Charge-density analysis of 1-nitroindoline: refinement quality using free R factors and restraints. Corrigendum

The D_e (dissociation energy) values in Table 6 of the article by Zarychta et al. [(2011). Acta Cryst. B67, 250–262] are corrected.

The D_e (dissociation energy) values in the last column of Table 6 of the article by Zarychta et al. (2011) were incorrectly given as negative values; they should all be positive. The correct table is given below.

Table 6
Topological characteristics of the electron density at all the hydrogen BCPs and O2⋯O2ⁱⁱⁱ short contact in 1-nitroindoline

G^CP, V^CP and E^CP are the kinetic, potential and total electronic energies (Abramov, 1997) at CPs; D_e is the dissociation energy. See Table 5 for a detailed description. Values in italics are from theoretical data.

Bond	d (Å)	r1 (Å)	r2 (Å)	ρ (e Å^−3)	∇^2ρcp (e Å^−5)	λ	λ2 (e Å^−5)	λ3	∊	G^CP	V^CP (kJ mol^−1 bohr ^−3)	E^CP	De (kJ mol^−1)
H6⋯O1	2.3057	1.3160	1.0047	0.1007	1.53	2.28	−0.37	−0.37	0.00	34.60	−27.50	7.10	13.75
	2.3325	1.3189	1.0402	0.0990	1.54	2.28	−0.36	−0.38	0.04	34.60	−27.20	7.40	13.60
H5⋯O1^i	2.6557	1.5091	1.1644	0.0363	0.60	0.83	−0.12	−0.12	0.04	12.10	−7.90	4.20	3.95
	2.7912	1.5538	1.2768	0.0291	0.51	0.67	−0.08	−0.09	0.04	10.00	−6.30	3.70	3.15
H6⋯O1^i	2.8520	1.5801	1.2841	0.0266	0.42	0.56	−0.06	−0.07	0.19	8.50	−5.30	3.20	2.65
	2.7264	1.5348	1.2421	0.0301	0.55	0.74	−0.09	−0.10	0.09	10.80	−6.80	4.00	3.40
H7B⋯O1^ii	2.4531	1.3985	1.0856	0.0662	0.94	1.42	−0.23	−0.25	0.08	20.40	−15.30	5.10	7.65
	2.5209	1.4065	1.1287	0.0690	0.94	1.39	−0.23	−0.23	0.00	20.70	−15.80	4.90	7.90
H3⋯O2^iii	2.4990	1.4470	1.0638	0.0502	0.81	1.16	−0.17	−0.18	0.02	16.80	−11.60	5.20	5.80
	2.6036	1.4614	1.1879	0.0388	0.80	1.09	−0.14	−0.15	0.02	15.90	−10.00	5.90	5.00
O2⋯O2^iv	2.8304	1.4153	1.4151	0.0732	1.21	1.59	−0.13	−0.25	0.49	26.00	−19.00	7.00	9.50
	2.8708	1.4355	1.4353	0.0677	1.13	1.48	−0.13	−0.22	0.42	24.00	−17.30	6.70	8.65
Symmetry transformations used to generate equivalent atoms: (i) 1-x, 2-y, -z; (ii) 1+x, y, z; (iii) x, -1+y, -1+z; (iv) 2-x, 2-y, 1-z.