Crystal and molecular structure of calcium 2,4,6,8-cyclooctatetraene-1, 2-dicarboxylate dihydrate |
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| Authors: | D A Wright K Seff D P Shoemaker |
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| Institution: | (1) Department of Supply, Australian Defence Scientific Service, Defence Standards Laboratories, 3032 Maribyrnong, Victoria, Australia;(2) Department of Chemistry, Massachusetts Institute of Technology, 02139 Cambridge, Massachusetts, USA;(3) Present address: Department of Chemistry, University of Hawaii, 96822 Honolulu, Hawaii, USA;(4) Present address: Department of Chemistry, Oregon State University, 97331 Corvallis, Oregon, USA |
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| Abstract: | Calcium 2,4,6,8-cyclooctatetraene-1,2-dicarboxylate dihydrate, CaC8H6(COO)2. 2H2O, crystallizes in the triclinic space groupP¯1 (C
i
1) with unit cell dimensions:a = 6·270(3),b = 7·767(4),c = 12·141(7) Å,  = 91·10(2),  = 100·21(2),  = 99·76(2) °;V
c
= 572·64 Å3,Z = 2,D
m
= 1·520(9),D
c
= 1·544 g cm–3. The anion has an approximate 2-fold axis of symmetry to which bond lengths, angles and dihedral angles conform within experimental error. The cyclooctatetraene ring has a tub shape, similar to that found in other cyclooctatetraene structures, with its average bond lengths of 1·46 Å and 1·34 Å for single and double bonds respectively in good agreement with earlier values for similar molecules. The Ca2+ cation is coordinated by eight oxygen atoms (six carboxylate, two water) in a distorted tetragonal antiprism with distances ranging from 2·30 to 3·07 Å. All hydrogen atoms were located; the water hydrogens form a layer-like network of hydrogen bonds linking the water and carboxylate oxygens approximately perpendicular to the z axis. The distances range from 2·74 to 2·96 Å. |
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