Table 3. Refinement data for the HT and LT phases, the former with ADP tensors of rank 2 to 4.

	HT phase			LT phase
Rank of ADP tensor	2	3	4	2
R [F 2 > 3σ(F 2)]	0.0471	0.0372	0.0313	0.0411
wR [F 2 > 3σ(F 2)]	0.1319	0.1031	0.0673	0.1145
R (all)	0.0741	0.0641	0.0585	0.0555
wR (all)	0.1436	0.1167	0.0762	0.1247
S	1.96	1.63	1.73	1.42
No. of parameters	117	237	417	698
Data-to-parameter ratio	20.2	9.9	5.7	24.2
Δρmax, Δρmin (e Å−3)	−0.20, 0.24	−0.16, 0.16	−0.12, 0.17	−0.24, 0.41