa-hedral geometry, defined by six N atoms from two bpca(-) anions. The nearly parallel [dihedral angle = 1.50 (1)°] bpca(-) anions form two-dimensional supermolecules along the a axis by the way of weak π-π stacking inteactirons [centroid-centroid distances = 3.948 (2), 4.000 (2), 3.948 (2), 3.911 (2), 3.897 (2), 3.984 (2) and 3.929 (2) Å]. Intra- and inter-molecular C-H⋯O hydrogen bonding occurs. The water mol-ecule [occupancies 0.520 (5) and 0.480 (5)], two carbonyl O atoms [occupancies 0.622 (7) and 0.378 (7)] and the four perchlorate O atoms [occupancies 0.887 (4) and 0.113 (4)] are each disordered over two positions.
标题盐配合物[Fe(C₁₂H₈N₃O₂)₂]ClO₄·H₂O的结构包含一个Fe(III)阳离子、两个N-(吡啶-2-基羰基)吡啶-2-甲酰胺阴离子(bpca⁻)、一个高氯酸根阴离子和一个水分子。Fe(III)阳离子具有近似八面体的几何构型，由来自两个bpca⁻阴离子的六个N原子所界定。近乎平行的[二面角 = 1.50 (1)°]bpca⁻阴离子通过弱π-π堆积相互作用[质心-质心距离 = 3.948 (2)、4.000 (2)、3.948 (2)、3.911 (2)、3.897 (2)、3.984 (2)和3.929 (2) Å]沿a轴形成二维超分子。分子内和分子间存在C-H⋯O氢键。水分子[占有率为0.520 (5)和0.480 (5)]、两个羰基O原子[占有率为0.622 (7)和0.378 (7)]以及四个高氯酸根O原子[占有率为0.887 (4)和0.113 (4)]均在两个位置上无序分布。
