Calculated and experimental geometries of the nickel(ll) and iron(II) complexes (bond lengths and angles in the coordination sphere; the standard deviations are calculated for all bond and torsional angles)

Complex

Method

r(M-N), A

Q (NMN), deg

s

bond angles

torsional angles

Ni(En) 2+

X-ray [22]

This work

Calculated in [5]

Calculated in [8]

2.12

2.12

2.12

2.13

81.9,171.8

82.4,171.2

84.3



2.2



5.2

Ni(Dien) 2+

X-ray [23]


This work


Calculated in [5]

Calculated in [8]

2.06, 2.14, 2.17


2.08, 2.14, 2.17


2.06,2.16

2.10,2.14,2.15

81.6, 87.6, 90.7, 96.5, 96.1, 162.5, 177.0

81.7, 86.8, 89.8,96.0,98.4, 162.2, 176.9

82.9




1.3




3.9

Ni(Dptn) 2+

X-ray [23]


This work

Calculated in [5]

2.12, 2.17, 2.23


2.12, 2.18, 2.21

2.11,2.20

87.8, 88.8, 89.4, 89.2, 91.5,91.3,92.9, 176.5

84.3, 86.6, 88.0, 88.9, 93.0, 94.6, 96.7, 174.7

91.2




2.8




6.0

Ni(Tn)32+

X-ray* [24]

This work

Calculated in [5]

Calculated in [8]

2.14, 2.16

2.14, 2.17

2.13, 2.16

2.16

88.1, 87.0, 90.4, 93.2, 176.0

87.7, 90.1, 90.7, 91.6, 177.6

85.1

Ni(Tacn) 2+

X-ray [25]

This work

Calculated in [5]

Calculated in [8]

2.10

2.10

2.09

2.12

82.6,95.6,99.4,177.1

83.4,93.7,99.6,175.6

84.5



1.0



1.5

Ni(Taptacn) 2+

X-ray [26]

This work

2.14

2.13, 2.15

83.3, 88.8, 92.4, 95.5, 175.8

82.7, 89.9, 93.3, 93.9, 175.0



1.6



2.4

Ni(Tacd) 2+

X-ray [27]

This work

2.10, 2.09

2.13, 2.13

82.7, 86.7

83.3, 88.2



1.1



1.8

Ni(Dipy)32+

X-ray [28]

This work

Calculated in [8]

2.09

2.09

2.08

78.6, 93.3, 94.4, 170.2

79.4, 91.2, 95.0, 172.0



1.1



6.1

Ni(Dipa) 2+

X-ray [29]

This work

Calculated in [8]

2.10, 2.11

2.07, 2.15

2.08, 2.11

77.9, 88.2, 91.8, 102.1, 180.0

77.9, 85.2, 94.8, 102.1, 180.0


1.2


2.7

Ni(Terpy) 2+

X-ray* [30]

This work

Calculated in [8]

2.02, 2.14

2.03, 2.14

2.06, 2.09

78, 92

77.1, 92.9

Ni(Tptcn) 2+

X-ray* [31]

This work

2.05, 2.11

2.05, 2.10

81.1, 83.4, 96.7, 98.7, 164.3

80.8, 83.9, 95.8, 100.7, 163.4

Fe(Tacn) 2+

X-ray* [32]

This work

2.03

2.02

84.2

85.7

Fe(Dipy)32+

X-ray [33]

This work

1.97

1.96

81.5,88.4,91.5,175.3

83.4,88.5,94.1,176.5



1.6



4.4

Fe(Terpy) 2+

X-ray [34]

This work

1.89, 1.99

1.91, 1.99

80.6,91.5,99.4,161.1,178.5

80.2, 91.6, 99.8, 160.5, 179.8



1.1



3.0

Fe(Phen) 2+

X-ray [35]

This work

1.97

1.96

83.0,91.7,92.8,173.9

82.4,89.7,94.1,175.0



1.5



2.4

Fe(Pic)32+

X-ray [36]

This work

1.97,2.02

1.98.2.01

81.6, 90.4, 93.3,94.4, 95.6,96.8, 168.3, 176.5

82.5, 90.5, 91.6, 94.7, 94.8, 96.2, 171.0, 174.7




1.3




3.2

Fe(Tptcn) 2+

X-ray* [37]

This work

1.98,2.00

1.97,2.00

83.1, 86.4, 94.8, 96.0, 169.0

82.9, 87.5, 92.2, 98.5, 168.4

Fe(Dipa) 2+

X-ray [29]

This work

1.95,2.00

1.96,2.00

80.8, 89.1, 94.0, 96.6, 97.6, 100.1, 173.9, 175.1

81.6, 87.8, 93.1, 97.7, 101.6, 95.3, 173.9, 178.6




1.4




1.5

Fe(Tpen) 2+

X-ray [38]

This work

1.99,2.00

1.96,2.02

81.3, 84.1, 87.3,92.0, 96.3, 111.5, 166.6, 179.0

81.4, 84.6, 86.4, 90.0, 100.0, 112.0, 165.3, 173.9




1.3




5.2

* Deviations not computed if the experimental data are scarce.