Table 1. Relevant refined parameters for all measured temperatures.

The ADPs are those extracted from the WHCR procedure, while the agreement factors, multipole and topological parameters are the ones from refinement in XD2016.

Sample name	R(F 2) (%)	U iso (× 10−4 Å2)	Scale factor	κ	κ′	P 32− †	P 40	ρBCP (e Å−3)	∇2ρBCP (e Å−5)
100 K	0.84	16.54 (19)	0.9972 (8)	0.965 (4)	0.859 (15)	−0.38 (1)	−0.12 (2)	1.612 (0)	−12.459 (1)
200 K	0.59	17.50 (12)	0.9974 (6)	0.958 (3)	0.844 (12)	−0.37 (1)	−0.17 (2)	1.620 (0)	−13.019 (1)
300 K	0.72	18.02 (19)	0.9975 (7)	0.956 (4)	0.857 (14)	−0.37 (1)	−0.17 (2)	1.628 (0)	−13.429 (1)
300 K-after	0.69	18.55 (19)	0.9974 (7)	0.961 (3)	0.858 (12)	−0.37 (1)	−0.14 (2)	1.614 (0)	−12.797 (1)
400 K	0.70	19.83 (20)	0.9970 (8)	0.960 (4)	0.877 (14)	−0.37 (1)	−0.14 (2)	1.637 (0)	−13.538 (2)
500 K	0.58	22.51 (19)	0.9970 (6)	0.955 (3)	0.852 (11)	−0.37 (1)	−0.18 (2)	1.634 (0)	−13.596 (1)
600 K	0.61	24.57 (20)	0.9972 (6)	0.954 (3)	0.845 (11)	−0.36 (1)	−0.19 (2)	1.627 (0)	−13.489 (1)
700 K	0.47	26.91 (18)	0.9973 (6)	0.953 (3)	0.857 (10)	−0.39 (1)	−0.15 (2)	1.632 (0)	−13.539 (1)
800 K	0.55	30.74 (15)	0.9973 (6)	0.957 (3)	0.853 (10)	−0.38 (1)	−0.16 (2)	1.632 (0)	−13.484 (1)
900 K	0.60	33.73 (22)	0.9977 (6)	0.943 (3)	0.843 (9)	−0.39 (1)	−0.17 (2)	1.627 (0)	−13.724 (1)
1000 K	0.54	36.63 (24)	0.9980 (6)	0.945 (3)	0.849 (11)	−0.38 (1)	−0.16 (2)	1.623 (0)	−13.576 (1)

^†A right-handed coordinate system was used for the multipole model, which accounts for the negative sign compared with other studies, such as Bindzus et al. (2014 ▸) and Svane et al. (2021 ▸).