Structure Refinement: Taurine, SENJU¶

Crystal structure refinement of Taurine using time-of-flight single crystal neutron diffraction data from SENJU at J-PARC.

Import Library¶

In [2]:

import easydiffraction as ed

import easydiffraction as ed

Step 1: Define Project¶

In [3]:

# Create minimal project without name and description
project = ed.Project()

# Create minimal project without name and description project = ed.Project()

Step 2: Define Structure¶

In [4]:

# Download CIF file from repository
structure_path = ed.download_data(id=21, destination='data')

# Download CIF file from repository structure_path = ed.download_data(id=21, destination='data')

Getting data...

Data #21: Taurine (crystal structure)

✅ Data #21 downloaded to 'data/ed-21.cif'

In [5]:

project.structures.add_from_cif_path(structure_path)

project.structures.add_from_cif_path(structure_path)

In [6]:

project.structures.show_names()

project.structures.show_names()

Defined structures 🧩

['taurine']

In [7]:

structure = project.structures['taurine']

structure = project.structures['taurine']

In [8]:

structure.show_as_cif()

structure.show_as_cif()

Structure 🧩 'taurine' as cif

	CIF
1	data_taurine
2
3	_cell.length_a 5.27290000
4	_cell.length_b 11.65650000
5	_cell.length_c 7.83830000
6	_cell.angle_alpha 90.00000000
7	_cell.angle_beta 94.01100000
8	_cell.angle_gamma 90.00000000
9
10	_space_group.name_H-M_alt "P 21/c"
11	_space_group.IT_coordinate_system_code b1
12
13	loop_
14	_atom_site.label
15	_atom_site.type_symbol
16	_atom_site.fract_x
17	_atom_site.fract_y
18	_atom_site.fract_z
19	_atom_site.Wyckoff_letter
20	_atom_site.occupancy
21	_atom_site.B_iso_or_equiv
22	_atom_site.adp_type
23	S1 S 0.20000000(100000) 0.35000000(100000) 0.35000000(100000) e 1.00000000 1.57910000(10000) Biso
24	O1 O 0.31300000(100000) 0.24000000(100000) 0.35100000(100000) e 1.00000000 2.76350000(10000) Biso
25	O2 O 0.93800000(100000) 0.33700000(100000) 0.29400000(100000) e 1.00000000 3.63200000(10000) Biso
26	O3 O 0.22200000(100000) 0.41200000(100000) 0.50700000(100000) e 1.00000000 1.89500000(10000) Biso
27	N1 N 0.26400000(100000) 0.62800000(100000) 0.33100000(100000) e 1.00000000 2.13180000(10000) Biso
28	H1 H 0.13300000(100000) 0.58800000(100000) 0.42100000(100000) e 1.00000000 3.39510000(10000) Biso
29	H2 H 0.19100000(100000) 0.71500000(100000) 0.31200000(100000) e 1.00000000 4.57950000(10000) Biso
30	H3 H 0.44000000(100000) 0.62400000(100000) 0.34900000(100000) e 1.00000000 4.65850000(10000) Biso
31	C1 C 0.34400000(100000) 0.44000000(100000) 0.20200000(100000) e 1.00000000 1.73710000(10000) Biso
32	H11 H 0.55200000(100000) 0.43300000(100000) 0.24300000(100000) e 1.00000000 3.39510000(10000) Biso
33	H12 H 0.32000000(100000) 0.38800000(100000) 0.08100000(100000) e 1.00000000 3.31620000(10000) Biso
34	C2 C 0.20000000(100000) 0.55700000(100000) 0.18200000(100000) e 1.00000000 1.73710000(10000) Biso
35	H21 H 0.27600000(100000) 0.60000000(100000) 0.07700000(100000) e 1.00000000 2.13180000(10000) Biso
36	H22 H 0.99900000(100000) 0.54900000(100000) 0.16100000(100000) e 1.00000000 4.97430000(10000) Biso
37

Step 3: Define Experiment¶

In [9]:

# Download data file from repository
data_path = ed.download_data(id=22, destination='data')

# Download data file from repository data_path = ed.download_data(id=22, destination='data')

Getting data...

Data #22: Taurine, SENJU (J-PARC)

✅ Data #22 downloaded to 'data/ed-22.xye'

In [10]:

project.experiments.add_from_data_path(
    name='senju',
    data_path=data_path,
    sample_form='single crystal',
    beam_mode='time-of-flight',
    radiation_probe='neutron',
)

project.experiments.add_from_data_path( name='senju', data_path=data_path, sample_form='single crystal', beam_mode='time-of-flight', radiation_probe='neutron', )

Data loaded successfully

Experiment 🔬 'senju'. Number of data points: 286.

In [11]:

experiment = project.experiments['senju']

experiment = project.experiments['senju']

In [12]:

experiment.linked_crystal.id = 'taurine'
experiment.linked_crystal.scale = 1.0

experiment.linked_crystal.id = 'taurine' experiment.linked_crystal.scale = 1.0

In [13]:

experiment.extinction.mosaicity = 1000.0
experiment.extinction.radius = 100.0

experiment.extinction.mosaicity = 1000.0 experiment.extinction.radius = 100.0

Step 4: Perform Analysis I (ADP iso)¶

In [14]:

project.plotter.plot_meas_vs_calc(expt_name='senju')

project.plotter.plot_meas_vs_calc(expt_name='senju')

In [15]:

experiment.linked_crystal.scale.free = True
experiment.extinction.radius.free = True

experiment.linked_crystal.scale.free = True experiment.extinction.radius.free = True

In [16]:

project.analysis.show_available_minimizers()
project.analysis.show_current_minimizer()
project.analysis.current_minimizer = 'lmfit'

project.analysis.show_available_minimizers() project.analysis.show_current_minimizer() project.analysis.current_minimizer = 'lmfit'

Supported types

	Type	Description
1	bumps	Bumps library using the default Levenberg-Marquardt method
2	bumps (amoeba)	Bumps library with Nelder-Mead simplex method
3	bumps (de)	Bumps library with differential evolution method
4	bumps (lm)	Bumps library with Levenberg-Marquardt method
5	dfols	DFO-LS library for derivative-free least-squares optimization
6	lmfit	LMFIT library using the default Levenberg-Marquardt least squares method
7	lmfit (least_squares)	LMFIT library with SciPy's trust region reflective algorithm
8	lmfit (leastsq)	LMFIT library with Levenberg-Marquardt least squares method

Current minimizer

lmfit (leastsq)

Current minimizer changed to

lmfit

In [17]:

# Start refinement. All parameters, which have standard uncertainties
# in the input CIF files, are refined by default.
project.analysis.fit()

# Start refinement. All parameters, which have standard uncertainties # in the input CIF files, are refined by default. project.analysis.fit()

Standard fitting

📋 Using experiment 🔬 'senju' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit (reduced χ²) change:

	iteration	χ²	improvement [%]
1	1	748.12
2	64	465.20	37.8% ↓
3	123	93.07	80.0% ↓
4	182	34.96	62.4% ↓
5	241	24.65	29.5% ↓
6	300	24.21	1.8% ↓
7	359	23.78	1.8% ↓
8	1003	23.56

🏆 Best goodness-of-fit (reduced χ²) is 23.56 at iteration 958

✅ Fitting complete.

