Taurine [P2₁/c] · SENJU @ J-PARC

Fit result

Overall status	Success
time	0.04 s
iterations	4
reduced χ²	54.49
R(F²)	22.75 %
wR(F²)	17.04 %

Fitted parameters

#	datablock	category	entry	parameter	units	start	value	s.u.	change
1	taurine	atom_site	S1	fract_x		0.208	0.2028	0.0018	2.5% ↓
2	taurine	atom_site	S1	fract_y		0.34676	0.3480	0.0010	0.4% ↑
3	taurine	atom_site	S1	fract_z		0.35118	0.3512	0.0011
4	taurine	atom_site	S1	adp_iso	Å²	1.60519	1.36	0.17	15.4% ↓
5	taurine	atom_site	O1	fract_x		0.33902	0.3383	0.0012	0.2% ↓
6	taurine	atom_site	O1	fract_y		0.23701	0.2419	0.0006	2.1% ↑
7	taurine	atom_site	O1	fract_z		0.35341	0.3540	0.0007	0.2% ↑
8	taurine	atom_site	O1	adp_iso	Å²	2.87545	2.68	0.12	6.8% ↓
9	taurine	atom_site	O2	fract_x		-0.06427	-0.0634	0.0012	1.3% ↑
10	taurine	atom_site	O2	fract_y		0.33875	0.3384	0.0007	0.1% ↓
11	taurine	atom_site	O2	fract_z		0.29137	0.2905	0.0007	0.3% ↓
12	taurine	atom_site	O2	adp_iso	Å²	2.80903	2.81	0.13	0.1% ↑
13	taurine	atom_site	O3	fract_x		0.23286	0.2339	0.0011	0.4% ↑
14	taurine	atom_site	O3	fract_y		0.40985	0.4104	0.0006	0.1% ↑
15	taurine	atom_site	O3	fract_z		0.51108	0.5108	0.0006	0.1% ↓
16	taurine	atom_site	O3	adp_iso	Å²	2.17101	2.14	0.11	1.2% ↓
17	taurine	atom_site	N1	fract_x		0.2644	0.2636	0.0008	0.3% ↓
18	taurine	atom_site	N1	fract_y		0.62996	0.6301	0.0004
19	taurine	atom_site	N1	fract_z		0.33658	0.3324	0.0004	1.2% ↓
20	taurine	atom_site	N1	adp_iso	Å²	1.93885	1.86	0.07	4.3% ↓
21	taurine	atom_site	H1	fract_x		0.17	0.179	0.003	5.6% ↑
22	taurine	atom_site	H1	fract_y		0.5995	0.5999	0.0011	0.1% ↑
23	taurine	atom_site	H1	fract_z		0.43173	0.4320	0.0014	0.1% ↑
24	taurine	atom_site	H1	adp_iso	Å²	3.38438	4.0	0.3	16.9% ↑
25	taurine	atom_site	H2	fract_x		0.19405	0.192	0.002	1.3% ↓
26	taurine	atom_site	H2	fract_y		0.70895	0.7075	0.0011	0.2% ↓
27	taurine	atom_site	H2	fract_z		0.30623	0.3077	0.0013	0.5% ↑
28	taurine	atom_site	H2	adp_iso	Å²	3.89871	3.7	0.3	6.0% ↓
29	taurine	atom_site	H3	fract_x		0.45233	0.454	0.003	0.3% ↑
30	taurine	atom_site	H3	fract_y		0.63476	0.6340	0.0011	0.1% ↓
31	taurine	atom_site	H3	fract_z		0.36061	0.3629	0.0014	0.6% ↑
32	taurine	atom_site	H3	adp_iso	Å²	3.39808	4.0	0.3	18.7% ↑
33	taurine	atom_site	C1	fract_x		0.33574	0.3402	0.0010	1.3% ↑
34	taurine	atom_site	C1	fract_y		0.43812	0.4377	0.0005	0.1% ↓
35	taurine	atom_site	C1	fract_z		0.19983	0.2002	0.0006	0.2% ↑
36	taurine	atom_site	C1	adp_iso	Å²	1.65551	1.63	0.09	1.8% ↓
37	taurine	atom_site	H11	fract_x		0.53973	0.540	0.003	0.1% ↑
38	taurine	atom_site	H11	fract_y		0.4432	0.4442	0.0011	0.2% ↑
39	taurine	atom_site	H11	fract_z		0.23493	0.2356	0.0012	0.3% ↑
40	taurine	atom_site	H11	adp_iso	Å²	3.79561	3.3	0.3	12.3% ↓
41	taurine	atom_site	H12	fract_x		0.32105	0.326	0.003	1.4% ↑
42	taurine	atom_site	H12	fract_y		0.39069	0.3921	0.0010	0.4% ↑
43	taurine	atom_site	H12	fract_z		0.08168	0.0805	0.0012	1.4% ↓
44	taurine	atom_site	H12	adp_iso	Å²	3.245	3.3	0.3	2.5% ↑
45	taurine	atom_site	C2	fract_x		0.20803	0.2079	0.0011	0.1% ↓
46	taurine	atom_site	C2	fract_y		0.55562	0.5562	0.0005	0.1% ↑
47	taurine	atom_site	C2	fract_z		0.18084	0.1800	0.0006	0.5% ↓
48	taurine	atom_site	C2	adp_iso	Å²	1.99837	2.04	0.10	1.9% ↑
49	taurine	atom_site	H21	fract_x		0.28448	0.283	0.003	0.4% ↓
50	taurine	atom_site	H21	fract_y		0.59948	0.6003	0.0011	0.1% ↑
51	taurine	atom_site	H21	fract_z		0.07592	0.0771	0.0014	1.5% ↑
52	taurine	atom_site	H21	adp_iso	Å²	4.01787	3.7	0.3	8.3% ↓
53	taurine	atom_site	H22	fract_x		0.00169	0.003	0.003	92.0% ↑
54	taurine	atom_site	H22	fract_y		0.54787	0.5472	0.0011	0.1% ↓
55	taurine	atom_site	H22	fract_z		0.16446	0.1639	0.0014	0.3% ↓
56	taurine	atom_site	H22	adp_iso	Å²	4.15751	4.2	0.3	1.6% ↑
57	senju_1	linked_structure	taurine	scale		2.85885	2.89	0.08	1.0% ↑
58	senju_1	extinction		coefficient_11		0.0647229	0.064	0.005	0.8% ↓
59	senju_1	extinction		coefficient_22		0.0078208	0.0091	0.0015	16.3% ↑
60	senju_1	extinction		coefficient_33		0.0126525	0.013	0.003	5.4% ↑
61	senju_2	linked_structure	taurine	scale		3.68083	3.74	0.11	1.6% ↑
62	senju_3	linked_structure	taurine	scale		3.43129	3.46	0.09	0.8% ↑
63	senju_4	linked_structure	taurine	scale		2.79963	2.79	0.08	0.2% ↓
64	senju_5	linked_structure	taurine	scale		2.92207	2.98	0.09	2.0% ↑
65	senju_6	linked_structure	taurine	scale		3.02398	3.08	0.09	1.9% ↑

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