Implementation and use of robust refinement in powder diffraction in the presence of impurities

Stone, K.H.; Lapidus, S.H.; Stephens, P.W.

doi:10.1107/S0021889809008450

Implementation and use of robust refinement in powder diffraction in the presence of impurities

K. H. Stone, S. H. Lapidus and P. W. Stephens

A modification to the usual least-squares analysis is implemented for the robust refinement of structural parameters from powder diffraction data in the presence of unmodeled impurities. This is accomplished in the program TOPAS-Academic by an iterative reweighting of the data as the model is refined. The method is tested and characterized using mixtures of known materials, acetaminophen and ibuprofen. The technique is also used to refine two previously unknown structures.

Keywords: least-squares analysis; Rietveld refinement; robust refinement; powder diffraction data; unmodeled impurities.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889809008450/db5058sup1.cif Contains datablocks global, Ib_pure_Rietveld, Ib_pure_Robust, Ib_68%_Single_Rietveld, Ib_68%_Dual_Rietveld, Ib_68%_Robust, Ib_56%_Single_Rietveld, Ib_56%_Dual_Rietveld, Ib_56%_Robust, Ib_28%_Single_Rietveld, Ib_28%_Dual_Rietveld, Ib_28%_Robust, Ib_19%_Single_Rietveld, Ib_19%_Dual_Rietveld, Ib_19%_Robust, Ib_6%_Single_Rietveld, Ib_6%_Dual_Rietveld, Ib_6%_Robust, Acet_pure_Rietveld, Acet_pure_Robust, Acet_93%_Single_Rietveld, Acet_93%_Dual_Rietveld, Acet_93%_Robust, Acet_79%_Single_Rietveld, Acet_79%_Dual_Rietveld, Acet_79%_Robust, Acet_69%_Single_Rietveld, Acet_69%_Dual_Rietveld, Acet_69%_Robust, Acet_38%_Single_Rietveld, Acet_38%_Dual_Rietveld, Acet_38%_Robust, Acet_25%_Single_Rietveld, Acet_25%_Dual_Rietveld, Acet_25%_Robust
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup2.rtv Contains datablock profile1
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup3.rtv Contains datablock profile2
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup4.rtv Contains datablock profile3
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup5.rtv Contains datablock profile4
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup6.rtv Contains datablock profile5
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup7.rtv Contains datablock profile6
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup8.rtv Contains datablock profile7
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup9.rtv Contains datablock profile8
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup10.rtv Contains datablock profile9
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup11.rtv Contains datablock profile10
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup12.rtv Contains datablock profile11
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889809008450/db5058sup13.rtv Contains datablock profile12
	Portable Document Format (PDF) file https://doi.org/10.1107/S0021889809008450/db5058sup14.pdf Details of refined parameters

CCDC references: 735824; 735827; 735829; 735830; 735833; 735836; 735839; 735841; 735844; 735847; 735850; 735853; 735856

Computing details top

(Ib_pure_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7287 (3) Å
M_r = 206.27	β = 99.427 (2)°
Monoclinic, P2₁/c	V = 1224.85 (8) Å³
a = 14.6696 (7) Å	Z = 4
b = 7.8890 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.699423	−0.368522	1.074608	4.23 (18)
C2a	0.654157	−0.508485	1.011932	4.23 (18)
C3a	0.694994	−0.597023	0.922044	4.23 (18)
C4a	0.781097	−0.545598	0.894832	4.23 (18)
C5a	0.826363	−0.405635	0.957508	4.23 (18)
C6a	0.785526	−0.317097	1.047396	4.23 (18)
C7a	0.654082	−0.270217	1.174412	4.23 (18)
C8a	0.599961	−0.391626	1.250368	4.23 (18)
C9a	0.575419	−0.152926	1.108221	4.23 (18)
C10a	0.826439	−0.643903	0.795028	4.23 (18)
C11a	0.905380	−0.763880	0.856696	4.23 (18)
C12a	0.958402	−0.808080	0.746566	4.23 (18)
C13a	0.860038	−0.909641	0.922883	4.23 (18)
O1a	0.616679	−0.012854	1.096878	4.23 (18)
O2a	0.501496	−0.192467	1.060567	4.23 (18)
H1a	0.577965	0.048367	1.025484	4.23 (18)
H7a	0.702426	−0.203620	1.230376	4.23 (18)
H8a	0.536991	−0.344274	1.252418	4.23 (18)
H8b	0.598950	−0.508128	1.213439	4.23 (18)
H8c	0.636688	−0.411369	1.336199	4.23 (18)
H2a	0.592750	−0.545160	1.03134	4.23 (18)
H3a	0.662711	−0.696843	0.877344	4.23 (18)
H5a	0.887770	−0.368960	0.9381	4.23 (18)
H6a	0.817809	−0.217277	1.092096	4.23 (18)
H10a	0.777682	−0.706454	0.736706	4.23 (18)
H10b	0.862877	−0.563419	0.750561	4.23 (18)
H11a	0.952774	−0.696912	0.913959	4.23 (18)
H12a	0.997431	−0.709382	0.729828	4.23 (18)
H12b	0.994427	−0.914925	0.767043	4.23 (18)
H12c	0.913383	−0.844284	0.670973	4.23 (18)
H13a	0.909210	−0.987128	0.966176	4.23 (18)
H13b	0.820259	−0.860347	0.981018	4.23 (18)
H13c	0.812812	−0.968406	0.859745	4.23 (18)