In [18]:

# Show fit results summary
project.analysis.display.fit_results()

# Show fit results summary project.analysis.display.fit_results()

Fit results

❌ Success: False

⏱️ Fitting time: 41.10 seconds

📏 Goodness-of-fit (reduced χ²): 23.56

📏 R-factor (Rf): 21.59%

📏 R-factor squared (Rf²): 16.98%

📏 Weighted R-factor (wR): 17.74%

📈 Fitted parameters:

	datablock	category	entry	parameter	start	fitted	uncertainty	units	change
1	taurine	atom_site	S1	fract_x	0.2000	0.2044	N/A		2.18 % ↑
2	taurine	atom_site	S1	fract_y	0.3500	0.3469	N/A		0.90 % ↓
3	taurine	atom_site	S1	fract_z	0.3500	0.3482	N/A		0.52 % ↓
4	taurine	atom_site	S1	adp_iso	1.5791	1.1417	N/A	Ų	27.70 % ↓
5	taurine	atom_site	O1	fract_x	0.3130	0.3181	N/A		1.62 % ↑
6	taurine	atom_site	O1	fract_y	0.2400	0.2414	N/A		0.57 % ↑
7	taurine	atom_site	O1	fract_z	0.3510	0.3521	N/A		0.31 % ↑
8	taurine	atom_site	O1	adp_iso	2.7635	2.7912	N/A	Ų	1.00 % ↑
9	taurine	atom_site	O2	fract_x	0.9380	0.9396	N/A		0.17 % ↑
10	taurine	atom_site	O2	fract_y	0.3370	0.3381	N/A		0.32 % ↑
11	taurine	atom_site	O2	fract_z	0.2940	0.2928	N/A		0.41 % ↓
12	taurine	atom_site	O2	adp_iso	3.6320	3.7348	N/A	Ų	2.83 % ↑
13	taurine	atom_site	O3	fract_x	0.2220	0.2248	N/A		1.25 % ↑
14	taurine	atom_site	O3	fract_y	0.4120	0.4093	N/A		0.66 % ↓
15	taurine	atom_site	O3	fract_z	0.5070	0.5071	N/A		0.02 % ↑
16	taurine	atom_site	O3	adp_iso	1.8950	2.1451	N/A	Ų	13.20 % ↑
17	taurine	atom_site	N1	fract_x	0.2640	0.2637	N/A		0.10 % ↓
18	taurine	atom_site	N1	fract_y	0.6280	0.6273	N/A		0.12 % ↓
19	taurine	atom_site	N1	fract_z	0.3310	0.3326	N/A		0.48 % ↑
20	taurine	atom_site	N1	adp_iso	2.1318	2.1431	N/A	Ų	0.53 % ↑
21	taurine	atom_site	H1	fract_x	0.1330	0.1364	N/A		2.53 % ↑
22	taurine	atom_site	H1	fract_y	0.5880	0.5844	N/A		0.61 % ↓
23	taurine	atom_site	H1	fract_z	0.4210	0.4159	N/A		1.20 % ↓
24	taurine	atom_site	H1	adp_iso	3.3951	2.4978	N/A	Ų	26.43 % ↓
25	taurine	atom_site	H2	fract_x	0.1910	0.1874	N/A		1.89 % ↓
26	taurine	atom_site	H2	fract_y	0.7150	0.7140	N/A		0.14 % ↓
27	taurine	atom_site	H2	fract_z	0.3120	0.3078	N/A		1.33 % ↓
28	taurine	atom_site	H2	adp_iso	4.5795	4.2614	N/A	Ų	6.95 % ↓
29	taurine	atom_site	H3	fract_x	0.4400	0.4321	N/A		1.80 % ↓
30	taurine	atom_site	H3	fract_y	0.6240	0.6255	N/A		0.24 % ↑
31	taurine	atom_site	H3	fract_z	0.3490	0.3482	N/A		0.22 % ↓
32	taurine	atom_site	H3	adp_iso	4.6585	4.9394	N/A	Ų	6.03 % ↑
33	taurine	atom_site	C1	fract_x	0.3440	0.3479	N/A		1.12 % ↑
34	taurine	atom_site	C1	fract_y	0.4400	0.4402	N/A		0.04 % ↑
35	taurine	atom_site	C1	fract_z	0.2020	0.2025	N/A		0.22 % ↑
36	taurine	atom_site	C1	adp_iso	1.7371	1.6820	N/A	Ų	3.17 % ↓
37	taurine	atom_site	H11	fract_x	0.5520	0.5466	N/A		0.98 % ↓
38	taurine	atom_site	H11	fract_y	0.4330	0.4341	N/A		0.26 % ↑
39	taurine	atom_site	H11	fract_z	0.2430	0.2403	N/A		1.09 % ↓
40	taurine	atom_site	H11	adp_iso	3.3951	3.4650	N/A	Ų	2.06 % ↑
41	taurine	atom_site	H12	fract_x	0.3200	0.3264	N/A		2.00 % ↑
42	taurine	atom_site	H12	fract_y	0.3880	0.3774	N/A		2.74 % ↓
43	taurine	atom_site	H12	fract_z	0.0810	0.0851	N/A		5.02 % ↑
44	taurine	atom_site	H12	adp_iso	3.3162	3.2415	N/A	Ų	2.25 % ↓
45	taurine	atom_site	C2	fract_x	0.2000	0.1949	N/A		2.56 % ↓
46	taurine	atom_site	C2	fract_y	0.5570	0.5548	N/A		0.40 % ↓
47	taurine	atom_site	C2	fract_z	0.1820	0.1786	N/A		1.88 % ↓
48	taurine	atom_site	C2	adp_iso	1.7371	1.8770	N/A	Ų	8.06 % ↑
49	taurine	atom_site	H21	fract_x	0.2760	0.2722	N/A		1.39 % ↓
50	taurine	atom_site	H21	fract_y	0.6000	0.5975	N/A		0.42 % ↓
51	taurine	atom_site	H21	fract_z	0.0770	0.0737	N/A		4.27 % ↓
52	taurine	atom_site	H21	adp_iso	2.1318	2.3711	N/A	Ų	11.23 % ↑
53	taurine	atom_site	H22	fract_x	0.9990	0.9998	N/A		0.08 % ↑
54	taurine	atom_site	H22	fract_y	0.5490	0.5544	N/A		0.99 % ↑
55	taurine	atom_site	H22	fract_z	0.1610	0.1667	N/A		3.57 % ↑
56	taurine	atom_site	H22	adp_iso	4.9743	4.4547	N/A	Ų	10.45 % ↓
57	senju	extinction		radius	100.0000	2.0159	N/A	μm	97.98 % ↓
58	senju	linked_crystal		scale	1.0000	1.3517	N/A		35.17 % ↑

