Table 2 Hydrogen parameters (Å, °) for the sulfate complexes of L calculated with DFT at M06-2X/6-31G(d,p).

Thiourea-bound [L(SO₄)]^2‒

N8H \(\cdots \) O6

2.935

1.908

174.1

N9H \(\cdots \) O3

2.784

1.758

170.4

N10H \(\cdots \) O3

2.935

1.908

174.1

N11H \(\cdots \) O5

2.784

1.758

170.4

N12H \(\cdots \) O5

2.935

1.908

174.1

N13H \(\cdots \) O6

2.784

1.758

170.4

Urea-bound [L(SO₄)]^2‒

N2H \(\cdots \) O4

2.789

1.799

160.8

N3H \(\cdots \) O5

2.847

1.839

164.6

N4H \(\cdots \) O4

2.778

1.786

161.1

N5H \(\cdots \) O6

2.869

1.869

162.7

N6H \(\cdots \) O4

2.775

1.785

160.6

N7H \(\cdots \) O7

2.869

1.866

163.7

[L(SO₄)₂]^4‒

N2H \(\cdots \) O8

2.678

1.643

168.8

N3H \(\cdots \) O10

2.883

1.989

144.4

N8H \(\cdots \) O6

2.934

1.998

150.3

N9H \(\cdots \) O6

2.701

1.675

166.2

N4H \(\cdots \) O8

2.678

1.643

168.8

N5H \(\cdots \) O9

2.883

1.989

144.4

N10H \(\cdots \) O7

2.934

1.998

150.3

N11H \(\cdots \) O7

2.701

1.675

166.2

N6H \(\cdots \) O8

2.678

1.643

168.8

N7H \(\cdots \) O11

2.883

1.989

144.4

N12H \(\cdots \) O5

2.934

1.998

150.3

N13H \(\cdots \) O5

2.701

1.675

166.2