PbSO₄ [Pnma] · D1A @ ILL and laboratory X-ray

Fit result

Overall status	Success
time	0.45 s
iterations	5
reduced χ²	1.96
Rwp	5.80 %
Rwp, d1a	4.50 %
Rwp, lab	8.71 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	pbso4	cell		length_a	Å	8.48009	8.47996	0.00009
2	pbso4	cell		length_b	Å	5.39837	5.39812	0.00006
3	pbso4	cell		length_c	Å	6.95989	6.95959	0.00008
4	pbso4	atom_site	Pb	fract_x		0.187509	0.18769	0.00007	0.1% ↑
5	pbso4	atom_site	Pb	fract_z		0.16749	0.16739	0.00009	0.1% ↓
6	pbso4	atom_site	Pb	adp_iso	Å²	0.5	1.570	0.015	213.9% ↑
7	pbso4	atom_site	S	fract_x		0.0647581	0.0649	0.0003	0.2% ↑
8	pbso4	atom_site	S	fract_z		0.682605	0.6827	0.0004
9	pbso4	atom_site	S	adp_iso	Å²	0.5	0.71	0.04	41.3% ↑
10	pbso4	atom_site	O1	fract_x		0.906975	0.90789	0.00019	0.1% ↑
11	pbso4	atom_site	O1	fract_z		0.59632	0.5953	0.0002	0.2% ↓
12	pbso4	atom_site	O1	adp_iso	Å²	0.5	2.16	0.04	331.9% ↑
13	pbso4	atom_site	O2	fract_x		0.193666	0.19423	0.00019	0.3% ↑
14	pbso4	atom_site	O2	fract_z		0.54305	0.5437	0.0003	0.1% ↑
15	pbso4	atom_site	O2	adp_iso	Å²	0.5	1.72	0.04	244.5% ↑
16	pbso4	atom_site	O3	fract_x		0.0805826	0.08089	0.00012	0.4% ↑
17	pbso4	atom_site	O3	fract_y		0.0283147	0.02730	0.00016	3.6% ↓
18	pbso4	atom_site	O3	fract_z		0.808713	0.80928	0.00015	0.1% ↑
19	pbso4	atom_site	O3	adp_iso	Å²	0.5	1.52	0.03	204.5% ↑
20	d1a	peak		broad_gauss_u	deg²	0.289113	0.269	0.005	6.9% ↓
21	d1a	peak		broad_gauss_v	deg²	-0.629702	-0.639	0.010	1.5% ↓
22	d1a	peak		broad_gauss_w	deg²	0.513301	0.541	0.006	5.4% ↑
23	d1a	peak		mixing_eta_0		0.387867	0.319	0.008	17.7% ↓
24	d1a	peak		asym_beba_a0		-0.233388	0.11	0.03	148.0% ↑
25	d1a	peak		asym_beba_b0		-0.0595429	-0.016	0.004	72.8% ↑
26	d1a	peak		asym_beba_a1		-0.676249	-1.28	0.06	89.9% ↓
27	d1a	peak		asym_beba_b1		0.0383474	-0.049	0.011	228.7% ↓
28	d1a	instrument		calib_twotheta_offset	deg	0.0165335	-0.0032	0.0018	119.1% ↓
29	d1a	linked_structure	pbso4	scale		1.22265	1.524	0.006	24.7% ↑
30	d1a	background	1	intensity		209.176	210	4	0.2% ↑
31	d1a	background	2	intensity		198.077	197	3	0.6% ↓
32	d1a	background	3	intensity		192.244	195.4	1.8	1.6% ↑
33	d1a	background	4	intensity		201.403	191.0	1.2	5.1% ↓
34	d1a	background	5	intensity		215.871	197.9	1.3	8.3% ↓
35	d1a	background	6	intensity		203.44	202.1	0.7	0.7% ↓
36	d1a	background	7	intensity		214.046	251.9	1.0	17.7% ↑
37	d1a	background	8	intensity		204.333	239.7	1.7	17.3% ↑
38	lab	peak		broad_gauss_u	deg²	0.055562	0.0192	0.0010	65.4% ↓
39	lab	peak		broad_gauss_v	deg²	-0.0296058	-0.0069	0.0012	76.6% ↑
40	lab	peak		broad_gauss_w	deg²	0.0122775	0.0112	0.0004	8.5% ↓
41	lab	peak		mixing_eta_0		0.829367	0.706	0.008	14.9% ↓
42	lab	peak		asym_beba_a0		-0.174566	-0.164	0.007	6.2% ↑
43	lab	peak		asym_beba_b0		-0.0304324	-0.0314	0.0010	3.3% ↓
44	lab	instrument		calib_twotheta_offset	deg	-0.0380492	-0.0417	0.0009	9.5% ↓
45	lab	linked_structure	pbso4	scale		8.58×10⁻⁴	9.76×10⁻⁴	0.03×10⁻⁴	13.7% ↑
46	lab	background	1	coef		113.335	148.2	0.7	30.8% ↑
47	lab	background	2	coef		36.0043	77.6	1.0	115.4% ↑
48	lab	background	3	coef		17.6067	13.0	0.8	26.0% ↓
49	lab	background	4	coef		14.7191	5.3	0.8	64.0% ↓
50	lab	background	5	coef		-5.18561	-5.9	0.7	13.2% ↓
51	lab	background	6	coef		-4.88109	-11.5	0.7	134.7% ↓

startthe value before the fit
valuethe fitted value
s.u.its standard uncertainty
changehow far the fit moved it, in % of the start: ↑ up, ↓ down