. 2024 Mar 1;11(Pt 2):249–259. doi: 10.1107/S2052252524001507

Table 1. Comparison of structures obtained from HAR refinement using atomic electron density represented (i) with numerical values on the integration grid (standard approach) (ii) with multipole expansion of the densities (up to L _max order of spherical harmonics).

Reported maximum difference in length of the covalent bond to atoms (max|ΔR _X—H|) and maximum rescaled overlapping coefficient (max η_r) for ADP (see text).

L _max	max\|ΔR _X—H\| (mÅ)			max η_r
	Xylitol	Carbamazepine	Urea	Xylitol	Carbamazepine	Urea
3	8.59	6.43	6.10	7.99	4.48	6.26
4	3.90	3.16	6.08	4.03	2.21	2.93
5	2.89	2.24	3.06	2.71	1.71	2.83
6	1.61	1.25	0.99	1.08	0.72	0.65
7	0.95	0.64	0.47	0.96	0.42	0.42
8	0.78	0.43	0.28	0.80	0.52	0.25
9	0.62	0.25	0.16	0.54	0.28	0.18

Table 1. Comparison of structures obtained from HAR refinement using atomic electron density represented (i) with numerical values on the integration grid (standard approach) (ii) with multipole expansion of the densities (up to L max order of spherical harmonics).

Table 1. Comparison of structures obtained from HAR refinement using atomic electron density represented (i) with numerical values on the integration grid (standard approach) (ii) with multipole expansion of the densities (up to L _max order of spherical harmonics).