Coordination polyhedra in crystals are identified by matching interbond angle matrices for observed and ideal polyhedra. An algorithm for permuting the N vertices of the observed polyhedron is described in which not all of the N! combinations are examined. The method has been used to identify a number of higher-coordination polyhedra.
A single-crystal neutron diffraction investigation of potassium sulphamate has been made in which the intensities of 501 reflexions were measured. The structure was refined by a least-squares technique with individual anisotropic temperature factors. The non-hydrogen atom positions obtained agree well with those of Jeffrey & Stadler (J. Chem. Soc. 1951, p. 1467. The hydrogen atom positions differ substantially from those postulated from the X-ray work and the nitrogen atom is in sp 3 configuration. The sulphamate ions are packed one above the other with hydrogen bonds linking them in infinite chains parallel to the c axis.
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