Table IV.

Crystal Lattice Parameter and Volumes Calculated from Crystal Simulations.

Compound	CSD ID	Note	A	% error	B	% error	C	% error	volume	% error
					N=6
allitol	ALITOL01	R factor 0.04	4.71		13.41		6.62		411.16
		Additive	4.96	5.35	13.81	3.03	6.82	3.14	445.30	8.30
		Drude	4.74	0.64	13.51	0.75	6.67	0.76	420.97	2.39
altritol	JOJZOX	R factor 0.03	4.90		5.18		16.26		409.11
		Additive	5.61	14.51	5.16	−0.39	16.11	−0.89	446.39	9.11
		Drude	4.92	0.41	5.20	0.58	16.34	0.49	415.11	1.47
galacticol	GALACT	R factor 0.05	8.45		11.50		9.04		808.64
		Additive	8.66	2.53	11.79	2.45	9.74	7.69	857.58	6.05
		Drude	8.50	0.59	11.58	0.70	9.10	0.66	825.20	2.05
glucitol	GLUCIT01	R factor 0.07	8.68		9.31		9.73		785.86
		Additive	8.71	0.44	9.48	1.84	10.11	3.89	834.77	6.22
		Drude	8.76	0.92	9.40	0.97	9.82	0.92	809.9	3.06
mannitol	DMANTL07 R factor 0.03		8.69		16.90		5.55		815.40
		Additive	8.96	3.07	17.22	1.91	5.61	1.03	865.23	6.11
		Drude	8.67	−0.23	16.85	−0.30	5.53	−0.36	808.54	−0.84
					N=5
arabitol	ARABOL	R factor 0.04	9.21		4.86		15.49		692.85
		Additive	9.36	1.59	4.95	2.00	15.39	−0.64	713.10	2.92
		Drude	9.14	−0.76	4.82	−0.82	15.37	−0.77	677.23	−2.25
ribitol	RIBTOL	R factor 0.06	8.99		4.95		15.73		694.11
		Additive	9.31	3.60	5.03	1.64	15.57	−1.04	720.91	3.86
		Drude	8.98	−0.11	4.94	−0.20	15.71	−0.13	692.12	−0.29
xylitol	XYLTOL01	R factor 0.05	8.27		8.90		8.91		655.43
		Additive	8.37	1.27	9.39	5.47	9.18	3.00	720.74	9.96
		Drude	8.35	0.97	8.99	1.01	9.00	1.01	676.08	3.15
					N=4
threitol	PAGDEG	R factor 0.05	10.10		10.10		4.84		427.60
		Additive	9.72	−3.66	9.72	−3.66	5.85	20.87	478.68	11.95
		Drude	10.19	0.89	10.19	0.89	4.88	0.83	439.18	2.71
					N=3
glycerol	GLCROL	R factor 0.12	7.00		9.96		6.29		438.54
		Additive	7.06	0.79	9.88	−0.78	6.82	8.43	474.91	8.30
		Drude	7.05	0.71	10.03	0.70	6.33	0.64	447.96	2.15
Average		Additive		2.95		1.35		4.55		7.28
		Drude		0.40		0.43		0.41		1.36
RMSE		Additive		5.35		2.70		7.76		7.74
		Drude		0.68		0.74		0.70		2.22