(Ib_pure_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7288 (3) Å
M_r = 206.27	β = 99.428 (2)°
Monoclinic, P2₁/c	V = 1225.05 (8) Å³
a = 14.6712 (7) Å	Z = 4
b = 7.8893 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.698951	0.628230	1.074502	4.31 (16)
C2a	0.653624	0.489831	1.010302	4.31 (16)
C3a	0.694205	0.403637	0.919377	4.31 (16)
C4a	0.780113	0.455842	0.892653	4.31 (16)
C5a	0.825441	0.594241	0.956853	4.31 (16)
C6a	0.784860	0.680435	1.047778	4.31 (16)
C7a	0.653711	0.724321	1.175866	4.31 (16)
C8a	0.595834	0.603250	1.247325	4.31 (16)
C9a	0.580359	0.849841	1.106156	4.31 (16)
C10a	0.825354	0.359751	0.791289	4.31 (16)
C11a	0.903519	0.238991	0.855118	4.31 (16)
C12a	0.960165	0.187838	0.749930	4.31 (16)
C13a	0.863390	0.088747	0.923673	4.31 (16)
O1a	0.619942	0.988473	1.094123	4.31 (16)
O2a	0.498497	0.807585	1.061312	4.31 (16)
H1a	0.577831	1.042025	1.022162	4.31 (16)
H7a	0.702553	0.785759	1.234822	4.31 (16)
H8a	0.538651	0.662902	1.26303	4.31 (16)
H8b	0.583085	0.495444	1.198563	4.31 (16)
H8c	0.635210	0.561107	1.326186	4.31 (16)
H2a	0.592242	0.452531	1.029396	4.31 (16)
H3a	0.661818	0.304750	0.873506	4.31 (16)
H5a	0.886823	0.631542	0.937759	4.31 (16)
H6a	0.817246	0.779322	1.093649	4.31 (16)
H10a	0.776451	0.299027	0.731943	4.31 (16)
H10b	0.862122	0.441197	0.748139	4.31 (16)
H11a	0.950538	0.305786	0.913104	4.31 (16)
H12a	1.000633	0.284464	0.733327	4.31 (16)
H12b	0.995027	0.080927	0.774928	4.31 (16)
H12c	0.917020	0.149462	0.673156	4.31 (16)
H13a	0.915251	0.021056	0.971560	4.31 (16)
H13b	0.819519	0.133588	0.977860	4.31 (16)
H13c	0.82075	0.020398	0.860709	4.31 (16)

(Ib_68%_Single_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7275 (4) Å
M_r = 206.27	β = 99.432 (3)°
Monoclinic, P2₁/c	V = 1224.23 (11) Å³
a = 14.6662 (9) Å	Z = 4
b = 7.8879 (4) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.700199	0.630063	1.075148	4.5 (3)
C2a	0.654572	0.490370	1.01451	4.5 (3)
C3a	0.694124	0.400947	0.924831	4.5 (3)
C4a	0.779302	0.451217	0.895792	4.5 (3)
C5a	0.824928	0.590910	0.956430	4.5 (3)
C6a	0.785376	0.680333	1.046109	4.5 (3)
C7a	0.654934	0.732402	1.17778	4.5 (3)
C8a	0.599274	0.602575	1.251094	4.5 (3)
C9a	0.573362	0.847738	1.106476	4.5 (3)
C10a	0.824566	0.348878	0.793160	4.5 (3)
C11a	0.910085	0.243257	0.864979	4.5 (3)
C12a	0.956437	0.185360	0.747354	4.5 (3)
C13a	0.860914	0.090533	0.925368	4.5 (3)
O1a	0.617255	0.985138	1.099179	4.5 (3)
O2a	0.504868	0.808835	1.062446	4.5 (3)
H1a	0.590191	1.047029	1.020408	4.5 (3)
H7a	0.704075	0.796896	1.234049	4.5 (3)
H8a	0.557755	0.531559	1.188617	4.5 (3)
H8b	0.643792	0.534654	1.311965	4.5 (3)
H8c	0.565723	0.666453	1.310181	4.5 (3)
H2a	0.593456	0.454300	1.035346	0.0 (3)
H3a	0.661387	0.300715	0.881322	0.0 (3)
H5a	0.886044	0.626980	0.935594	0.0 (3)
H6a	0.818114	0.780565	1.089618	0.0 (3)
H10a	0.776233	0.278027	0.740781	0.0 (3)
H10b	0.855968	0.429900	0.742344	0.0 (3)
H11a	0.950648	0.319404	0.924682	0.0 (3)
H12a	1.006663	0.266673	0.735661	0.0 (3)
H12b	0.978149	0.065431	0.759702	0.0 (3)
H12c	0.907639	0.173877	0.670946	0.0 (3)
H13a	0.908562	0.006610	0.963470	0.0 (3)
H13b	0.822810	0.136384	0.986917	0.0 (3)
H13c	0.811973	0.040366	0.859884	0.0 (3)

