Taurine [P2₁/c] · SENJU @ J-PARC

Fit result

Overall status	Success
time	0.13 s
iterations	4
reduced χ²	30.27
R(F²)	16.19 %
wR(F²)	12.19 %

Fitted parameters

#	datablock	category	entry	parameter	start	value	s.u.	change
1	taurine	atom_site	S1	fract_x	0.202775	0.2030	0.0014	0.1% ↑
2	taurine	atom_site	S1	fract_y	0.347978	0.3469	0.0008	0.3% ↓
3	taurine	atom_site	S1	fract_z	0.351157	0.3513	0.0009	0.1% ↑
4	taurine	atom_site	O1	fract_x	0.338327	0.3389	0.0009	0.2% ↑
5	taurine	atom_site	O1	fract_y	0.24191	0.2419	0.0005
6	taurine	atom_site	O1	fract_z	0.353979	0.3535	0.0006	0.1% ↓
7	taurine	atom_site	O2	fract_x	-0.0634115	-0.0642	0.0009	1.2% ↓
8	taurine	atom_site	O2	fract_y	0.338432	0.3386	0.0005	0.1% ↑
9	taurine	atom_site	O2	fract_z	0.2905	0.2915	0.0006	0.4% ↑
10	taurine	atom_site	O3	fract_x	0.233899	0.2328	0.0009	0.5% ↓
11	taurine	atom_site	O3	fract_y	0.410418	0.4099	0.0005	0.1% ↓
12	taurine	atom_site	O3	fract_z	0.510816	0.5111	0.0005
13	taurine	atom_site	N1	fract_x	0.263591	0.2644	0.0007	0.3% ↑
14	taurine	atom_site	N1	fract_y	0.630087	0.6299	0.0003
15	taurine	atom_site	N1	fract_z	0.332378	0.3315	0.0004	0.3% ↓
16	taurine	atom_site	H1	fract_x	0.179467	0.1702	0.0018	5.1% ↓
17	taurine	atom_site	H1	fract_y	0.599867	0.5995	0.0008	0.1% ↓
18	taurine	atom_site	H1	fract_z	0.43204	0.4320	0.0010
19	taurine	atom_site	H2	fract_x	0.191528	0.1941	0.0018	1.3% ↑
20	taurine	atom_site	H2	fract_y	0.707498	0.7090	0.0009	0.2% ↑
21	taurine	atom_site	H2	fract_z	0.307734	0.3062	0.0010	0.5% ↓
22	taurine	atom_site	H3	fract_x	0.453683	0.4524	0.0019	0.3% ↓
23	taurine	atom_site	H3	fract_y	0.633996	0.6347	0.0008	0.1% ↑
24	taurine	atom_site	H3	fract_z	0.362855	0.3610	0.0011	0.5% ↓
25	taurine	atom_site	C1	fract_x	0.340225	0.3406	0.0009	0.1% ↑
26	taurine	atom_site	C1	fract_y	0.437734	0.4382	0.0004	0.1% ↑
27	taurine	atom_site	C1	fract_z	0.200245	0.1998	0.0005	0.2% ↓
28	taurine	atom_site	H11	fract_x	0.540294	0.5403	0.0018
29	taurine	atom_site	H11	fract_y	0.44424	0.4432	0.0009	0.2% ↓
30	taurine	atom_site	H11	fract_z	0.235648	0.2353	0.0011	0.2% ↓
31	taurine	atom_site	H12	fract_x	0.325532	0.3205	0.0019	1.6% ↓
32	taurine	atom_site	H12	fract_y	0.392097	0.3908	0.0008	0.3% ↓
33	taurine	atom_site	H12	fract_z	0.0805232	0.0815	0.0010	1.2% ↑
34	taurine	atom_site	C2	fract_x	0.207888	0.2081	0.0009	0.1% ↑
35	taurine	atom_site	C2	fract_y	0.556193	0.5557	0.0004	0.1% ↓
36	taurine	atom_site	C2	fract_z	0.179986	0.1810	0.0005	0.5% ↑
37	taurine	atom_site	H21	fract_x	0.283417	0.284	0.002	0.3% ↑
38	taurine	atom_site	H21	fract_y	0.600332	0.5997	0.0009	0.1% ↓
39	taurine	atom_site	H21	fract_z	0.0770843	0.0759	0.0010	1.6% ↓
40	taurine	atom_site	H22	fract_x	0.00324431	0.002	0.002	49.0% ↓
41	taurine	atom_site	H22	fract_y	0.547151	0.5476	0.0009	0.1% ↑
42	taurine	atom_site	H22	fract_z	0.163925	0.1645	0.0011	0.4% ↑
43	taurine	atom_site_aniso	S1	adp_11	0.0122703	0.006	0.003	50.3% ↓
44	taurine	atom_site_aniso	S1	adp_22	0.00249854	0.0013	0.0007	46.7% ↓
