Neutron‐Diffraction Study of the Structure of Potassium Oxalate Monohydrate: Lone‐Pair Coordination of the Hydrogen‐Bonded Water Molecule in Crystals

1964 ◽  
Vol 41 (11) ◽  
pp. 3616-3622 ◽  
Author(s):  
R. Chidambaram ◽  
A. Sequeira ◽  
S. K. Sikka
Keyword(s):  
Neutron Diffraction ◽  
Water Molecule ◽  
Diffraction Study ◽  
Lone Pair ◽  
Neutron Diffraction Study ◽  
Potassium Oxalate ◽  
Hydrogen Bonded

Local pseudosymmetry of the water molecule in BaBr2 · 2H2O, a neutron diffraction study

1991 ◽  
Vol 197 (3-4) ◽  
Author(s):  
Th. Kellersohn ◽  
B. Engelen ◽  
H. D. Lutz ◽  
H. Bartl ◽  
B. P. Schweiss ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Water Molecule ◽  
Diffraction Study ◽  
Neutron Diffraction Study

AbstractBarium bromide dihydrate, BaBr

Et3NH+Co(CO)4-: hydrogen-bonded adduct or simple ion pair? Single-crystal neutron diffraction study at 15 K

1992 ◽  
Vol 11 (7) ◽  
pp. 2339-2341 ◽  
Author(s):  
Lee Brammer ◽  
Melinda C. McCann ◽  
R. Morris Bullock ◽  
Richard K. McMullan ◽  
Paul Sherwood
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Diffraction Study ◽  
Neutron Diffraction Study ◽  
Ion Pair ◽  
Hydrogen Bonded

A neutron diffraction study of mercury(II)chromate hemihydrate, HgCrO4 · 1/2 H2O

1975 ◽  
Vol 142 (3-4) ◽  
Author(s):  
Karin Aurivillius ◽  
Claes Stålhandske
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Water Molecule ◽  
Diffraction Study ◽  
Neutron Diffraction Study ◽  
Mercury Atom ◽  
Building Elements ◽  
Oxygen Atoms

AbstractThe crystal structure of mercury(II)chromate hemihydrate, HgCrOThe mercury atom is bonded only to two oxygen atoms, each belonging to a separate Chromate tetrahedron, at the distances 2.055(2) and 2.064(2) Å, the angle O–Hg–O being 179.95(5)°. As each Chromate group is bonded to two mercury atoms, fundamental building elements of the structure are endless chains of the composition (HgCrOIn the water molecule the distances O(W)–H (2 × ) and H–H are 0.945(4) and 1.487(6) Å respectively. The angle H–O(W)–H is 103.7(4)°. In the hydrogen bonds the distance O(W)–H…O between water and Chromate oxygen atoms is 2.961(2) Å with a distance H…O of 2.133(4) Å and an angle O(W)–H…O of 145.6(3)°.

Neutron diffraction study of the atomic and molecular motion in hexamethylenetetramine

1970 ◽  
Vol 26 (2) ◽  
pp. 263-271 ◽  
Author(s):  
J. A. K. Duckworth ◽  
B. T. M. Willis ◽  
G. S. Pawley
Keyword(s):  
Neutron Diffraction ◽  
Rigid Body ◽  
Diffraction Study ◽  
Probability Density ◽  
Molecular Motion ◽  
Lone Pair ◽  
Neutron Diffraction Study ◽  
Probability Density Functions ◽  
Thermal Motion ◽  
Density Functions

An accurate neutron diffraction study has been carried out on a single-crystal of hexamethylenetetramine and the measured Bragg intensities have been analysed for the effects of thermal motion. Four different models of the thermal motion have been used in a least-squares refinement of the data: (1) conventional model with ellipsoidal atomic probability density functions; (2) cumulant expansion model with the thermal motion of each atom represented by both second and third cumulant coefficients; (3) as model (1) but including the restriction imposed on the temperature factors by assuming rigid-body molecular motion; (4) as model (2) but including the rigid-body restriction. The best fit is given by model (2), which takes into account deviations from the ellipsoidal atomic probability density functions brought about by libration. Of the rigid-body models, refinement is better for (4) than for (3). Two parameters only, (u 2) and (ω 2) of paper I (Willis & Pawley, Acta Cryst. (1970), A26, 254) are needed to specify the atomic thermal motions for models (3) and (4), whereas nine parameters are required for model (1) and twenty for model (2). The lone-pair electrons of the nitrogen atom have been detected by combining, in a difference Fourier synthesis, the present data with the X-ray measurements of Becka & Cruickshank (Proc. Roy. Soc. A (1963), 273, 435).

Local pseudosymmetry of the water molecule in BaBr2 · 2H2O, a neutron diffraction study

1991 ◽  
Vol 197 (1-4) ◽  
Author(s):  
Th. Kellersohn ◽  
B. Engelen ◽  
H. D. Lutz ◽  
H. Bartl ◽  
B. P. Schweiss ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Water Molecule ◽  
Diffraction Study ◽  
Neutron Diffraction Study
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