(Ib_68%_Dual_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7280 (4) Å
M_r = 206.27	β = 99.429 (3)°
Monoclinic, P2₁/c	V = 1224.61 (10) Å³
a = 14.6689 (9) Å	Z = 4
b = 7.8884 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.699091	−0.367861	1.0749	4.6 (3)
C2a	0.653930	−0.510778	1.01427	4.6 (3)
C3a	0.694577	−0.600913	0.923842	4.6 (3)
C4a	0.780384	−0.548132	0.894042	4.6 (3)
C5a	0.825544	−0.405216	0.954672	4.6 (3)
C6a	0.784898	−0.315080	1.045101	4.6 (3)
C7a	0.653966	−0.267795	1.175292	4.6 (3)
C8a	0.599498	−0.386912	1.253975	4.6 (3)
C9a	0.573090	−0.156293	1.105153	4.6 (3)
C10a	0.825509	−0.648199	0.793650	4.6 (3)
C11a	0.907831	−0.759881	0.859580	4.6 (3)
C12a	0.957875	−0.809005	0.746420	4.6 (3)
C13a	0.865443	−0.911387	0.925248	4.6 (3)
O1a	0.616677	−0.015094	1.090212	4.6 (3)
O2a	0.497672	−0.193019	1.059837	4.6 (3)
H1a	0.616734	0.058987	1.165866	4.6 (3)
H7a	0.702523	−0.200777	1.230559	4.6 (3)
H8a	0.533008	−0.390775	1.213842	4.6 (3)
H8b	0.629640	−0.500951	1.262784	4.6 (3)
H8c	0.609109	−0.348309	1.343964	4.6 (3)
H2a	0.593130	−0.548177	1.035385	4.6 (3)
H3a	0.662578	−0.702180	0.880881	4.6 (3)
H5a	0.886345	−0.367816	0.933557	4.6 (3)
H6a	0.816897	−0.213813	1.088061	4.6 (3)
H10a	0.777021	−0.715783	0.738727	4.6 (3)
H10b	0.859096	−0.567395	0.745441	4.6 (3)
H11a	0.951897	−0.687760	0.917861	4.6 (3)
H12a	1.002143	−0.717173	0.732596	4.6 (3)
H12b	0.987747	−0.922572	0.762697	4.6 (3)
H12c	0.910774	−0.833722	0.670127	4.6 (3)
H13a	0.915093	−0.995269	0.956355	4.6 (3)
H13b	0.832773	−0.866954	0.993292	4.6 (3)
H13c	0.812735	−0.961181	0.865550	4.6 (3)