In [19]:

structure.show_as_cif()

structure.show_as_cif()

Structure 🧩 'taurine' as cif

	CIF
1	data_taurine
2
3	_cell.length_a 5.27290000
4	_cell.length_b 11.65650000
5	_cell.length_c 7.83830000
6	_cell.angle_alpha 90.00000000
7	_cell.angle_beta 94.01100000
8	_cell.angle_gamma 90.00000000
9
10	_space_group.name_H-M_alt "P 21/c"
11	_space_group.IT_coordinate_system_code b1
12
13	loop_
14	_atom_site.label
15	_atom_site.type_symbol
16	_atom_site.fract_x
17	_atom_site.fract_y
18	_atom_site.fract_z
19	_atom_site.Wyckoff_letter
20	_atom_site.occupancy
21	_atom_site.B_iso_or_equiv
22	_atom_site.adp_type
23	S1 S 0.20435979() 0.34685242() 0.34816970() e 1.00000000 1.14166360() Biso
24	O1 O 0.31805588() 0.24135919() 0.35208540() e 1.00000000 2.79115415() Biso
25	O2 O 0.93957875() 0.33808583() 0.29278770() e 1.00000000 3.73482054() Biso
26	O3 O 0.22477713() 0.40926796() 0.50709041() e 1.00000000 2.14512573() Biso
27	N1 N 0.26374550() 0.62725769() 0.33258896() e 1.00000000 2.14309871() Biso
28	H1 H 0.13636025() 0.58442260() 0.41593630() e 1.00000000 2.49781372() Biso
29	H2 H 0.18739816() 0.71402443() 0.30783660() e 1.00000000 4.26140213() Biso
30	H3 H 0.43206541() 0.62552851() 0.34823640() e 1.00000000 4.93944331() Biso
31	C1 C 0.34786949() 0.44016053() 0.20245102() e 1.00000000 1.68200205() Biso
32	H11 H 0.54660773() 0.43410601() 0.24034897() e 1.00000000 3.46500912() Biso
33	H12 H 0.32640481() 0.37737050() 0.08506812() e 1.00000000 3.24146277() Biso
34	C2 C 0.19487548() 0.55477396() 0.17857700() e 1.00000000 1.87704907() Biso
35	H21 H 0.27216932() 0.59750565() 0.07371442() e 1.00000000 2.37110767() Biso
36	H22 H 0.99978138() 0.55443440() 0.16674121() e 1.00000000 4.45472335() Biso
37

In [20]:

project.experiments.show_names()

project.experiments.show_names()

Defined experiments 🔬

['senju']

In [21]:

project.plotter.plot_meas_vs_calc(expt_name='senju')

project.plotter.plot_meas_vs_calc(expt_name='senju')

Step 5: Perform Analysis (ADP aniso)¶

In [22]:

for atom_site in structure.atom_sites:
    atom_site.adp_type = 'Uani'

for atom_site in structure.atom_sites: atom_site.adp_type = 'Uani'

In [23]:

adp_components = ('adp_11', 'adp_22', 'adp_33', 'adp_12', 'adp_13', 'adp_23')
for atom_site in structure.atom_site_aniso:
    for component in adp_components:
        getattr(atom_site, component).free = True

adp_components = ('adp_11', 'adp_22', 'adp_33', 'adp_12', 'adp_13', 'adp_23') for atom_site in structure.atom_site_aniso: for component in adp_components: getattr(atom_site, component).free = True

In [24]:

structure.show_as_cif()

structure.show_as_cif()

Structure 🧩 'taurine' as cif

	CIF
1	data_taurine
2
3	_cell.length_a 5.27290000
4	_cell.length_b 11.65650000
5	_cell.length_c 7.83830000
6	_cell.angle_alpha 90.00000000
7	_cell.angle_beta 94.01100000
8	_cell.angle_gamma 90.00000000
9
10	_space_group.name_H-M_alt "P 21/c"
11	_space_group.IT_coordinate_system_code b1
12
13	loop_
14	_atom_site.label
15	_atom_site.type_symbol
16	_atom_site.fract_x
17	_atom_site.fract_y
18	_atom_site.fract_z
19	_atom_site.Wyckoff_letter
20	_atom_site.occupancy
21	_atom_site.U_iso_or_equiv
22	_atom_site.adp_type
23	S1 S 0.20435979() 0.34685242() 0.34816970() e 1.00000000 0.01445934 Uani
24	O1 O 0.31805588() 0.24135919() 0.35208540() e 1.00000000 0.03535038 Uani
25	O2 O 0.93957875() 0.33808583() 0.29278770() e 1.00000000 0.04730205 Uani
26	O3 O 0.22477713() 0.40926796() 0.50709041() e 1.00000000 0.02716833 Uani
27	N1 N 0.26374550() 0.62725769() 0.33258896() e 1.00000000 0.02714266 Uani
28	H1 H 0.13636025() 0.58442260() 0.41593630() e 1.00000000 0.03163518 Uani
29	H2 H 0.18739816() 0.71402443() 0.30783660() e 1.00000000 0.05397129 Uani
30	H3 H 0.43206541() 0.62552851() 0.34823640() e 1.00000000 0.06255878 Uani
31	C1 C 0.34786949() 0.44016053() 0.20245102() e 1.00000000 0.02130280 Uani
32	H11 H 0.54660773() 0.43410601() 0.24034897() e 1.00000000 0.04388485 Uani
33	H12 H 0.32640481() 0.37737050() 0.08506812() e 1.00000000 0.04105361 Uani
34	C2 C 0.19487548() 0.55477396() 0.17857700() e 1.00000000 0.02377310 Uani
35	H21 H 0.27216932() 0.59750565() 0.07371442() e 1.00000000 0.03003043 Uani
36	H22 H 0.99978138() 0.55443440() 0.16674121() e 1.00000000 0.05641973 Uani
37
38	loop_
39	_atom_site_aniso.label
40	_atom_site_aniso.U_11
41	_atom_site_aniso.U_22
42	_atom_site_aniso.U_33
43	_atom_site_aniso.U_12
44	_atom_site_aniso.U_13
45	_atom_site_aniso.U_23
46	S1 0.01445934() 0.01445934() 0.01445934() 0.00000000() 0.00000000() 0.00000000()
47	O1 0.03535038() 0.03535038() 0.03535038() 0.00000000() 0.00000000() 0.00000000()
48	O2 0.04730205() 0.04730205() 0.04730205() 0.00000000() 0.00000000() 0.00000000()
49	O3 0.02716833() 0.02716833() 0.02716833() 0.00000000() 0.00000000() 0.00000000()
50	N1 0.02714266() 0.02714266() 0.02714266() 0.00000000() 0.00000000() 0.00000000()
51	H1 0.03163518() 0.03163518() 0.03163518() 0.00000000() 0.00000000() 0.00000000()
52	H2 0.05397129() 0.05397129() 0.05397129() 0.00000000() 0.00000000() 0.00000000()
53	H3 0.06255878() 0.06255878() 0.06255878() 0.00000000() 0.00000000() 0.00000000()
54	C1 0.02130280() 0.02130280() 0.02130280() 0.00000000() 0.00000000() 0.00000000()
55	H11 0.04388485() 0.04388485() 0.04388485() 0.00000000() 0.00000000() 0.00000000()
56	H12 0.04105361() 0.04105361() 0.04105361() 0.00000000() 0.00000000() 0.00000000()
57	C2 0.02377310() 0.02377310() 0.02377310() 0.00000000() 0.00000000() 0.00000000()
58	H21 0.03003043() 0.03003043() 0.03003043() 0.00000000() 0.00000000() 0.00000000()
59	H22 0.05641973() 0.05641973() 0.05641973() 0.00000000() 0.00000000() 0.00000000()

