title: 67Zn solid-state and single-crystal NMR spectroscopy and X-ray crystal structure of zinc formate dihydrate.
abstract: The crystal structure, quadrupole coupling parameters, and the orientation of the electric field gradient tensors for each site of zinc formate dihydrate have been determined. There are two distinct sites in the asymmetric unit: one containing four in-plane waters with two bridging formats, the other containing six bridging formates. The solid-state NMR lineshapes have been assigned to their respective sites by using isotopic labeling and cross-polarization methods. The hydrated site corresponds to the lineshape having a quadrupole coupling constant (Cq) of 9.6 MHz and the anhydrous site has a Cq of 6.2 MHz. The absence of chemical shielding contributions to the observed lineshapes has been verified with a high-field solid-state NMR experiment performed at 18.8 T.
authors.affiliation: Macromolecular Structure & Dynamics Directorate, WR Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
authors.forename: Andrew S
authors.initials: AS
authors.lastname: Lipton
authors.forename: Mark D
authors.initials: MD
authors.lastname: Smith
authors.forename: Richard D
authors.initials: RD
authors.lastname: Adams
authors.forename: Paul D
authors.initials: PD
authors.lastname: Ellis
mesh_terms: D018360:Crystallography, X-Ray; D005561:Formates / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008667:Metalloproteins / Q000737:chemistry; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry; D014867:Water / Q000737:chemistry; D015032:Zinc / Q000737:chemistry*; D015033:Zinc Isotopes
chemical_list: D005561:Formates; D008667:Metalloproteins; D009942:Organometallic Compounds; D015033:Zinc Isotopes; D014867:Water; D015032:Zinc