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

Fit result

Overall status	Success
time	0.57 s
iterations	4
reduced χ²	4.17
Rwp	8.47 %
Rwp, d1a	6.98 %
Rwp, lab	12.01 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	pbso4	cell		length_a	Å	8.48009	8.48009	0.00013
2	pbso4	cell		length_b	Å	5.39828	5.39837	0.00009
3	pbso4	cell		length_c	Å	6.95985	6.95989	0.00011
4	pbso4	atom_site	Pb	fract_x		0.19	0.18751	0.00009	1.3% ↓
5	pbso4	atom_site	Pb	fract_z		0.17	0.16749	0.00012	1.5% ↓
6	pbso4	atom_site	S	fract_x		0.07	0.0648	0.0004	7.5% ↓
7	pbso4	atom_site	S	fract_z		0.68	0.6826	0.0006	0.4% ↑
8	pbso4	atom_site	O1	fract_x		0.91	0.9070	0.0003	0.3% ↓
9	pbso4	atom_site	O1	fract_z		0.6	0.5963	0.0003	0.6% ↓
10	pbso4	atom_site	O2	fract_x		0.19	0.1937	0.0003	1.9% ↑
11	pbso4	atom_site	O2	fract_z		0.54	0.5431	0.0003	0.6% ↑
12	pbso4	atom_site	O3	fract_x		0.08	0.08058	0.00016	0.7% ↑
13	pbso4	atom_site	O3	fract_y		0.03	0.0283	0.0003	5.6% ↓
14	pbso4	atom_site	O3	fract_z		0.81	0.8087	0.0002	0.2% ↓
15	d1a	peak		broad_gauss_u	deg²	0.294137	0.289	0.007	1.7% ↓
16	d1a	peak		broad_gauss_v	deg²	-0.657728	-0.630	0.016	4.3% ↑
17	d1a	peak		broad_gauss_w	deg²	0.535236	0.513	0.009	4.1% ↓
18	d1a	peak		mixing_eta_0		0.386906	0.388	0.011	0.2% ↑
19	d1a	peak		asym_beba_a0		-0.249462	-0.23	0.03	6.4% ↑
20	d1a	peak		asym_beba_b0		-0.0538432	-0.060	0.005	10.6% ↓
21	d1a	peak		asym_beba_a1		-0.536347	-0.68	0.07	26.1% ↓
22	d1a	peak		asym_beba_b1		0.0506495	0.038	0.013	24.3% ↓
23	d1a	instrument		calib_twotheta_offset	deg	0.0224514	0.017	0.003	26.4% ↓
24	d1a	linked_structure	pbso4	scale		1.21658	1.223	0.005	0.5% ↑
25	d1a	background	1	intensity		209.253	209	6
26	d1a	background	2	intensity		197.881	198	4	0.1% ↑
27	d1a	background	3	intensity		192.621	192	3	0.2% ↓
28	d1a	background	4	intensity		198.381	201.4	1.7	1.5% ↑
29	d1a	background	5	intensity		219.312	215.9	1.8	1.6% ↓
30	d1a	background	6	intensity		199.722	203.4	0.9	1.9% ↑
31	d1a	background	7	intensity		221.022	214.0	1.4	3.2% ↓
32	d1a	background	8	intensity		192.967	204	3	5.9% ↑
33	lab	peak		broad_gauss_u	deg²	0.0542558	0.056	0.003	2.4% ↑
34	lab	peak		broad_gauss_v	deg²	-0.0282662	-0.030	0.003	4.7% ↓
35	lab	peak		broad_gauss_w	deg²	0.0120915	0.0123	0.0005	1.5% ↑
36	lab	peak		mixing_eta_0		0.819768	0.829	0.012	1.2% ↑
37	lab	peak		asym_beba_a0		-0.179408	-0.175	0.010	2.7% ↑
38	lab	peak		asym_beba_b0		-0.0317128	-0.0304	0.0016	4.0% ↑
39	lab	instrument		calib_twotheta_offset	deg	-0.0386733	-0.0380	0.0013	1.6% ↑
40	lab	linked_structure	pbso4	scale		8.53×10⁻⁴	8.58×10⁻⁴	0.03×10⁻⁴	0.6% ↑
41	lab	background	1	coef		111.964	113.3	0.9	1.2% ↑
42	lab	background	2	coef		31.2556	36.0	1.3	15.2% ↑
43	lab	background	3	coef		13.9128	17.6	1.2	26.6% ↑
44	lab	background	4	coef		10.8916	14.7	1.1	35.1% ↑
45	lab	background	5	coef		-7.08178	-5.2	1.0	26.8% ↑
46	lab	background	6	coef		-6.70617	-4.9	1.0	27.2% ↑

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