Sikka, S. K. ; Momin, S. N. ; Rajagopal, H. ; Chidambaram, R. (1968) Neutron-diffraction refinement of the crystal structure of barium chlorate monohydrate Ba(ClO3)2-H2O Journal of Chemical Physics, 48 (5). 1883 -18839. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v48/i5/p1883_...
Related URL: http://dx.doi.org/10.1063/1.1668985
Abstract
A single-crystal neutron-diffraction study has been made to determine the shape and coordination of the water molecule in Ba(ClO3)2-H2O. The intensities of 557 neutron reflections-partial three-dimensional data with sinθ /λ ≤ 0.80-have been measured, and the structure has been refined to an R factor of 0.080. Although the earlier x-ray structure is basically correct, there are significant differences in the two sets of structural parameters. The structure contains Oω -H-O(2) hydrogen bonds of length 2.891± 0.014Å , in which the Oω-H distance is 0.958±0.011 Å (corrected for thermal motion) and the angle Oω-H---O(2) is 163.6±0.9°. The orientations of the interproton vectors found in the present study agree with those determined by the proton magnetic resonance method to within 2.5°.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
ID Code: | 86196 |
Deposited On: | 08 Mar 2012 11:22 |
Last Modified: | 08 Mar 2012 11:22 |
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