. 2023 Sep 5;56(Pt 5):1322–1329. doi: 10.1107/S1600576723007215

Table 4. Selected quality indicators for the IAM refinement of structures 1 to 4 .

For the individual data sets, the values in the left-hand columns were evaluated using the complete data and the values on the right were evaluated from the multiplicity-equivalent data, with the given standard deviation stemming from the 100 draws used for the selection. Bond precisions σ(d) were evaluated for the following bond types – 1 Co—C, 2 Pt—Si, 3 W—O and 4 C—C – using our own implemented script.

		1		2		3		4
		[ScCoC₄]_n		[ScPt₉Si₃]_n		[Na₂WO₄·2H₂O]_n		L-Ala
R(F) (all data) (%)	Eiger2	0.97	0.930 (5)	3.04	3.029 (3)	1.92	2.079 (6)	3.34	3.221 (2)
R(F) (all data) (%)	Photon III	1.35	1.352 (15)	2.72	3.85 (3)	2.28	2.361 (6)	3.29	4.53 (4)

e _gross	Eiger2	9.8	5.70 (8)	424.5	419 (7)	143.7	143.0 (5)	10.3	8.45 (3)
e _gross	Photon III	10.3	9.52 (8)	395.7	518 (4)	173.2	149.3 (3)	10.8	11.20 (11)

σ(d) (mÅ)	Eiger2	0.6	0.6	0.9 (3)	0.9 (3)	0.6	0.6	0.7	0.7
σ(d) (mÅ)	Photon III	0.7	0.7	0.81 (16)	1.0 (3)	0.7	0.65 (5)	0.6	0.83 (5)