BARIUM D-GLUCOSE 6-PHOSPHATE HEPTAHYDRATE - NEW DIFFRACTOMETER DATA

Ba2+.C6H11O9P2-.7H2O, M(r) = 521.6, monoclinic, P2(1), a = 11.881 (6), b = 8.621 (4), c = 8.345 (5) angstrom, beta = 102.88 (4)degrees, V = 833.2 (8) angstrom-3, Z = 2, D(x) = 2.079 (3) g cm-3, Mo K-alpha, lambda = 0.71069 angstrom, mu = 26.3 cm-1, F(000) = 520, T = 289 (1) K, final R = 0.0248 for 5521 observed data including both hkl and hBARkBARlBAR reflections. The two endocyclic C-O bonds in the sugar ring C(5)--O(5) [1.432 (4) angstrom] and C(1)--O(5) [1.437 (4) angstrom] have similar bond lengths. The phosphate ester bond, P--O(6), is 1.615 (3) angstrom. The Cremer-Pople puckering parameters are: theta = 5.2 (4)degrees, Q = 0.595 (4) angstrom and phi = 271 (4)degrees. There is a intramolecular hydrogen bond between the sugar hydroxyl O(4) and phosphate O(8) atoms of length 2.664 (4) angstrom.