(Ib_68%_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7276 (4) Å
M_r = 206.27	β = 99.437 (3)°
Monoclinic, P2₁/c	V = 1224.55 (10) Å³
a = 14.6682 (8) Å	Z = 4
b = 7.8889 (4) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.700455	0.630826	1.07573	4.6 (3)
C2a	0.654530	0.491359	1.013697	4.6 (3)
C3a	0.694296	0.402642	0.923117	4.6 (3)
C4a	0.779986	0.453394	0.894570	4.6 (3)
C5a	0.825910	0.592862	0.956603	4.6 (3)
C6a	0.786144	0.681578	1.047183	4.6 (3)
C7a	0.654715	0.732871	1.179919	4.6 (3)
C8a	0.597545	0.596239	1.247682	4.6 (3)
C9a	0.574268	0.849465	1.103493	4.6 (3)
C10a	0.825725	0.351349	0.790381	4.6 (3)
C11a	0.909556	0.240177	0.864545	4.6 (3)
C12a	0.958083	0.185033	0.746559	4.6 (3)
C13a	0.860660	0.086518	0.927183	4.6 (3)
O1a	0.617715	0.988814	1.100374	4.6 (3)
O2a	0.500872	0.808829	1.062039	4.6 (3)
H1a	0.606803	1.034676	1.01228	4.6 (3)
H7a	0.704042	0.794642	1.237876	4.6 (3)
H8a	0.556205	0.656688	1.298449	4.6 (3)
H8b	0.563714	0.518013	1.182669	4.6 (3)
H8c	0.641504	0.515991	1.298663	4.6 (3)
H2a	0.593325	0.455109	1.034087	4.6 (3)
H3a	0.661494	0.303026	0.878809	4.6 (3)
H5a	0.887115	0.629111	0.936213	4.6 (3)
H6a	0.818946	0.781194	1.091491	4.6 (3)
H10a	0.776989	0.284044	0.735655	4.6 (3)
H10b	0.858980	0.432546	0.742049	4.6 (3)
H11a	0.950920	0.314372	0.924806	4.6 (3)
H12a	1.017492	0.248299	0.749691	4.6 (3)
H12b	0.965762	0.059082	0.746440	4.6 (3)
H12c	0.913909	0.202435	0.666118	4.6 (3)
H13a	0.908977	0.007537	0.970709	4.6 (3)
H13b	0.819347	0.133293	0.984261	4.6 (3)
H13c	0.814650	0.030108	0.861035	4.6 (3)

(Ib_56%_Single_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7244 (9) Å
M_r = 206.27	β = 99.417 (6)°
Monoclinic, P2₁/c	V = 1223.6 (2) Å³
a = 14.6636 (17) Å	Z = 4
b = 7.8871 (7) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.698223	−0.367821	1.077956	3.5 (5)
C2a	0.653466	−0.504253	1.016883	3.5 (5)
C3a	0.693381	−0.592470	0.929837	3.5 (5)
C4a	0.778054	−0.544257	0.903865	3.5 (5)
C5a	0.822811	−0.407825	0.964938	3.5 (5)
C6a	0.782896	−0.319607	1.051984	3.5 (5)
C7a	0.650461	−0.262260	1.182115	3.5 (5)
C8a	0.603123	−0.414610	1.253596	3.5 (5)
C9a	0.566293	−0.129878	1.131686	3.5 (5)
C10a	0.825816	−0.649818	0.799706	3.5 (5)
C11a	0.918522	−0.742274	0.876178	3.5 (5)
C12a	0.943154	−0.830425	0.747302	3.5 (5)
C13a	0.859875	−0.895891	0.928977	3.5 (5)
O1a	0.620746	−0.006076	1.080356	3.5 (5)
O2a	0.516110	−0.188470	1.059761	3.5 (5)
H1a	0.595811	0.011076	0.988730	3.5 (5)
H7a	0.698282	−0.190793	1.2349	3.5 (5)
H8a	0.594425	−0.375655	1.339606	3.5 (5)
H8b	0.544452	−0.451861	1.19947	3.5 (5)
H8c	0.641436	−0.519676	1.254862	3.5 (5)
H2a	0.591662	−0.539445	1.035841	3.5 (5)
H3a	0.660712	−0.692055	0.885258	3.5 (5)
H5a	0.884616	−0.372633	0.945980	3.5 (5)
H6a	0.815566	−0.220023	1.096562	3.5 (5)
H10a	0.779389	−0.728964	0.752105	3.5 (5)
H10b	0.852670	−0.56837	0.744113	3.5 (5)
H11a	0.954545	−0.659135	0.935179	3.5 (5)
H12a	0.997232	−0.771162	0.721005	3.5 (5)
H12b	0.953186	−0.954795	0.76161	3.5 (5)
H12c	0.886871	−0.830527	0.680572	3.5 (5)
H13a	0.903683	−0.981608	0.973833	3.5 (5)
H13b	0.816732	−0.847356	0.982839	3.5 (5)
H13c	0.815181	−0.944536	0.857495	3.5 (5)

