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. Author manuscript; available in PMC: 2010 Feb 2.
Published in final edited form as: Inorg Chem. 2009 Feb 2;48(3):971–977. doi: 10.1021/ic801617q

Table 3.

Molecule center to center distances and symmetry operators for [Fe(TPP)(NO)] in the I1̄ (33 K) and I4/m (293 K) phases from crystal 1.

symmetry
position		 x, y, z I1̄
Ct⋯Ct Å		 I4/m
Ct⋯Ct Å		 Difference
Å
x, y, z 1/2, 1/2, 0 0 0 0
x, y, z + 1 1/2, 1/2, 1 9.745 9.769 −0.024
x, y, z − 1 1/2, 1/2, −1 9.745 9.769 −0.024
−x, −y, −z 1, 1, 1/2 9.867 10.707 −0.840
−x − 1, −y − 1, −z − 1 0, 0, −1/2 9.867 10.707 −0.840
−x, −y −1, −z 1, 0, 1/2 10.973 10.707 0.266
−x − 1, −y, −z − 1 0, 1, −1/2 10.973 10.707 0.266
−x − 1, −y, −z 0, 1, 1/2 10.375 10.707 −0.332
−x, −y −1,−z − 1 1, 0, −1/2 10.375 10.707 −0.332
−x − 1, −y − 1, −z 0, 0, 1/2 11.256 10.707 0.549
−x, −y, −z − 1 1, 1, −1/2 11.256 10.707 0.549
x + 1, y, z 3/2, 1/2, 0 13.373 13.475 −0.102
x − 1, y, z −1/2, 1/2, 0 13.373 13.475 −0.102
x, y + 1, z 1/2, 3/2, 0 13.353 13.475 −0.122
x, y − 1, z 1/2, −1/2, 0 13.353 13.475 −0.122
a

(Ct⋯Ct in I1̄) − (Ct⋯Ct in I4/m).