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. Author manuscript; available in PMC: 2009 Dec 3.
Published in final edited form as: J Am Chem Soc. 2008 Dec 3;130(48):16262–16273. doi: 10.1021/ja8044986

Table 5.

Comparison of the geometric parameters for L1 and L3 crystal structures and geometry optimized structures. All distances are in Angstroms and all angles in degrees.

L1 crystal optimized L3 crystal optimized
Cu-O 1.732 1.832 Cu-O 1.837 1.823
Cu-N4 2.043 2.100 Cu-N4 2.086 2.076
Cu-N6 1.994 1.952 Cu-N6 1.931 1.954
Cu-N8 2.023 2.009 Cu-N8 2.045 2.085
O-Cu-N4 120.076 107.238 O-Cu-N4 103.184 105.753
O-Cu-N6 129.873 141.642 O-Cu-N6 161.900 157.761
O-Cu-N8 121.043 119.425 O-Cu-N8 103.332 104.279
N4-Cu-N6 90.891 90.659 N4-Cu-N6 86.972 87.682
N4-Cu-N8 92.437 93.549 N4-Cu-N8 109.515 105.354
N6-Cu-N8 92.980 92.084 N6-Cu-N 86.897 88.609