(Ib_56%_Dual_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7282 (3) Å
M_r = 206.27	β = 99.429 (2)°
Monoclinic, P2₁/c	V = 1224.84 (8) Å³
a = 14.6703 (6) Å	Z = 4
b = 7.8890 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.697721	−0.367952	1.074331	4.0 (2)
C2a	0.652703	−0.506647	1.010994	4.0 (2)
C3a	0.693993	−0.595017	0.922263	4.0 (2)
C4a	0.780300	−0.544692	0.896868	4.0 (2)
C5a	0.825318	−0.405997	0.960205	4.0 (2)
C6a	0.784029	−0.317627	1.048937	4.0 (2)
C7a	0.652017	−0.270135	1.172549	4.0 (2)
C8a	0.603228	−0.390330	1.254323	4.0 (2)
C9a	0.573369	−0.150321	1.113468	4.0 (2)
C10a	0.826004	−0.642509	0.798651	4.0 (2)
C11a	0.905082	−0.762217	0.856485	4.0 (2)
C12a	0.957781	−0.808330	0.747733	4.0 (2)
C13a	0.862848	−0.905395	0.927066	4.0 (2)
O1a	0.615359	−0.013055	1.087448	4.0 (2)
O2a	0.50286	−0.190028	1.058505	4.0 (2)
H1a	0.605412	0.078152	1.148546	4.0 (2)
H7a	0.699195	−0.197082	1.224982	4.0 (2)
H8a	0.539338	−0.347879	1.256917	4.0 (2)
H8b	0.604782	−0.508743	1.221474	4.0 (2)
H8c	0.641790	−0.402347	1.339802	4.0 (2)
H2a	0.590866	−0.542704	1.029189	4.0 (2)
H3a	0.661738	−0.694389	0.876883	4.0 (2)
H5a	0.887156	−0.369941	0.942011	4.0 (2)
H6a	0.816283	−0.218256	1.094317	4.0 (2)
H10a	0.777626	−0.705925	0.740328	4.0 (2)
H10b	0.862368	−0.561995	0.754102	4.0 (2)
H11a	0.954323	−0.695286	0.910574	4.0 (2)
H12a	0.994661	−0.708389	0.727494	4.0 (2)
H12b	0.995980	−0.912056	0.770964	4.0 (2)
H12c	0.913109	−0.850608	0.673768	4.0 (2)
H13a	0.912097	−0.988861	0.960632	4.0 (2)
H13b	0.830953	−0.855136	0.993889	4.0 (2)
H13c	0.809529	−0.957265	0.869731	4.0 (2)

(Ib_56%_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7265 (4) Å
M_r = 206.27	β = 99.432 (3)°
Monoclinic, P2₁/c	V = 1224.41 (10) Å³
a = 14.6698 (8) Å	Z = 4
b = 7.8878 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.695916	−0.369171	1.078468	3.0 (2)
C2a	0.651348	−0.508964	1.012991	3.0 (2)
C3a	0.693712	−0.595343	0.922683	3.0 (2)
C4a	0.780644	−0.541929	0.897853	3.0 (2)
C5a	0.825212	−0.402136	0.963329	3.0 (2)
C6a	0.782848	−0.315757	1.053637	3.0 (2)
C7a	0.649166	−0.273848	1.178126	3.0 (2)
C8a	0.604140	−0.404594	1.257967	3.0 (2)
C9a	0.578252	−0.140685	1.114487	3.0 (2)
C10a	0.827394	−0.637252	0.798194	3.0 (2)
C11a	0.907360	−0.754775	0.859866	3.0 (2)
C12a	0.951015	−0.817659	0.745495	3.0 (2)
C13a	0.862546	−0.899288	0.927754	3.0 (2)
O1a	0.619269	−0.001151	1.088065	3.0 (2)
O2a	0.510776	−0.191024	1.071792	3.0 (2)
H1a	0.588084	0.043972	1.004785	3.0 (2)
H7a	0.695466	−0.198517	1.229986	3.0 (2)
H8a	0.570736	−0.343207	1.31847	3.0 (2)
H8b	0.563716	−0.483368	1.200311	3.0 (2)
H8c	0.652467	−0.484557	1.300146	3.0 (2)
H2a	0.589663	−0.546866	1.03061	3.0 (2)
H3a	0.662087	−0.694537	0.876222	3.0 (2)
H5a	0.886897	−0.364234	0.945710	3.0 (2)
H6a	0.814473	−0.216563	1.100098	3.0 (2)
H10a	0.779495	−0.701013	0.739324	3.0 (2)
H10b	0.863162	−0.554868	0.754320	3.0 (2)
H11a	0.954711	−0.686087	0.915853	3.0 (2)
H12a	1.005313	−0.744908	0.736149	3.0 (2)
H12b	0.966597	−0.940767	0.756335	3.0 (2)
H12c	0.902634	−0.820484	0.668119	3.0 (2)
H13a	0.911668	−0.979001	0.968144	3.0 (2)
H13b	0.825289	−0.849046	0.988685	3.0 (2)
H13c	0.813179	−0.955704	0.866346	3.0 (2)

