Skip to main content
. 2022 Apr 16;61(17):6624–6640. doi: 10.1021/acs.inorgchem.2c00526

Table 4. Reaction-Cavity Volumes (Vcav) per Complex Molecule Calculated for the Ground-State Crystal Structuresa.

compound Vcaav (Å3)
Ni-2a 38.4b
Ni-2b 27.7c/32.7d/34.9e
Cu-2a 37.1b
Cu-2b 33.6b
a

Computed with the MERCURY program (probe radius of 1.2 Å and grid spacing of 0.1 Å). Note that the standard deviation on Vcav was estimated to be ca. 0.5 Å.16

b

Data were collected at 100 K.

c

Symmetry-independent molecule A (data were collected at 160 K).

d

Symmetry-independent molecule B (data were collected at 160 K).

e

Data were collected at room temperature (only one molecule in the ASU).