In [25]:

project.analysis.display.free_params()

project.analysis.display.free_params()

Free parameters for both structures (🧩 data blocks) and experiments (🔬 data blocks)

	datablock	category	entry	parameter	value	uncertainty	min	max	units
1	taurine	atom_site	S1	fract_x	0.20436		-inf	inf
2	taurine	atom_site	S1	fract_y	0.34685		-inf	inf
3	taurine	atom_site	S1	fract_z	0.34817		-inf	inf
4	taurine	atom_site	O1	fract_x	0.31806		-inf	inf
5	taurine	atom_site	O1	fract_y	0.24136		-inf	inf
6	taurine	atom_site	O1	fract_z	0.35209		-inf	inf
7	taurine	atom_site	O2	fract_x	0.93958		-inf	inf
8	taurine	atom_site	O2	fract_y	0.33809		-inf	inf
9	taurine	atom_site	O2	fract_z	0.29279		-inf	inf
10	taurine	atom_site	O3	fract_x	0.22478		-inf	inf
11	taurine	atom_site	O3	fract_y	0.40927		-inf	inf
12	taurine	atom_site	O3	fract_z	0.50709		-inf	inf
13	taurine	atom_site	N1	fract_x	0.26375		-inf	inf
14	taurine	atom_site	N1	fract_y	0.62726		-inf	inf
15	taurine	atom_site	N1	fract_z	0.33259		-inf	inf
16	taurine	atom_site	H1	fract_x	0.13636		-inf	inf
17	taurine	atom_site	H1	fract_y	0.58442		-inf	inf
18	taurine	atom_site	H1	fract_z	0.41594		-inf	inf
19	taurine	atom_site	H2	fract_x	0.18740		-inf	inf
20	taurine	atom_site	H2	fract_y	0.71402		-inf	inf
21	taurine	atom_site	H2	fract_z	0.30784		-inf	inf
22	taurine	atom_site	H3	fract_x	0.43207		-inf	inf
23	taurine	atom_site	H3	fract_y	0.62553		-inf	inf
24	taurine	atom_site	H3	fract_z	0.34824		-inf	inf
25	taurine	atom_site	C1	fract_x	0.34787		-inf	inf
26	taurine	atom_site	C1	fract_y	0.44016		-inf	inf
27	taurine	atom_site	C1	fract_z	0.20245		-inf	inf
28	taurine	atom_site	H11	fract_x	0.54661		-inf	inf
29	taurine	atom_site	H11	fract_y	0.43411		-inf	inf
30	taurine	atom_site	H11	fract_z	0.24035		-inf	inf
31	taurine	atom_site	H12	fract_x	0.32640		-inf	inf
32	taurine	atom_site	H12	fract_y	0.37737		-inf	inf
33	taurine	atom_site	H12	fract_z	0.08507		-inf	inf
34	taurine	atom_site	C2	fract_x	0.19488		-inf	inf
35	taurine	atom_site	C2	fract_y	0.55477		-inf	inf
36	taurine	atom_site	C2	fract_z	0.17858		-inf	inf
37	taurine	atom_site	H21	fract_x	0.27217		-inf	inf
38	taurine	atom_site	H21	fract_y	0.59751		-inf	inf
39	taurine	atom_site	H21	fract_z	0.07371		-inf	inf
40	taurine	atom_site	H22	fract_x	0.99978		-inf	inf
41	taurine	atom_site	H22	fract_y	0.55443		-inf	inf
42	taurine	atom_site	H22	fract_z	0.16674		-inf	inf
43	taurine	atom_site_aniso	S1	adp_11	0.01446		-inf	inf	Ų
44	taurine	atom_site_aniso	S1	adp_22	0.01446		-inf	inf	Ų
45	taurine	atom_site_aniso	S1	adp_33	0.01446		-inf	inf	Ų
46	taurine	atom_site_aniso	S1	adp_12	0.00000		-inf	inf	Ų
47	taurine	atom_site_aniso	S1	adp_13	0.00000		-inf	inf	Ų
48	taurine	atom_site_aniso	S1	adp_23	0.00000		-inf	inf	Ų
49	taurine	atom_site_aniso	O1	adp_11	0.03535		-inf	inf	Ų
50	taurine	atom_site_aniso	O1	adp_22	0.03535		-inf	inf	Ų
51	taurine	atom_site_aniso	O1	adp_33	0.03535		-inf	inf	Ų
52	taurine	atom_site_aniso	O1	adp_12	0.00000		-inf	inf	Ų
53	taurine	atom_site_aniso	O1	adp_13	0.00000		-inf	inf	Ų
54	taurine	atom_site_aniso	O1	adp_23	0.00000		-inf	inf	Ų
55	taurine	atom_site_aniso	O2	adp_11	0.04730		-inf	inf	Ų
56	taurine	atom_site_aniso	O2	adp_22	0.04730		-inf	inf	Ų
57	taurine	atom_site_aniso	O2	adp_33	0.04730		-inf	inf	Ų
58	taurine	atom_site_aniso	O2	adp_12	0.00000		-inf	inf	Ų
59	taurine	atom_site_aniso	O2	adp_13	0.00000		-inf	inf	Ų
60	taurine	atom_site_aniso	O2	adp_23	0.00000		-inf	inf	Ų
61	taurine	atom_site_aniso	O3	adp_11	0.02717		-inf	inf	Ų
62	taurine	atom_site_aniso	O3	adp_22	0.02717		-inf	inf	Ų
63	taurine	atom_site_aniso	O3	adp_33	0.02717		-inf	inf	Ų
64	taurine	atom_site_aniso	O3	adp_12	0.00000		-inf	inf	Ų
65	taurine	atom_site_aniso	O3	adp_13	0.00000		-inf	inf	Ų
66	taurine	atom_site_aniso	O3	adp_23	0.00000		-inf	inf	Ų
67	taurine	atom_site_aniso	N1	adp_11	0.02714		-inf	inf	Ų
68	taurine	atom_site_aniso	N1	adp_22	0.02714		-inf	inf	Ų
69	taurine	atom_site_aniso	N1	adp_33	0.02714		-inf	inf	Ų
70	taurine	atom_site_aniso	N1	adp_12	0.00000		-inf	inf	Ų