(Ib_28%_Single_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.6203 (17) Å
M_r = 206.27	β = 99.741 (12)°
Monoclinic, P2₁/c	V = 1177.3 (3) Å³
a = 14.499 (3) Å	Z = 4
b = 7.7576 (11) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.733928	−0.189671	1.049721	20.0 (14)
C2a	0.616225	−0.477876	1.000542	20.0 (14)
C3a	0.629216	−0.692796	0.791568	20.0 (14)
C4a	0.759910	−0.619511	0.631773	20.0 (14)
C5a	0.877613	−0.331306	0.680952	20.0 (14)
C6a	0.864621	−0.116386	0.889926	20.0 (14)
C7a	0.721045	0.023447	1.256943	20.0 (14)
C8a	0.717962	−0.333177	1.227208	20.0 (14)
C9a	0.714068	−0.067601	1.50872	20.0 (14)
C10a	0.772792	−0.832629	0.424551	20.0 (14)
C11a	0.956782	−0.835212	0.553214	20.0 (14)
C12a	0.906782	−0.852009	0.794727	20.0 (14)
C13a	1.063801	−0.769326	0.791629	20.0 (14)
O1a	0.564982	0.080158	0.973229	20.0 (14)
O2a	0.448319	−0.049926	1.219189	20.0 (14)
H1a	0.497072	0.049288	0.954742	20.0 (14)
H7a	0.776354	0.102335	1.272377	20.0 (14)
H8a	0.659934	−0.367732	1.167624	20.0 (14)
H8b	0.776899	−0.371768	1.198604	20.0 (14)
H8c	0.724427	−0.389517	1.312943	20.0 (14)
H2a	0.569674	−0.503979	1.057458	20.0 (14)
H3a	0.587293	−0.795449	0.774051	20.0 (14)
H5a	0.924164	−0.305203	0.624035	20.0 (14)
H6a	0.906545	−0.013732	0.907442	20.0 (14)
H10a	0.726313	−0.928448	0.421295	20.0 (14)
H10b	0.765011	−0.762196	0.344590	20.0 (14)
H11a	0.996386	−0.762062	0.506047	20.0 (14)
H12a	0.888776	−0.972935	0.812402	20.0 (14)
H12b	0.958967	−0.805763	0.859644	20.0 (14)
H12c	0.856387	−0.765873	0.800667	20.0 (14)
H13a	1.101078	−0.661682	0.787289	20.0 (14)
H13b	1.022142	−0.764805	0.857591	20.0 (14)
H13c	1.10308	−0.872469	0.820611	20.0 (14)

(Ib_28%_Dual_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7284 (5) Å
M_r = 206.27	β = 99.426 (4)°
Monoclinic, P2₁/c	V = 1224.81 (11) Å³
a = 14.6706 (9) Å	Z = 4
b = 7.8885 (4) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.698336	−0.368063	1.068225	3.1 (4)
C2a	0.653166	−0.508194	1.007367	3.1 (4)
C3a	0.693908	−0.598904	0.919358	3.1 (4)
C4a	0.779820	−0.549483	0.892208	3.1 (4)
C5a	0.824990	−0.409353	0.953066	3.1 (4)
C6a	0.784248	−0.318643	1.041075	3.1 (4)
C7a	0.653441	−0.268108	1.165205	3.1 (4)
C8a	0.603487	−0.382921	1.248134	3.1 (4)
C9a	0.566807	−0.159301	1.124191	3.1 (4)
C10a	0.824715	−0.649438	0.795228	3.1 (4)
C11a	0.903464	−0.766543	0.855602	3.1 (4)
C12a	0.960096	−0.804080	0.750269	3.1 (4)
C13a	0.866224	−0.906684	0.933193	3.1 (4)
O1a	0.616602	−0.021140	1.094391	3.1 (4)
O2a	0.499183	−0.191684	1.048711	3.1 (4)
H1a	0.577873	0.083371	1.093029	3.1 (4)
H7a	0.701094	−0.195646	1.217313	3.1 (4)
H8a	0.539632	−0.338842	1.248593	3.1 (4)
H8b	0.604831	−0.502746	1.218067	3.1 (4)
H8c	0.641251	−0.392133	1.334355	3.1 (4)
H2a	0.591574	−0.543624	1.026831	3.1 (4)
H3a	0.661525	−0.699365	0.875727	3.1 (4)
H5a	0.886582	−0.373922	0.933602	3.1 (4)
H6a	0.816631	−0.218181	1.084706	3.1 (4)
H10a	0.776098	−0.714113	0.738237	3.1 (4)
H10b	0.860732	−0.570205	0.749133	3.1 (4)
H11a	0.953263	−0.697347	0.906586	3.1 (4)
H12a	0.995970	−0.700855	0.734107	3.1 (4)
H12b	0.999669	−0.906151	0.773469	3.1 (4)
H12c	0.918077	−0.846079	0.673615	3.1 (4)
H13a	0.916075	−0.991618	0.960658	3.1 (4)
H13b	0.840531	−0.854556	1.005013	3.1 (4)
H13c	0.809279	−0.957162	0.882897	3.1 (4)

