Table 2. Statistical parameters of the refinements.

		PT-11(S-Ph)				PT-2(Cl)				PT-8(Br)			PT-10(I)
		HAR	XWR	MM	MM(freeXH)	HAR	XWR	MM	MM(freeXH)	HAR	XWR	MM	HAR	XWR	MM
Harmonic	R (%)	2.08	1.97	1.44	1.44	4.59	4.36	2.71	2.71	5.73	5.57	2.54	2.74	2.46	1.86
	wR (%)	2.77	2.65	4.71	4.71	3.37	3.18	6.11	6.11	2.94	2.82	4.60	2.72	2.33	4.43
	GOF	1.777	1.697	1.607	1.607	1.426	1.346	1.439	1.439	1.131	1.085	1.053	1.463	1.254	1.257
	ρmax	0.34	0.27	0.32	0.33	0.35	0.39	0.52	0.55	1.13	1.17	1.04	0.71	0.70	1.82
	ρmin	−0.18	−0.18	−0.21	−0.22	−0.49	−0.46	−0.62	−0.63	−1.23	−1.20	−1.92	−1.54	−1.14	−1.95
	χ2	3.16	2.88	n/a	n/a	2.03	1.82	n/a	n/a	1.28	1.18	n/a	2.14	1.57	n/a
	λmax	1.130	1.130	1.130	1.130	2.030	2.030	2.030	2.030	9.960	9.960	9.960	6.890	6.890	6.890
Anharmonic (n = 3)	R (%)	2.05	n/a	1.41	1.41	4.58	n/a	2.70	2.70	5.72	n/a	2.52	2.55	n/a	1.63
	wR (%)	2.73	n/a	4.62	4.62	3.35	n/a	6.08	6.08	2.92	n/a	4.56	2.52	n/a	3.90
	GOF	1.749	n/a	1.580	1.580	1.417	n/a	1.433	1.433	1.124	n/a	1.048	1.359	n/a	1.117
	ρmax	0.19	n/a	0.18	0.19	0.51	n/a	0.52	0.53	1.01	n/a	1.13	0.61	n/a	1.34
	ρmin	−0.16	n/a	−0.20	−0.21	−0.34	n/a	−0.51	−0.53	−1.08	n/a	−1.86	−0.80	n/a	−1.14
	χ2	3.06	n/a	n/a	n/a	2.01	n/a	n/a	n/a	1.26	n/a	n/a	1.85	n/a	n/a
Anharmonic (n = 3, 4)	R (%)	2.05	1.95	1.41	1.41	4.28	4.19	2.66	2.66	5.66	5.60	2.45	2.45	2.35	1.61
	wR (%)	2.72	2.61	4.62	4.62	3.17	3.06	6.01	6.01	2.87	2.75	4.40	2.47	2.27	3.87
	GOF	1.742	1.673	1.579	1.578	1.344	1.295	1.420	1.420	1.106	1.059	1.016	1.333	1.222	1.110
	ρmax	0.21	0.16	0.19	-0.21	0.32	0.32	0.56	0.57	0.95	0.92	1.13	0.67	0.66	1.27
	ρmin	−0.15	−0.13	−0.19	0.20	−0.31	−0.30	−0.41	−0.43	−0.98	−0.99	−1.57	−0.75	−0.69	−1.11
	χ2	3.03	2.80	n/a	n/a	1.81	1.68	n/a	n/a	1.22	1.12	n/a	1.78	1.50	n/a
	λmax	1.210	1.210	1.210	1.210	2.260	2.260	2.260	2.260	10.570	10.570	10.570	6.410	6.410	6.410