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Figure 4
The shortest intermolecular contacts and molecular rotation angle φ as a function of pressure in the 0.1 MPa/153 K (Kawaguchi et al., 1973BB22), 1.33 GPa/293 K and 1.63 GPa/293 K structures. The lines joining the points have been drawn only as a guide to the eye. Since the precision of the H-atom position refined from the X-ray diffraction data is lower than that of heavy atoms, the more reliable H atoms ideally located from the molecular geometry (dC—H = 0.97 Å) have been used to calculate the intermolecular contacts. The symmetry codes are: (i) [-{1\over 2}+x, {1\over 2}-y, -z] and [{1\over 2}+x, {1\over 2}-y, -z]; (ii) [1-x, y, {1\over 2}-z]; (iii) [{1\over 2}-x, -{1\over 2}+y, z]; (iv) [1-x, y, {1\over 2}-z]; (v) [x, -y, {1\over 2}+z]; (vi) [-{1\over 2}+x, -{1\over 2}+y, {1\over 2}-z].

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 61| Part 5| September 2005| Pages 595-600
doi:10.1107/S0108768105017374
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