45	taurine	atom_site_aniso	S1	adp_33	0.00555277	0.0087	0.0013	57.4% ↑
46	taurine	atom_site_aniso	S1	adp_12	0	4×10⁻⁴	10×10⁻⁴
47	taurine	atom_site_aniso	S1	adp_13	5.77×10⁻⁴	0.0019	0.0015	229.8% ↑
48	taurine	atom_site_aniso	S1	adp_23	0	-4×10⁻⁴	7×10⁻⁴
49	taurine	atom_site_aniso	O1	adp_11	0.0242183	0.024	0.003	1.0% ↓
50	taurine	atom_site_aniso	O1	adp_22	0.00493148	0.0028	0.0005	43.0% ↓
51	taurine	atom_site_aniso	O1	adp_33	0.0109597	0.0134	0.0008	22.6% ↑
52	taurine	atom_site_aniso	O1	adp_12	0	0.0045	0.0007
53	taurine	atom_site_aniso	O1	adp_13	0.00113959	0.0063	0.0010	454.5% ↑
54	taurine	atom_site_aniso	O1	adp_23	0	7×10⁻⁴	4×10⁻⁴
55	taurine	atom_site_aniso	O2	adp_11	0.0254196	0.0109	0.0018	57.0% ↓
56	taurine	atom_site_aniso	O2	adp_22	0.0051761	0.0036	0.0005	29.9% ↓
57	taurine	atom_site_aniso	O2	adp_33	0.0115034	0.0183	0.0010	58.8% ↑
58	taurine	atom_site_aniso	O2	adp_12	0	-0.0017	0.0007
59	taurine	atom_site_aniso	O2	adp_13	0.00119611	-0.0013	0.0010	210.9% ↓
60	taurine	atom_site_aniso	O2	adp_23	0	-0.0015	0.0005
61	taurine	atom_site_aniso	O3	adp_11	0.0193767	0.021	0.003	10.2% ↑
62	taurine	atom_site_aniso	O3	adp_22	0.0039456	0.0041	0.0005	3.2% ↑
63	taurine	atom_site_aniso	O3	adp_33	0.0087687	0.0071	0.0007	18.7% ↓
64	taurine	atom_site_aniso	O3	adp_12	0	4×10⁻⁴	7×10⁻⁴
65	taurine	atom_site_aniso	O3	adp_13	9.12×10⁻⁴	0.0025	0.0009	170.2% ↑
66	taurine	atom_site_aniso	O3	adp_23	0	-8×10⁻⁴	4×10⁻⁴
67	taurine	atom_site_aniso	N1	adp_11	0.0167624	0.0166	0.0013	1.1% ↓
68	taurine	atom_site_aniso	N1	adp_22	0.00341327	0.0026	0.0003	23.6% ↓
69	taurine	atom_site_aniso	N1	adp_33	0.00758565	0.0084	0.0005	11.3% ↑
70	taurine	atom_site_aniso	N1	adp_12	0	6×10⁻⁴	5×10⁻⁴
71	taurine	atom_site_aniso	N1	adp_13	7.89×10⁻⁴	0.0027	0.0006	247.8% ↑
72	taurine	atom_site_aniso	N1	adp_23	0	10×10⁻⁵	30×10⁻⁵
73	taurine	atom_site_aniso	H1	adp_11	0.0357617	0.045	0.005	27.2% ↑
74	taurine	atom_site_aniso	H1	adp_22	0.00728201	0.0064	0.0010	12.3% ↓
75	taurine	atom_site_aniso	H1	adp_33	0.0161836	0.0129	0.0015	20.2% ↓
76	taurine	atom_site_aniso	H1	adp_12	0	-0.0060	0.0015
77	taurine	atom_site_aniso	H1	adp_13	0.00168275	0.012	0.003	633.1% ↑
78	taurine	atom_site_aniso	H1	adp_23	0	-1×10⁻⁵	90×10⁻⁵
79	taurine	atom_site_aniso	H2	adp_11	0.0330987	0.038	0.005	16.1% ↑
80	taurine	atom_site_aniso	H2	adp_22	0.00673975	0.0033	0.0009	51.4% ↓
81	taurine	atom_site_aniso	H2	adp_33	0.0149784	0.0159	0.0014	6.3% ↑
82	taurine	atom_site_aniso	H2	adp_12	0	-2×10⁻⁴	14×10⁻⁴
83	taurine	atom_site_aniso	H2	adp_13	0.00155745	-6×10⁻⁴	19×10⁻⁴	139.6% ↓
84	taurine	atom_site_aniso	H2	adp_23	0	6×10⁻⁴	9×10⁻⁴
85	taurine	atom_site_aniso	H3	adp_11	0.0364363	0.026	0.005	28.0% ↓
86	taurine	atom_site_aniso	H3	adp_22	0.00741939	0.0052	0.0010	29.3% ↓
87	taurine	atom_site_aniso	H3	adp_33	0.0164889	0.0191	0.0017	15.6% ↑
88	taurine	atom_site_aniso	H3	adp_12	0	4×10⁻⁴	14×10⁻⁴
89	taurine	atom_site_aniso	H3	adp_13	0.0017145	0.002	0.002	21.9% ↑
90	taurine	atom_site_aniso	H3	adp_23	0	-0.0052	0.0009
91	taurine	atom_site_aniso	C1	adp_11	0.0146931	0.0179	0.0017	22.1% ↑
