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Neutron diffraction data were collected on urea at 60, 123 and 293 Κ, and the nuclear parameters were determined [/? (F) = 0.034,0.033 and 0.043 respectively]. The parameters at 293 Κ are compared with the neutron parameters of Pryor and Sanger by means of half normal plots and χ 2 tests, and the low-temperature parameters with the ls 2 -core parameters which were determined by Mullen and Hellner with X-ray data. Significant differences of0.0030 Â, on average, were found between the t/ 33 components from our low-temperature determination and from the Is 2 -core refinement. X-Ν and X-X(1 s 2 ) maps are calculated for about 100 Κ with two different scale factors and, after an assessment of all parameters, a "best" experimental deformation density is calculated. The effect of large librations of the Ν atom about the C-O axis (4.2 rms degrees) on the density distribution, and the effect of using not fully correct phases are discussed. The errors in the density distribution which are caused by errors in the X-ray data, in the scale factor and in the neutron parameters, are assessed to be 0.07 e -3 at the bond peaks, and 0.45 eA" 3 at the nuclear positions. The "best" experimental deformation density has higher bond peaks (except for the C-O bond) than a (published) theoretical difference density (4-31G basis), but lower peaks in the lone-pair regions of the oxygen atom and no polarization minimum at the oxygen atom.

which is probably Zr, the average number of short bonds is three. Zachariasen (1973) has discussed the radii of Pu and other actinide elements in their various phases and deduced the number of valence electrons. He defines the radius as r = Vial3/25/6 where V a is the mean atomic volume. For the present material V a = 22.42 A 3, r = 1.583 A and the mean valence is therefore 5.2 electrons. This value is the same as that of 7-Pu. AbstractThe room-temperature crystal structure of Schlippe's salt, space group P2t3, Z = 4, has been refined for Na3SbS 4. 9H20, a = 11.957 (3) A, from X-ray data to R r :-0.022, and for Na3SbS4.9D20, a = 11.959 (

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4-Methylpyridine (C6H7N) has been studied at 120 K by combined x-ray and neutron diffraction. It crystallizes in the space group I41a: a=7.618(5) Å, c=18.635(10) Å, and Z=8. The crystal structure was solved by direct methods and refined to RF =0.059 (x-ray data) and RF =0.035 (neutron data), respectively, after reducing the intensities of the meroedrically twinned crystals. The resulting X–N synthesis agrees well with the theoretically calculated (4-31G+BF) dynamic electron deformation density.

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2-Pyridone, C 5 H 5 NO, has been studied by single crystal diffraction at 295 Κ and 120 Κ using X-ray and neutron diffraction methods. The crystal structure of this compound was first studied by Penfold [Acta Crystallogr. 6, 591 -600 (1953)] but described in an unusual setting. We confirmed this structure at both temperatures and refined the structure in the usual setting. Deformation density studies based on the 120 Κ data were performed using the multipole and charge cloud models. They are compared with the theoretical (4 -31G + BF) dynamic deformation density.

The monoclinic phase of TCNE (C6N4) was submitted to a new X-ray and neutron diffraction analysis. Contrary to the results reported by Bekoe and Trueblood (1960) we found a slight disorder, such that 3.8 -5 % of the molecules are rotated about 90 degrees in the molecular plane around their center of gravity. The final i?-values are 0.035 for the X-rayand 0.033 for the neutron-data. The resulting X -N-map showed clearly resolved peaks, whose hights correspond well with theoretical calculations.