(Ib_28%_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7240 (9) Å
M_r = 206.27	β = 99.427 (6)°
Monoclinic, P2₁/c	V = 1222.8 (2) Å³
a = 14.6655 (16) Å	Z = 4
b = 7.8817 (8) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.686074	−0.400696	1.051734	0.3 (4)
C2a	0.645267	−0.547943	0.986454	0.3 (4)
C3a	0.694223	−0.638977	0.902259	0.3 (4)
C4a	0.783986	−0.582765	0.883346	0.3 (4)
C5a	0.824793	−0.435518	0.948627	0.3 (4)
C6a	0.775837	−0.344483	1.032821	0.3 (4)
C7a	0.632007	−0.300157	1.144718	0.3 (4)
C8a	0.623583	−0.431261	1.254239	0.3 (4)
C9a	0.609077	−0.108489	1.171588	0.3 (4)
C10a	0.838053	−0.683303	0.790362	0.3 (4)
C11a	0.929098	−0.754102	0.874248	0.3 (4)
C12a	0.941059	−0.812868	0.736573	0.3 (4)
C13a	0.868364	−0.879543	0.941959	0.3 (4)
O1a	0.617066	0.011163	1.074562	0.3 (4)
O2a	0.514202	−0.171808	1.084205	0.3 (4)
H1a	0.555759	0.066170	1.045981	0.3 (4)
H7a	0.665200	−0.191873	1.171034	0.3 (4)
H8a	0.587682	−0.378749	1.315912	0.3 (4)
H8b	0.596102	−0.539578	1.216726	0.3 (4)
H8c	0.686663	−0.470116	1.293627	0.3 (4)
H2a	0.582694	−0.587128	0.999638	0.3 (4)
H3a	0.665777	−0.741622	0.856753	0.3 (4)
H5a	0.887366	−0.396332	0.935442	0.3 (4)
H6a	0.804283	−0.241838	1.078328	0.3 (4)
H10a	0.796582	−0.771390	0.744005	0.3 (4)
H10b	0.863059	−0.601354	0.733274	0.3 (4)
H11a	0.964893	−0.657908	0.919214	0.3 (4)
H12a	0.974298	−0.722793	0.696039	0.3 (4)
H12b	0.972666	−0.925658	0.741300	0.3 (4)
H12c	0.879254	−0.842374	0.687052	0.3 (4)
H13a	0.909462	−0.964040	0.993173	0.3 (4)
H13b	0.829492	−0.812686	0.992673	0.3 (4)
H13c	0.819818	−0.932648	0.877393	0.3 (4)

(Ib_19%_Single_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.6655 (18) Å
M_r = 206.27	β = 99.875 (10)°
Monoclinic, P2₁/c	V = 1180.7 (3) Å³
a = 14.494 (3) Å	Z = 4
b = 7.7528 (11) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.714901	−0.266408	1.123144	20.0 (15)
C2a	0.634649	−0.529369	1.046238	20.0 (15)
C3a	0.677368	−0.678905	0.865453	20.0 (15)
C4a	0.800339	−0.565480	0.761574	20.0 (15)
C5a	0.880591	−0.302518	0.838479	20.0 (15)
C6a	0.837872	−0.152983	1.019264	20.0 (15)
C7a	0.650381	−0.040560	1.396188	20.0 (15)
C8a	0.642070	−0.417494	1.188809	20.0 (15)
C9a	0.40733	−0.083380	1.236814	20.0 (15)
C10a	0.864859	−0.791327	0.488530	20.0 (15)
C11a	0.953618	−0.788061	0.830584	20.0 (15)
C12a	1.157258	−0.641931	0.699741	20.0 (15)
C13a	0.955138	−0.635077	1.155026	20.0 (15)
O1a	0.719001	0.109158	1.112843	20.0 (15)
O2a	0.506955	−0.061613	1.116845	20.0 (15)
H1a	0.706431	0.170168	1.029038	20.0 (15)
H7a	0.708348	−0.001848	1.454156	20.0 (15)
H8a	0.656835	−0.523560	1.241807	20.0 (15)
H8b	0.579874	−0.422380	1.13136	20.0 (15)
H8c	0.684937	−0.399293	1.125846	20.0 (15)
H2a	0.583827	−0.576246	1.08917	20.0 (15)
H3a	0.644201	−0.787583	0.833670	20.0 (15)
H5a	0.931413	−0.255642	0.795547	20.0 (15)
H6a	0.871039	−0.044305	1.051048	20.0 (15)
H10a	0.80898	−0.853570	0.441633	20.0 (15)
H10b	0.892839	−0.707587	0.434368	20.0 (15)
H11a	1.022606	−0.765887	0.845762	20.0 (15)
H12a	1.136618	−0.559904	0.628057	20.0 (15)
H12b	1.204667	−0.591809	0.769400	20.0 (15)
H12c	1.192067	−0.744143	0.674702	20.0 (15)
H13a	1.011816	−0.680670	1.212221	20.0 (15)
H13b	0.950761	−0.506352	1.155025	20.0 (15)
H13c	0.894932	−0.667523	1.182683	20.0 (15)

