Crystal Structure of IrH(PH₃)₃(OH)⁺ and IrH(PH₃)₃(SH)⁺.

The molecular structures of the two complexes, IrH(PMe₃)₃(OH)⁺ (DUPSEM) [2] and IrH(PMe₃)₃(SH)⁺ (DUPSOW) [3], differ basically in the orientation of the X-H (X=O, S) group towards the Ir-H bond and in the Ir-X-H angle. In particular, for the IrH(PH₃)₃(OH)⁺ case this angle is unusually low, around 90°.

In Figure 1 and in Table 1 we show the molecular structures and relevant structural parameters, respectively. Due to the intriguing features of these structures, the nearest neighbour counter-ion is also represented since it is anticipated that it plays a strong role.

Figure 1: Comparison of the molecular structures of IrH(PMe₃)₃(OH)⁺ and IrH(PMe₃)₃(SH)⁺

Table 1: Structural Parameters for IrH(PMe₃)₃(OH)⁺ and IrH(PMe₃)₃(SH)⁺

	OH (Å)	SH (Å)		OH (°)	SH (°)
Ir - H2	1.711	1.642	H12 - O - Ir	91.1	104.6
Ir - O	2.119	2.437	O - Ir - H2	92.6	79.7
Ir - P3	2.257	2.299	H - Ir - P3	77.6	82.7
Ir - P7	2.370	2.378	P3 - Ir - P7	100.1	101.6
Ir - P13	2.337	2.354	P13 - Ir - P17	158.7	164.3
Ir - P17	2.337	2.343	-	-	-

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