71	taurine	atom_site_aniso	N1	adp_13	0.00000		-inf	inf	Ų
72	taurine	atom_site_aniso	N1	adp_23	0.00000		-inf	inf	Ų
73	taurine	atom_site_aniso	H1	adp_11	0.03164		-inf	inf	Ų
74	taurine	atom_site_aniso	H1	adp_22	0.03164		-inf	inf	Ų
75	taurine	atom_site_aniso	H1	adp_33	0.03164		-inf	inf	Ų
76	taurine	atom_site_aniso	H1	adp_12	0.00000		-inf	inf	Ų
77	taurine	atom_site_aniso	H1	adp_13	0.00000		-inf	inf	Ų
78	taurine	atom_site_aniso	H1	adp_23	0.00000		-inf	inf	Ų
79	taurine	atom_site_aniso	H2	adp_11	0.05397		-inf	inf	Ų
80	taurine	atom_site_aniso	H2	adp_22	0.05397		-inf	inf	Ų
81	taurine	atom_site_aniso	H2	adp_33	0.05397		-inf	inf	Ų
82	taurine	atom_site_aniso	H2	adp_12	0.00000		-inf	inf	Ų
83	taurine	atom_site_aniso	H2	adp_13	0.00000		-inf	inf	Ų
84	taurine	atom_site_aniso	H2	adp_23	0.00000		-inf	inf	Ų
85	taurine	atom_site_aniso	H3	adp_11	0.06256		-inf	inf	Ų
86	taurine	atom_site_aniso	H3	adp_22	0.06256		-inf	inf	Ų
87	taurine	atom_site_aniso	H3	adp_33	0.06256		-inf	inf	Ų
88	taurine	atom_site_aniso	H3	adp_12	0.00000		-inf	inf	Ų
89	taurine	atom_site_aniso	H3	adp_13	0.00000		-inf	inf	Ų
90	taurine	atom_site_aniso	H3	adp_23	0.00000		-inf	inf	Ų
91	taurine	atom_site_aniso	C1	adp_11	0.02130		-inf	inf	Ų
92	taurine	atom_site_aniso	C1	adp_22	0.02130		-inf	inf	Ų
93	taurine	atom_site_aniso	C1	adp_33	0.02130		-inf	inf	Ų
94	taurine	atom_site_aniso	C1	adp_12	0.00000		-inf	inf	Ų
95	taurine	atom_site_aniso	C1	adp_13	0.00000		-inf	inf	Ų
96	taurine	atom_site_aniso	C1	adp_23	0.00000		-inf	inf	Ų
97	taurine	atom_site_aniso	H11	adp_11	0.04388		-inf	inf	Ų
98	taurine	atom_site_aniso	H11	adp_22	0.04388		-inf	inf	Ų
99	taurine	atom_site_aniso	H11	adp_33	0.04388		-inf	inf	Ų
100	taurine	atom_site_aniso	H11	adp_12	0.00000		-inf	inf	Ų
101	taurine	atom_site_aniso	H11	adp_13	0.00000		-inf	inf	Ų
102	taurine	atom_site_aniso	H11	adp_23	0.00000		-inf	inf	Ų
103	taurine	atom_site_aniso	H12	adp_11	0.04105		-inf	inf	Ų
104	taurine	atom_site_aniso	H12	adp_22	0.04105		-inf	inf	Ų
105	taurine	atom_site_aniso	H12	adp_33	0.04105		-inf	inf	Ų
106	taurine	atom_site_aniso	H12	adp_12	0.00000		-inf	inf	Ų
107	taurine	atom_site_aniso	H12	adp_13	0.00000		-inf	inf	Ų
108	taurine	atom_site_aniso	H12	adp_23	0.00000		-inf	inf	Ų
109	taurine	atom_site_aniso	C2	adp_11	0.02377		-inf	inf	Ų
110	taurine	atom_site_aniso	C2	adp_22	0.02377		-inf	inf	Ų
111	taurine	atom_site_aniso	C2	adp_33	0.02377		-inf	inf	Ų
112	taurine	atom_site_aniso	C2	adp_12	0.00000		-inf	inf	Ų
113	taurine	atom_site_aniso	C2	adp_13	0.00000		-inf	inf	Ų
114	taurine	atom_site_aniso	C2	adp_23	0.00000		-inf	inf	Ų
115	taurine	atom_site_aniso	H21	adp_11	0.03003		-inf	inf	Ų
116	taurine	atom_site_aniso	H21	adp_22	0.03003		-inf	inf	Ų
117	taurine	atom_site_aniso	H21	adp_33	0.03003		-inf	inf	Ų
118	taurine	atom_site_aniso	H21	adp_12	0.00000		-inf	inf	Ų
119	taurine	atom_site_aniso	H21	adp_13	0.00000		-inf	inf	Ų
120	taurine	atom_site_aniso	H21	adp_23	0.00000		-inf	inf	Ų
121	taurine	atom_site_aniso	H22	adp_11	0.05642		-inf	inf	Ų
122	taurine	atom_site_aniso	H22	adp_22	0.05642		-inf	inf	Ų
123	taurine	atom_site_aniso	H22	adp_33	0.05642		-inf	inf	Ų
124	taurine	atom_site_aniso	H22	adp_12	0.00000		-inf	inf	Ų
125	taurine	atom_site_aniso	H22	adp_13	0.00000		-inf	inf	Ų
126	taurine	atom_site_aniso	H22	adp_23	0.00000		-inf	inf	Ų
127	senju	extinction		radius	2.01590		-inf	inf	μm
128	senju	linked_crystal		scale	1.35168		-inf	inf

In [26]:

project.analysis.fit()

project.analysis.fit()

Standard fitting

📋 Using experiment 🔬 'senju' for 'single' fitting

🚀 Starting fit process with 'lmfit (leastsq)'...

📈 Goodness-of-fit (reduced χ²) change:

	iteration	χ²	improvement [%]
1	1	38.39
2	133	24.60	35.9% ↓
3	262	16.00	35.0% ↓
4	391	14.31	10.6% ↓
5	520	9.58	33.0% ↓
6	649	9.10	5.0% ↓
7	778	8.97	1.5% ↓
8	1003	5649.85

🏆 Best goodness-of-fit (reduced χ²) is 8.88 at iteration 921

✅ Fitting complete.

⚠️ Parameter 'taurine.atom_site_aniso.S1.adp_11' (-0.02223835) is below its physical lower limit (0.0).                           

