PbSO₄ [Pnma] · Laboratory X-ray

Fit result

Overall status	Success
time	0.33 s
iterations	5
reduced χ²	2.98
Rwp	8.40 %
Rwp, lab	8.40 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	pbso4	cell		length_a	Å	8.48066	8.48076	0.00009
2	pbso4	cell		length_b	Å	5.39887	5.39887	0.00006
3	pbso4	cell		length_c	Å	6.96038	6.96038	0.00008
4	pbso4	atom_site	Pb	fract_x		0.187854	0.18793	0.00008
5	pbso4	atom_site	Pb	fract_z		0.167915	0.16739	0.00012	0.3% ↓
6	pbso4	atom_site	Pb	adp_iso	Å²	0.5	1.605	0.017	221.1% ↑
7	pbso4	atom_site	S	fract_x		0.0639057	0.0637	0.0005	0.3% ↓
8	pbso4	atom_site	S	fract_z		0.686597	0.6836	0.0006	0.4% ↓
9	pbso4	atom_site	S	adp_iso	Å²	0.5	1.03	0.08	105.2% ↑
10	pbso4	atom_site	O1	fract_x		0.906183	0.9076	0.0010	0.2% ↑
11	pbso4	atom_site	O1	fract_z		0.592835	0.5948	0.0012	0.3% ↑
12	pbso4	atom_site	O1	adp_iso	Å²	0.5	1.0	0.3	107.0% ↑
13	pbso4	atom_site	O2	fract_x		0.182115	0.1866	0.0012	2.4% ↑
14	pbso4	atom_site	O2	fract_z		0.553003	0.5382	0.0015	2.7% ↓
15	pbso4	atom_site	O2	adp_iso	Å²	0.5	1.4	0.3	184.1% ↑
16	pbso4	atom_site	O3	fract_x		0.0779209	0.0782	0.0007	0.4% ↑
17	pbso4	atom_site	O3	fract_y		0.0239803	0.0256	0.0010	6.7% ↑
18	pbso4	atom_site	O3	fract_z		0.814115	0.8145	0.0010
19	pbso4	atom_site	O3	adp_iso	Å²	0.5	1.28	0.14	156.1% ↑
20	lab	peak		broad_gauss_u	deg²	0.0560395	0.0204	0.0009	63.7% ↓
21	lab	peak		broad_gauss_v	deg²	-0.0313144	-0.0100	0.0011	68.1% ↑
22	lab	peak		broad_gauss_w	deg²	0.012881	0.0122	0.0003	5.1% ↓
23	lab	peak		mixing_eta_0		0.828256	0.710	0.007	14.2% ↓
24	lab	peak		asym_beba_a0		-0.20197	-0.206	0.006	2.2% ↓
25	lab	peak		asym_beba_b0		-0.0323428	-0.0323	0.0009	0.1% ↑
26	lab	instrument		calib_twotheta_offset	deg	-0.0326866	-0.0325	0.0009	0.7% ↑
27	lab	linked_structure	pbso4	scale		8.60×10⁻⁴	9.81×10⁻⁴	0.03×10⁻⁴	14.1% ↑
28	lab	background	1	coef		112.461	148.8	0.7	32.3% ↑
29	lab	background	2	coef		35.4766	78.7	0.9	121.9% ↑
30	lab	background	3	coef		16.9809	12.1	0.7	29.0% ↓
31	lab	background	4	coef		14.0412	4.5	0.7	68.1% ↓
32	lab	background	5	coef		-5.43151	-6.1	0.6	12.9% ↓
33	lab	background	6	coef		-5.36954	-12.3	0.6	129.1% ↓

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