2,6 - 二氟苯甲酸钙二水合物的结构
Structure of calcium 2,6-difluorobenzoate dihydrate.
作者信息
Karipides A, White C, Peiffer K
机构信息
Department of Chemistry, Miami University, Oxford, Ohio 45056.
出版信息
Acta Crystallogr C. 1992 Jun 15;48 ( Pt 6):1015-8. doi: 10.1107/s010827019101315x.
Ca2+.2C7H3O2F2-.2H2O, M(r) = 390.3, monoclinic, C2/c, a = 17.584 (4), b = 10.771 (3), c = 7.887 (2) A, beta = 91.28 (2) degrees, V = 1493 A3, Z = 4, Dm = 1.75, Dx = 1.74 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 4.92 cm-1, F(000) = 792, T = 293 K, final R = 0.037 for 2415 unique observed reflections. The eight-coordinate Ca2+ ion is linked to six carboxylate O atoms from four different 2,6-difluorobenzoate ions and two water molecules. Each 2,6-difluorobenzoate ion chelates one Ca2+ ion and forms unidentate bridging linkages to two other Ca2+ ions leading to a polymeric structure. Unlike the situation in calcium 2-fluorobenzoate, the two F atoms in this structure are not involved in significant C-F...H-O hydrogen bonding.
Ca2+.2C7H3O2F2-.2H2O，M(r)=390.3，单斜晶系，C2/c，a = 17.584(4)，b = 10.771(3)，c = 7.887(2)埃，β = 91.28(2)°，V = 1493埃³，Z = 4，Dm = 1.75，Dx = 1.74克/厘米³，λ(Mo Kα)= 0.71073埃，μ = 4.92厘米⁻¹，F(000)= 792，T = 293 K，对2415个独立观测反射，最终R = 0.037。八配位的Ca2+离子与来自四个不同的2,6 - 二氟苯甲酸根离子的六个羧酸根O原子以及两个水分子相连。每个2,6 - 二氟苯甲酸根离子螯合一个Ca2+离子，并与另外两个Ca2+离子形成单齿桥连键，导致形成聚合物结构。与2 - 氟苯甲酸钙的情况不同，该结构中的两个F原子不参与显著的C - F...H - O氢键作用。
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