⚠️ Parameter 'taurine.atom_site_aniso.H1.adp_22' (-0.00095525) is below its physical lower limit (0.0).                           

⚠️ Parameter 'taurine.atom_site_aniso.H3.adp_11' (-0.00904052) is below its physical lower limit (0.0).                           

⚠️ Parameter 'taurine.atom_site_aniso.H11.adp_22' (-0.00322706) is below its physical lower limit (0.0).                          

⚠️ Parameter 'taurine.atom_site_aniso.C2.adp_11' (-0.00153803) is below its physical lower limit (0.0).                           

⚠️ Parameter 'taurine.atom_site_aniso.H22.adp_11' (-0.01611127) is below its physical lower limit (0.0).                          

In [27]:

project.analysis.display.fit_results()

project.analysis.display.fit_results()

Fit results

❌ Success: False

⏱️ Fitting time: 57.03 seconds

📏 Goodness-of-fit (reduced χ²): 8.88

📏 R-factor (Rf): 49.96%

📏 R-factor squared (Rf²): 37.97%

📏 Weighted R-factor (wR): 29.09%

📈 Fitted parameters:

	datablock	category	entry	parameter	start	fitted	uncertainty	units	change
1	taurine	atom_site	S1	fract_x	0.2044	0.0000	N/A		100.00 % ↓
2	taurine	atom_site	S1	fract_y	0.3469	0.0000	N/A		100.00 % ↓
3	taurine	atom_site	S1	fract_z	0.3482	0.0000	N/A		N/A
4	taurine	atom_site	O1	fract_x	0.3181	0.0000	N/A		N/A
5	taurine	atom_site	O1	fract_y	0.2414	0.2409	N/A		0.20 % ↓
6	taurine	atom_site	O1	fract_z	0.3521	0.3525	N/A		0.11 % ↑
7	taurine	atom_site	O2	fract_x	0.9396	0.9459	N/A		0.68 % ↑
8	taurine	atom_site	O2	fract_y	0.3381	0.3395	N/A		0.42 % ↑
9	taurine	atom_site	O2	fract_z	0.2928	0.2957	N/A		1.01 % ↑
10	taurine	atom_site	O3	fract_x	0.2248	0.2324	N/A		3.39 % ↑
11	taurine	atom_site	O3	fract_y	0.4093	0.4142	N/A		1.19 % ↑
12	taurine	atom_site	O3	fract_z	0.5071	0.5107	N/A		0.70 % ↑
13	taurine	atom_site	N1	fract_x	0.2637	0.2570	N/A		2.57 % ↓
14	taurine	atom_site	N1	fract_y	0.6273	0.6269	N/A		0.06 % ↓
15	taurine	atom_site	N1	fract_z	0.3326	0.3308	N/A		0.54 % ↓
16	taurine	atom_site	H1	fract_x	0.1364	0.1433	N/A		5.11 % ↑
17	taurine	atom_site	H1	fract_y	0.5844	0.5898	N/A		0.92 % ↑
18	taurine	atom_site	H1	fract_z	0.4159	0.4229	N/A		1.66 % ↑
19	taurine	atom_site	H2	fract_x	0.1874	0.1686	N/A		10.01 % ↓
20	taurine	atom_site	H2	fract_y	0.7140	0.6970	N/A		2.38 % ↓
21	taurine	atom_site	H2	fract_z	0.3078	0.2982	N/A		3.13 % ↓
22	taurine	atom_site	H3	fract_x	0.4321	0.4358	N/A		0.87 % ↑
23	taurine	atom_site	H3	fract_y	0.6255	0.6329	N/A		1.18 % ↑
24	taurine	atom_site	H3	fract_z	0.3482	0.3629	N/A		4.21 % ↑
25	taurine	atom_site	C1	fract_x	0.3479	0.3551	N/A		2.09 % ↑
26	taurine	atom_site	C1	fract_y	0.4402	0.4412	N/A		0.23 % ↑
27	taurine	atom_site	C1	fract_z	0.2025	0.2024	N/A		0.03 % ↓
28	taurine	atom_site	H11	fract_x	0.5466	0.5203	N/A		4.81 % ↓
29	taurine	atom_site	H11	fract_y	0.4341	0.4450	N/A		2.51 % ↑
30	taurine	atom_site	H11	fract_z	0.2403	0.2338	N/A		2.73 % ↓
31	taurine	atom_site	H12	fract_x	0.3264	0.3238	N/A		0.79 % ↓
32	taurine	atom_site	H12	fract_y	0.3774	0.3776	N/A		0.06 % ↑
33	taurine	atom_site	H12	fract_z	0.0851	0.0849	N/A		0.24 % ↓
34	taurine	atom_site	C2	fract_x	0.1949	0.2058	N/A		5.59 % ↑
35	taurine	atom_site	C2	fract_y	0.5548	0.5582	N/A		0.62 % ↑
36	taurine	atom_site	C2	fract_z	0.1786	0.1780	N/A		0.31 % ↓
37	taurine	atom_site	H21	fract_x	0.2722	0.2717	N/A		0.19 % ↓
38	taurine	atom_site	H21	fract_y	0.5975	0.6027	N/A		0.87 % ↑
39	taurine	atom_site	H21	fract_z	0.0737	0.0717	N/A		2.77 % ↓
40	taurine	atom_site	H22	fract_x	0.9998	1.0040	N/A		0.42 % ↑
41	taurine	atom_site	H22	fract_y	0.5544	0.5597	N/A		0.96 % ↑
42	taurine	atom_site	H22	fract_z	0.1667	0.1650	N/A		1.03 % ↓
43	taurine	atom_site_aniso	S1	adp_11	0.0145	-0.0222	N/A	Ų	253.80 % ↓
44	taurine	atom_site_aniso	S1	adp_22	0.0145	0.0122	N/A	Ų	15.68 % ↓
45	taurine	atom_site_aniso	S1	adp_33	0.0145	0.0351	N/A	Ų	143.03 % ↑
46	taurine	atom_site_aniso	S1	adp_12	0.0000	-0.0155	N/A	Ų	N/A
47	taurine	atom_site_aniso	S1	adp_13	0.0000	0.0054	N/A	Ų	N/A
48	taurine	atom_site_aniso	S1	adp_23	0.0000	-0.0017	N/A	Ų	N/A
49	taurine	atom_site_aniso	O1	adp_11	0.0354	0.0539	N/A	Ų	52.58 % ↑
50	taurine	atom_site_aniso	O1	adp_22	0.0354	0.0511	N/A	Ų	44.46 % ↑
51	taurine	atom_site_aniso	O1	adp_33	0.0354	0.0470	N/A	Ų	32.83 % ↑
52	taurine	atom_site_aniso	O1	adp_12	0.0000	-0.0195	N/A	Ų	N/A
53	taurine	atom_site_aniso	O1	adp_13	0.0000	0.0144	N/A	Ų	N/A
54	taurine	atom_site_aniso	O1	adp_23	0.0000	-0.0018	N/A	Ų	N/A
55	taurine	atom_site_aniso	O2	adp_11	0.0473	0.0205	N/A	Ų	56.74 % ↓
56	taurine	atom_site_aniso	O2	adp_22	0.0473	0.0095	N/A	Ų	80.01 % ↓
57	taurine	atom_site_aniso	O2	adp_33	0.0473	0.0612	N/A	Ų	29.31 % ↑
58	taurine	atom_site_aniso	O2	adp_12	0.0000	0.0027	N/A	Ų	N/A
