Table 1 The structural parameters of M2(DOBDC), π-O2, σ-O2 and the linker.

From: Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

 

Fe 2 (DOBDC)

π-O 2

σ-O 2

Quinole

Quinone

Zn 2 (DOBDC) 33

Mg 2 (DOBDC) 33

Oa—Ob

1.23* (1.21†)

1.32* (1.25‡)

1.61‡

    

M—M

2.70* (3.00‡)

3.20 (3.17)

2.95

  

2.97*

2.94*

C0—O′′′

1.27 (1.27)

1.27 (1.28)

1.45

    

C0—O′′

1.31 (1.32)

1.29 (1.27)

1.29

    

C0—C2

1.46 (1.53)

1.49 (1.53)

1.46

1.46* (1.48§)

1.50*

1.48

1.48

C2—C3

1.40 (1.33)

1.40 (1.39)

1.37

1.40 (1.39)

1.35

1.40

1.40

H—C3

1.09 (0.94)

1.09 (1.05)

1.18

1.09 (0.93)

1.09

1.09

1.09

C3—C1

1.40 (1.50)

1.40 (1.40)

1.47

1.39 (1.38)

1.49

1.40

1.40

C1—O′

1.35 (1.36)

1.36 (1.38)

1.27

1.35 (1.37)

1.23

1.36

1.35

a=b

26.32 (26.16)

25.63 (25.52)

26.01

  

26.09

26.11

c

6.65 (6.84)

7.10 (6.97)

6.81

  

6.88

6.92

  1. The average bond lengths and the hexagonal unit cell lattice parameters are in Å. The atom labelling is deciphered in Fig. 1a.
  2. *The values calculated with PW91+U at U=0.
  3. †The experimental value for the free O225.
  4. ‡The values from powder neutron diffraction experiments9.
  5. §The values from X-ray diffraction experiments34.
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