92	taurine	atom_site_aniso	C1	adp_22	0.0029919	0.0022	0.0004	26.3% ↓
93	taurine	atom_site_aniso	C1	adp_33	0.00664921	0.0072	0.0006	9.0% ↑
94	taurine	atom_site_aniso	C1	adp_12	0	3×10⁻⁴	6×10⁻⁴
95	taurine	atom_site_aniso	C1	adp_13	6.91×10⁻⁴	0.0030	0.0007	330.0% ↑
96	taurine	atom_site_aniso	C1	adp_23	0	-4×10⁻⁴	3×10⁻⁴
97	taurine	atom_site_aniso	H11	adp_11	0.0300738	0.018	0.005	40.0% ↓
98	taurine	atom_site_aniso	H11	adp_22	0.0061238	0.0070	0.0011	15.0% ↑
99	taurine	atom_site_aniso	H11	adp_33	0.0136095	0.0198	0.0017	45.4% ↑
100	taurine	atom_site_aniso	H11	adp_12	0	0.0027	0.0014
101	taurine	atom_site_aniso	H11	adp_13	0.00141511	0.0079	0.0019	459.5% ↑
102	taurine	atom_site_aniso	H11	adp_23	0	-1×10⁻⁴	9×10⁻⁴
103	taurine	atom_site_aniso	H12	adp_11	0.0300483	0.051	0.005	69.3% ↑
104	taurine	atom_site_aniso	H12	adp_22	0.00611861	0.0049	0.0010	19.2% ↓
105	taurine	atom_site_aniso	H12	adp_33	0.013598	0.0110	0.0013	18.8% ↓
106	taurine	atom_site_aniso	H12	adp_12	0	0.0038	0.0015
107	taurine	atom_site_aniso	H12	adp_13	0.00141391	0.0091	0.0019	545.0% ↑
108	taurine	atom_site_aniso	H12	adp_23	0	-0.0017	0.0008
109	taurine	atom_site_aniso	C2	adp_11	0.0184089	0.0176	0.0018	4.2% ↓
110	taurine	atom_site_aniso	C2	adp_22	0.00374853	0.0032	0.0004	13.6% ↓
111	taurine	atom_site_aniso	C2	adp_33	0.00833074	0.0073	0.0006	12.7% ↓
112	taurine	atom_site_aniso	C2	adp_12	0	-2×10⁻⁵	70×10⁻⁵
113	taurine	atom_site_aniso	C2	adp_13	8.66×10⁻⁴	-10×10⁻⁵	80×10⁻⁵	107.3% ↓
114	taurine	atom_site_aniso	C2	adp_23	0	6×10⁻⁴	4×10⁻⁴
115	taurine	atom_site_aniso	H21	adp_11	0.0333055	0.051	0.005	53.6% ↑
116	taurine	atom_site_aniso	H21	adp_22	0.00678187	0.0076	0.0011	11.4% ↑
117	taurine	atom_site_aniso	H21	adp_33	0.015072	0.0097	0.0013	35.9% ↓
118	taurine	atom_site_aniso	H21	adp_12	0	-0.0029	0.0016
119	taurine	atom_site_aniso	H21	adp_13	0.00156718	0.0111	0.0018	607.4% ↑
120	taurine	atom_site_aniso	H21	adp_23	0	0.0027	0.0009
121	taurine	atom_site_aniso	H22	adp_11	0.038171	0.029	0.005	24.7% ↓
122	taurine	atom_site_aniso	H22	adp_22	0.0077726	0.0065	0.0010	16.2% ↓
123	taurine	atom_site_aniso	H22	adp_33	0.0172738	0.0201	0.0018	16.4% ↑
124	taurine	atom_site_aniso	H22	adp_12	0	-5×10⁻⁴	15×10⁻⁴
125	taurine	atom_site_aniso	H22	adp_13	0.00179612	-0.005	0.003	390.1% ↓
126	taurine	atom_site_aniso	H22	adp_23	0	3×10⁻⁴	9×10⁻⁴
127	senju_1	linked_structure	taurine	scale	2.8866	2.80	0.06	2.8% ↓
128	senju_1	extinction		coefficient_11	0.0641776	0.058	0.004	9.0% ↓
129	senju_1	extinction		coefficient_22	0.00909278	0.0139	0.0015	52.9% ↑
130	senju_1	extinction		coefficient_33	0.0133364	0.0076	0.0015	42.8% ↓
131	senju_2	linked_structure	taurine	scale	3.74052	3.87	0.09	3.5% ↑
132	senju_3	linked_structure	taurine	scale	3.45897	3.25	0.07	6.0% ↓
133	senju_4	linked_structure	taurine	scale	2.79288	2.84	0.07	1.6% ↑
134	senju_5	linked_structure	taurine	scale	2.98166	2.78	0.07	6.8% ↓
135	senju_6	linked_structure	taurine	scale	3.08032	2.97	0.07	3.5% ↓

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