59	taurine	atom_site_aniso	O2	adp_13	0.0000	0.0132	N/A	Ų	N/A
60	taurine	atom_site_aniso	O2	adp_23	0.0000	0.0006	N/A	Ų	N/A
61	taurine	atom_site_aniso	O3	adp_11	0.0272	0.0379	N/A	Ų	39.38 % ↑
62	taurine	atom_site_aniso	O3	adp_22	0.0272	0.0540	N/A	Ų	98.68 % ↑
63	taurine	atom_site_aniso	O3	adp_33	0.0272	0.0165	N/A	Ų	39.38 % ↓
64	taurine	atom_site_aniso	O3	adp_12	0.0000	0.0107	N/A	Ų	N/A
65	taurine	atom_site_aniso	O3	adp_13	0.0000	-0.0047	N/A	Ų	N/A
66	taurine	atom_site_aniso	O3	adp_23	0.0000	-0.0059	N/A	Ų	N/A
67	taurine	atom_site_aniso	N1	adp_11	0.0271	0.0086	N/A	Ų	68.15 % ↓
68	taurine	atom_site_aniso	N1	adp_22	0.0271	0.0380	N/A	Ų	39.98 % ↑
69	taurine	atom_site_aniso	N1	adp_33	0.0271	0.0332	N/A	Ų	22.46 % ↑
70	taurine	atom_site_aniso	N1	adp_12	0.0000	0.0039	N/A	Ų	N/A
71	taurine	atom_site_aniso	N1	adp_13	0.0000	0.0045	N/A	Ų	N/A
72	taurine	atom_site_aniso	N1	adp_23	0.0000	-0.0010	N/A	Ų	N/A
73	taurine	atom_site_aniso	H1	adp_11	0.0316	0.0623	N/A	Ų	96.98 % ↑
74	taurine	atom_site_aniso	H1	adp_22	0.0316	-0.0010	N/A	Ų	103.02 % ↓
75	taurine	atom_site_aniso	H1	adp_33	0.0316	0.0638	N/A	Ų	101.54 % ↑
76	taurine	atom_site_aniso	H1	adp_12	0.0000	-0.0275	N/A	Ų	N/A
77	taurine	atom_site_aniso	H1	adp_13	0.0000	0.0415	N/A	Ų	N/A
78	taurine	atom_site_aniso	H1	adp_23	0.0000	-0.0082	N/A	Ų	N/A
79	taurine	atom_site_aniso	H2	adp_11	0.0540	0.0835	N/A	Ų	54.70 % ↑
80	taurine	atom_site_aniso	H2	adp_22	0.0540	0.1015	N/A	Ų	87.97 % ↑
81	taurine	atom_site_aniso	H2	adp_33	0.0540	0.0337	N/A	Ų	37.64 % ↓
82	taurine	atom_site_aniso	H2	adp_12	0.0000	0.0506	N/A	Ų	N/A
83	taurine	atom_site_aniso	H2	adp_13	0.0000	-0.0045	N/A	Ų	N/A
84	taurine	atom_site_aniso	H2	adp_23	0.0000	0.0196	N/A	Ų	N/A
85	taurine	atom_site_aniso	H3	adp_11	0.0626	-0.0090	N/A	Ų	114.45 % ↓
86	taurine	atom_site_aniso	H3	adp_22	0.0626	0.1494	N/A	Ų	138.81 % ↑
87	taurine	atom_site_aniso	H3	adp_33	0.0626	0.1066	N/A	Ų	70.41 % ↑
88	taurine	atom_site_aniso	H3	adp_12	0.0000	-0.0680	N/A	Ų	N/A
89	taurine	atom_site_aniso	H3	adp_13	0.0000	-0.0162	N/A	Ų	N/A
90	taurine	atom_site_aniso	H3	adp_23	0.0000	-0.0108	N/A	Ų	N/A
91	taurine	atom_site_aniso	C1	adp_11	0.0213	0.0407	N/A	Ų	91.23 % ↑
92	taurine	atom_site_aniso	C1	adp_22	0.0213	0.0120	N/A	Ų	43.62 % ↓
93	taurine	atom_site_aniso	C1	adp_33	0.0213	0.0176	N/A	Ų	17.18 % ↓
94	taurine	atom_site_aniso	C1	adp_12	0.0000	0.0044	N/A	Ų	N/A
95	taurine	atom_site_aniso	C1	adp_13	0.0000	0.0004	N/A	Ų	N/A
96	taurine	atom_site_aniso	C1	adp_23	0.0000	-0.0040	N/A	Ų	N/A
97	taurine	atom_site_aniso	H11	adp_11	0.0439	0.1750	N/A	Ų	298.75 % ↑
98	taurine	atom_site_aniso	H11	adp_22	0.0439	-0.0032	N/A	Ų	107.35 % ↓
99	taurine	atom_site_aniso	H11	adp_33	0.0439	0.0861	N/A	Ų	96.29 % ↑
100	taurine	atom_site_aniso	H11	adp_12	0.0000	0.0669	N/A	Ų	N/A
101	taurine	atom_site_aniso	H11	adp_13	0.0000	0.0994	N/A	Ų	N/A
102	taurine	atom_site_aniso	H11	adp_23	0.0000	0.0272	N/A	Ų	N/A
103	taurine	atom_site_aniso	H12	adp_11	0.0411	0.0595	N/A	Ų	44.83 % ↑
104	taurine	atom_site_aniso	H12	adp_22	0.0411	0.1421	N/A	Ų	246.18 % ↑
105	taurine	atom_site_aniso	H12	adp_33	0.0411	0.0225	N/A	Ų	45.09 % ↓
106	taurine	atom_site_aniso	H12	adp_12	0.0000	0.0332	N/A	Ų	N/A
107	taurine	atom_site_aniso	H12	adp_13	0.0000	0.0048	N/A	Ų	N/A
108	taurine	atom_site_aniso	H12	adp_23	0.0000	0.0092	N/A	Ų	N/A
109	taurine	atom_site_aniso	C2	adp_11	0.0238	-0.0015	N/A	Ų	106.47 % ↓
110	taurine	atom_site_aniso	C2	adp_22	0.0238	0.0577	N/A	Ų	142.73 % ↑
111	taurine	atom_site_aniso	C2	adp_33	0.0238	0.0229	N/A	Ų	3.69 % ↓
112	taurine	atom_site_aniso	C2	adp_12	0.0000	-0.0044	N/A	Ų	N/A
113	taurine	atom_site_aniso	C2	adp_13	0.0000	-0.0057	N/A	Ų	N/A
114	taurine	atom_site_aniso	C2	adp_23	0.0000	0.0032	N/A	Ų	N/A
115	taurine	atom_site_aniso	H21	adp_11	0.0300	0.1000	N/A	Ų	232.95 % ↑
116	taurine	atom_site_aniso	H21	adp_22	0.0300	0.0355	N/A	Ų	18.36 % ↑
117	taurine	atom_site_aniso	H21	adp_33	0.0300	0.0406	N/A	Ų	35.32 % ↑
118	taurine	atom_site_aniso	H21	adp_12	0.0000	-0.0565	N/A	Ų	N/A
119	taurine	atom_site_aniso	H21	adp_13	0.0000	0.0197	N/A	Ų	N/A
120	taurine	atom_site_aniso	H21	adp_23	0.0000	0.0041	N/A	Ų	N/A
121	taurine	atom_site_aniso	H22	adp_11	0.0564	-0.0161	N/A	Ų	128.56 % ↓
122	taurine	atom_site_aniso	H22	adp_22	0.0564	0.0427	N/A	Ų	24.34 % ↓
123	taurine	atom_site_aniso	H22	adp_33	0.0564	0.0786	N/A	Ų	39.37 % ↑
124	taurine	atom_site_aniso	H22	adp_12	0.0000	0.0173	N/A	Ų	N/A
125	taurine	atom_site_aniso	H22	adp_13	0.0000	-0.0255	N/A	Ų	N/A
126	taurine	atom_site_aniso	H22	adp_23	0.0000	-0.0229	N/A	Ų	N/A
127	senju	extinction		radius	2.0159	8.7731	N/A	μm	335.19 % ↑
128	senju	linked_crystal		scale	1.3517	1.6222	N/A		20.01 % ↑

