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The Solid State Structures of Potassium and Rubidium Salicylate by High Resolution X‐Ray Powder Diffraction
Author(s) -
Dinnebier R. E.,
Jelonek S.,
Sieler J.,
Stephens P. W.
Publication year - 2002
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/1521-3749(200202)628:2<363::aid-zaac363>3.0.co;2-6
Subject(s) - crystallography , van der waals force , chemistry , crystal structure , diffraction , ab initio , powder diffraction , crystal twinning , crystal (programming language) , group (periodic table) , stacking , x ray crystallography , resolution (logic) , single crystal , x ray , rubidium , potassium , molecule , physics , microstructure , optics , organic chemistry , artificial intelligence , computer science , programming language
We report the ab initio structure solution of rubidiumsalicylate C 7 H 5 O 3 Rb and the crystal packing of potassium‐salicylate C 7 H 5 O 3 K by high resolution X‐ray powder diffraction. The compounds are of interest for the understanding of the mechanism of Kolbe‐Schmitt type reactions. C 7 H 5 O 3 Rb ( I ) crystallizes in space group P2 1 /n, Z = 4, with unit cell parameters a = 7.2110(1) Å, b = 26.5258(3) Å, c = 4.23110(6) Å, β = 106.843(1)?, and V = 774.60(2) Å 3 . C 7 H 5 O 3 K ( II ) crystallizes in space group P&1macr;, Z = 2, with unit cell parameters a = 7.3575(2), b = 13.6399(3), c = 3.8622(1) Å, α = 95.955(4)?, β = 103.326(2)?, γ = 92.994(4)?, and V = 373.95(2) Å 3 . Both compounds exhibit similar crystal packing schemes and consist of layers of distorted RbO 8 resp. KO 7 polyhedra perpendicular to the b ‐axis and phenol rings almost perpendicular to the layers pointing up and down. The molecular structure is held together by van der Waals forces between the phenyl groups of different layers. The sample of C 7 H 5 O 3 K shows extremely anisotropic peak broadening and stacking faults which could not be satisfactory modeled by the available models.