ZnCu₃(OD)₆Cl₂ [R-3m]

Fit result

Overall status	Success
time	0.031 s
iterations	5
reduced χ²	2.15
Rwp	5.30 %
Rwp, hrpt	5.30 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	hs	cell		length_a	Å	6.86132	6.8640	0.0005
2	hs	cell		length_c	Å	14.1356	14.1417	0.0011
3	hs	atom_site	Zn	adp_iso	Å²	0.277189	0.23	0.07	18.5% ↓
4	hs	atom_site	Cu	adp_iso	Å²	1.52797	1.53	0.05
5	hs	atom_site	O	fract_x		0.206434	0.20656	0.00017	0.1% ↑
6	hs	atom_site	O	fract_z		0.0608895	0.06099	0.00014	0.2% ↑
7	hs	atom_site	O	adp_iso	Å²	1.0963	1.07	0.04	2.9% ↓
8	hs	atom_site	Cl	fract_z		0.196648	0.19672	0.00012
9	hs	atom_site	Cl	adp_iso	Å²	1.39934	1.38	0.04	1.4% ↓
10	hs	atom_site	H	fract_x		0.132577	0.13270	0.00016	0.1% ↑
11	hs	atom_site	H	fract_z		0.0896708	0.08961	0.00013	0.1% ↓
12	hs	atom_site	H	adp_iso	Å²	2.49678	2.46	0.05	1.5% ↓
13	hrpt	peak		broad_gauss_u	deg²	0.285104	0.315	0.012	10.5% ↑
14	hrpt	peak		broad_gauss_v	deg²	-0.268723	-0.31	0.02	13.6% ↓
15	hrpt	peak		broad_gauss_w	deg²	0.341901	0.351	0.009	2.7% ↑
16	hrpt	peak		mixing_eta_0		0.397446	0.395	0.010	0.7% ↓
17	hrpt	peak		asym_beba_a0		0	-0.16	0.03
18	hrpt	peak		asym_beba_b0		0	-0.042	0.005
19	hrpt	peak		asym_beba_a1		0	0.01	0.07
20	hrpt	peak		asym_beba_b1		0	0.038	0.010
21	hrpt	instrument		calib_twotheta_offset	deg	0.110031	0.143	0.008	29.8% ↑
22	hrpt	linked_structure	hs	scale		0.514046	0.511	0.003	0.5% ↓
23	hrpt	background	1	intensity		536.567	537	4	0.1% ↑
24	hrpt	background	2	intensity		425.519	425	3	0.1% ↓
25	hrpt	background	3	intensity		467.243	468	3	0.2% ↑
26	hrpt	background	4	intensity		482.134	483	3	0.1% ↑
27	hrpt	background	5	intensity		503.82	503	3	0.1% ↓
28	hrpt	background	6	intensity		489.858	490	3
29	hrpt	background	7	intensity		502.443	501	3	0.3% ↓
30	hrpt	background	8	intensity		533.516	531	4	0.6% ↓
31	hrpt	background	9	intensity		497.842	499	4	0.3% ↑
32	hrpt	background	10	intensity		517.885	519	10	0.1% ↑

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