⚠️ Red fitted value: outside expected physical limits (consider adding constraints)                                               

In [28]:

project.plotter.plot_param_correlations()

project.plotter.plot_param_correlations()

⚠️ Correlation matrix is unavailable for this fit. Use the lmfit minimizer and ensure covariance estimation succeeds.             

In [29]:

project.plotter.plot_meas_vs_calc(expt_name='senju')

project.plotter.plot_meas_vs_calc(expt_name='senju')

In [30]:

structure.show_as_cif()

structure.show_as_cif()

Structure 🧩 'taurine' as cif

	CIF
1	data_taurine
2
3	_cell.length_a 5.27290000
4	_cell.length_b 11.65650000
5	_cell.length_c 7.83830000
6	_cell.angle_alpha 90.00000000
7	_cell.angle_beta 94.01100000
8	_cell.angle_gamma 90.00000000
9
10	_space_group.name_H-M_alt "P 21/c"
11	_space_group.IT_coordinate_system_code b1
12
13	loop_
14	_atom_site.label
15	_atom_site.type_symbol
16	_atom_site.fract_x
17	_atom_site.fract_y
18	_atom_site.fract_z
19	_atom_site.Wyckoff_letter
20	_atom_site.occupancy
21	_atom_site.U_iso_or_equiv
22	_atom_site.adp_type
23	S1 S 0.00000000() 0.00000000() 0.00000000() e 1.00000000 0.00836465 Uani
24	O1 O 0.00000000() 0.24088523() 0.35245565() e 1.00000000 0.05065337 Uani
25	O2 O 0.94594091() 0.33951940() 0.29573061() e 1.00000000 0.03036067 Uani
26	O3 O 0.23240086() 0.41415861() 0.51065687() e 1.00000000 0.03610452 Uani
27	N1 N 0.25696713() 0.62690168() 0.33077980() e 1.00000000 0.02662629 Uani
28	H1 H 0.14332385() 0.58980607() 0.42285223() e 1.00000000 0.04170629 Uani
29	H2 H 0.16863281() 0.69702174() 0.29820159() e 1.00000000 0.07286808 Uani
30	H3 H 0.43583115() 0.63292140() 0.36289286() e 1.00000000 0.08231988 Uani
31	C1 C 0.35513102() 0.44116656() 0.20238221() e 1.00000000 0.02346404 Uani
32	H11 H 0.52032055() 0.44500014() 0.23379243() e 1.00000000 0.08596784 Uani
33	H12 H 0.32383074() 0.37759397() 0.08486623() e 1.00000000 0.07470661 Uani
34	C2 C 0.20576669() 0.55819824() 0.17803219() e 1.00000000 0.02635411 Uani
35	H21 H 0.27166013() 0.60268895() 0.07167063() e 1.00000000 0.05872228 Uani
36	H22 H 1.00396601() 0.55973251() 0.16502313() e 1.00000000 0.03507002 Uani
37
38	loop_
39	_atom_site_aniso.label
40	_atom_site_aniso.U_11
41	_atom_site_aniso.U_22
42	_atom_site_aniso.U_33
43	_atom_site_aniso.U_12
44	_atom_site_aniso.U_13
45	_atom_site_aniso.U_23
46	S1 -0.02223835() 0.01219193() 0.03514036() -0.01546471() 0.00539581() -0.00166425()
47	O1 0.05393696() 0.05106816() 0.04695498() -0.01946728() 0.01438754() -0.00180620()
48	O2 0.02046202() 0.00945439() 0.06116561() 0.00266856() 0.01315696() 0.00061963()
49	O3 0.03786699() 0.05397759() 0.01646899() 0.01069631() -0.00470385() -0.00587536()
50	N1 0.00864554() 0.03799397() 0.03323936() 0.00392830() 0.00452819() -0.00103891()
51	H1 0.06231647() -0.00095525() 0.06375764() -0.02752084() 0.04152511() -0.00821223()
52	H2 0.08349522() 0.10145135() 0.03365765() 0.05060330() -0.00445044() 0.01960713()
53	H3 -0.00904052() 0.14939536() 0.10660481() -0.06798367() -0.01619589() -0.01082730()
54	C1 0.04073814() 0.01201079() 0.01764318() 0.00435764() 0.00035072() -0.00400308()
55	H11 0.17498888() -0.00322706() 0.08614171() 0.06693726() 0.09939752() 0.02717756()
56	H12 0.05945894() 0.14211880() 0.02254210() 0.03315763() 0.00483620() 0.00918154()
57	C2 -0.00153803() 0.05770478() 0.02289560() -0.00443173() -0.00570371() 0.00318423()
58	H21 0.09998496() 0.03554367() 0.04063820() -0.05652886() 0.01973595() 0.00409792()
59	H22 -0.01611127() 0.04268867() 0.07863266() 0.01728118() -0.02552980() -0.02294091()