TABLE S7
Bond lengths (Å) and angles (°) for Fe, Co and Ni sulfoxide complexes a
O-bonded sulfoxides
| M | M-O | S-O | S-C | M-O-S | C-S-C | O-S-C | Ref. |
| Fe(0) 1 | 2.064(9) | 1.528(8) | 1.797(9) | 109.9(4) | 90.3(6) | 100.3(4) | 213 |
| 1.80(2) | 100.9(6) | ||||||
| Fe(II) 2 | 2.102(3) | 1.527(3) | 1.768(6) | 120.6(2) | 98.8(3) | 105.8(2) | 215 |
| 1.795(6) | 103.4(2) | ||||||
| 2.149(3) | 1.535(3) | 1.795(6) | 120.5(2) | 98.4(3) | 104.0(2) | ||
| 1.784(6) | 105.7(2) | ||||||
| 2.132(3) | 1.512(3) | 1.783(5) | 123.6(2) | 98.1(3) | 104.0(2) | ||
| 1.793(7) | 105.4(3) | ||||||
| Fe(III) 3 | 2.006(6) | 1.541(6) | 1.80(1) | 124.5(4) | 99.4(5) | 103.5(5) | 217 |
| 1.80(2) | 103.7(4) | ||||||
| 4 | 2.087(3) | 1.528(3) | 1.808(5) | 128.1(2) | 91.2(2) | 104.4(2) | 221 |
| 1.784(6) | 107.1(2) | ||||||
| 2.069(3) | 1.515(3) | 1.915(8) | 122.4(2) | 96.7(3) | 102.8(2) | ||
| 1.54(1) | 106.1(3) | ||||||
| Co(II) 5 | 2.10(1) | 1.52(1) | 1.73(3) | 125.3(5) | 86(1) | 109(1) | 222 |
| 1.96(3) | 97.3(9) | ||||||
| 2.10(1) | 1.51(1) | 1.79(2) | 121.3(6) | 101(1) | 104(1) | ||
| 1.80(2) | 104.9(8) | ||||||
| 2.06(1) | 1.50(1) | 1.90(3) | 121.5(7) | 99(1) | 97(1) | ||
| 1.81(3) | 101(1) | ||||||
| 2.08(1) | 1.51(1) | 1.77(2) | 124.0(6) | 99(1) | 105.7(8) | ||
| 1.80(2) | 106.1(8) | ||||||
| 2.08(1) | 1.54(1) | 1.87(2) | 119.5(7) | 105(1) | 101.1(9) | ||
| 1.73(3) | 104(1) | ||||||
| 2.09(1) | 1.57(1) | 1.74(2) | 114.1(7) | 99(1) | 105.6(9) | ||
| 1.79(3) | 104(1) | ||||||
| 6 | 2.08(1) | 1.49(1) | 1.86(4) | 121.4(8) | 99(1) | 111(1) | 223 |
| 1.73(3) | 103(1) | ||||||
| 2.11(2) | 1.53(2) | 1.74(3) | 117.3(9) | 102(2) | 102(1) | ||
| 1.82(3) | 112(1) | ||||||
| Co(III) 7 | 1.91(1) | 1.52(1) | 1.78(3) | 137.4(7) | 100(1) | 103.7(8) | 224 |
| 1.79(2) | 103.8(9) | ||||||
| Ni(II) 8 | 2.096(2) | 1.519(2) | 1.759(4) | 122.6(2) | 98.5(3) | 105.0(2) | 229 |
| 1.763(5) | 104.0(2) | ||||||
| 9 | 2.109(2) | 1.523(2) | 1.790(4) | 125.9(1) | 98.3(2) | 102.7(1) | 229 |
| 1.772(4) | 106.2(1) |
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| n | 17 | 16 | 17 | 15 | 34 | |
| s | 0.018 | 0.073 | 5.0 | 3.9 | 3.0 | |
| <x>s | 1.523 | 1.78 | 123 | 98 | 104.4 | |
| s(<x>s) | 0.004 | 0.02 | 1 | 1 | 0.5 |
S-bonded sulfoxides
| M | M-S | S-O | S-C | M-S-O | M-S-C | C-S-C | O-S-C | Ref. |
| Fe(II) 10 | 2.308(4) | 1.47(1) | 1.86(1) | 114.2(5) | 114.5(6) | 96.6(8) | 108.8(7) | 16 |
| 1.84(2) | 116.3(7) | 104.4(8) | ||||||
| 11 | 2.201(2) | 1.457(7) | 1.79(1) | 118.6(3) | 112.9(4) | 96.3(5) | 106.2(4) | 214 |
| 1.80(1) | 113.0(3) | 107.4(5) |
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| n | 2 | 3 | 2 | 4 | 2 | 4 | |
| s | 0.009 | 0.038 | 3.1 | 1.6 | 0.21 | 1.9 | |
| <x>s | 1.464 b | 1.82 | 116 | 114.0 | 96.4 b | 106.7 | |
| s(<x>s) | 0.007 | 0.02 | 2 | 0.8 | 0.1 | 0.9 |
a Figures in italics are not included in the calculation of the mean, referring to cyclic sulfoxides. b Unweighted mean.
1 Fe(CO)3(DHSO). 2 [Fe(DMSO)6][FeCl2(MoS4)]. 3 [trans-FeCl2(DMSO)4][FeCl4]. 4 [trans-Fe(TMSO)2(tetraphenylporphyrin)][ClO4]. 5 [Co(DMSO)6)][CoCl4]. 6 CoHg(SCN)4(DMSO)2. 7 [Co(ethanediamine)2(CASO)][I]3. 8 [trans-Ni(NCS)2(4-phenylpyridine)2(DMSO)2]. 9 [trans-NiCl2(4-benzylpyridine)2(DMSO)2]. 10 trans-Fe(DMSO)(phtalocyaninato)·2DMSO. 11 [(Ph3P)2N]2[(Ph3SnCl)2(m-NC)2Fe(DMSO)2].
