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. 2021 May 1;8(Pt 3):351–361. doi: 10.1107/S2052252521000610

Table 3. Hirshfeld contact surfaces, derived ‘random contacts’ and ‘enrichment ratios’ for [Ni(L I,II)2] and [Cu(L I,II)2].

Fingerprint plots of the observed contacts are available in the Supporting information.

  [Ni(L I)2] [Cu(L I)2] [Ni(L II)2] [Cu(L II)2]
  H C N O Ni H C N O Cu H C N O Ni H C N O Cu
Contacts (C, %)  
H 67.2 66.3 58.8 62.2
C 23.9 0.0 24.3 0.0 33.5 0.1 28.9 1.1
N 2.0 0.2 0.0 2.1 0.2 0.0 2.3 0.0 0.0 1.1 1.5 0.0
O 5.6 0.0 0.0 0.0 5.5 0.0 0.0 0.0 4.8 0.0 0.0 0.0 0.9 1.6 0.0 0.4
M 1.2 0.0 0.0 0.0 0.0 1.6 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.0 0.8 1.5 0.0 0.0 0.0
Surface (S, %)
  83.6 12.1 1.1 2.8 0.6 83.1 12.3 1.2 2.8 0.8 79.4 16.9 1.2 2.4 0.3 78.1 17.9 1.3 1.7 1.2
Random contacts (R, %)  
H 69.9 69.1 63.0 61.0
C 20.2 1.5 20.4 1.5 28.8 2.9 28.0 3.2
N 1.8 0.3 0.0 2.0 0.3 0.0 1.9 0.4 0.0 2.0 0.5 0.0
O 4.7 0.7 0.1 0.1 4.7 0.7 0.1 0.1 3.8 0.8 0.1 0.1 2.7 0.6 0.0 0.0
M 1.0 0.1 0.0 0.0 0.0 1.3 0.2 0.0 0.0 0.0 0.5 0.1 0.0 0.0 0.0 1.9 0.4 0.0 0.0 0.0
Enrichment (E)
H 0.96 0.96 0.93 1.02
C 1.18 0.0 1.19 0.0 1.16 0.03 1.03 0.34
N 1.11 1.05 1.21 0.55
O 1.19 1.17 1.26 0.33
M 1.20 1.23 0.42

Values were obtained from CrystalExplorer 3.1 (Wolff et al., 2012).

The enrichment ratios were not computed when the random contacts were lower than 0.9%, as they are not meaningful (Jelsch et al., 2014).