(Ib_19%_Dual_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7316 (6) Å
M_r = 206.27	β = 99.436 (5)°
Monoclinic, P2₁/c	V = 1225.45 (15) Å³
a = 14.6730 (11) Å	Z = 4
b = 7.8892 (6) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.697762	−0.366508	1.068017	3.4 (6)
C2a	0.652166	−0.506855	1.006987	3.4 (6)
C3a	0.693455	−0.599712	0.920078	3.4 (6)
C4a	0.780339	−0.552223	0.894200	3.4 (6)
C5a	0.825935	−0.411876	0.955230	3.4 (6)
C6a	0.784646	−0.319018	1.042139	3.4 (6)
C7a	0.651638	−0.262776	1.165104	3.4 (6)
C8a	0.607872	−0.393102	1.247824	3.4 (6)
C9a	0.561583	−0.154014	1.13601	3.4 (6)
C10a	0.826463	−0.655954	0.797113	3.4 (6)
C11a	0.908321	−0.770454	0.859627	3.4 (6)
C12a	0.963427	−0.801305	0.748746	3.4 (6)
C13a	0.864788	−0.908531	0.936326	3.4 (6)
O1a	0.616573	−0.015790	1.095662	3.4 (6)
O2a	0.502240	−0.192647	1.046695	3.4 (6)
H1a	0.574483	0.074924	1.054398	3.4 (6)
H7a	0.698342	−0.185092	1.213698	3.4 (6)
H8a	0.540578	−0.406088	1.213927	3.4 (6)
H8b	0.642962	−0.502166	1.251842	3.4 (6)
H8c	0.62057	−0.356711	1.338272	3.4 (6)
H2a	0.590087	−0.540786	1.025477	3.4 (6)
H3a	0.660877	−0.699990	0.876472	3.4 (6)
H5a	0.888013	−0.377944	0.936740	3.4 (6)
H6a	0.817224	−0.21874	1.085745	3.4 (6)
H10a	0.778328	−0.724205	0.742157	3.4 (6)
H10b	0.861139	−0.577300	0.748741	3.4 (6)
H11a	0.956934	−0.698366	0.910216	3.4 (6)
H12a	1.00476	−0.702261	0.741461	3.4 (6)
H12b	0.997203	−0.911615	0.761944	3.4 (6)
H12c	0.919265	−0.825342	0.6694	3.4 (6)
H13a	0.907107	−1.008504	0.950704	3.4 (6)
H13b	0.850308	−0.857638	1.016157	3.4 (6)
H13c	0.801473	−0.937518	0.891535	3.4 (6)

(Ib_19%_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7272 (12) Å
M_r = 206.27	β = 99.439 (8)°
Monoclinic, P2₁/c	V = 1223.3 (3) Å³
a = 14.669 (2) Å	Z = 4
b = 7.8804 (11) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.683595	−0.369368	1.057497	−1.3 (4)
C2a	0.645090	−0.550842	1.011577	−1.3 (4)
C3a	0.699035	−0.663523	0.925120	−1.3 (4)
C4a	0.791485	−0.594732	0.884583	−1.3 (4)
C5a	0.829990	−0.413258	0.930503	−1.3 (4)
C6a	0.776045	−0.300577	1.01696	−1.3 (4)
C7a	0.625794	−0.248630	1.150136	−1.3 (4)
C8a	0.629166	−0.437180	1.227652	−1.3 (4)
C9a	0.646480	−0.048782	1.207366	−1.3 (4)
C10a	0.849286	−0.715470	0.791944	−1.3 (4)
C11a	0.943025	−0.811786	0.877015	−1.3 (4)
C12a	0.933559	−0.870349	0.722956	−1.3 (4)
C13a	0.858743	−0.815212	0.968412	−1.3 (4)
O1a	0.592410	−0.005571	1.020948	−1.3 (4)
O2a	0.515533	−0.176342	1.103669	−1.3 (4)
H1a	0.604463	0.114689	0.998732	−1.3 (4)
H7a	0.663063	−0.145316	1.178552	−1.3 (4)
H8a	0.616467	−0.418085	1.315357	−1.3 (4)
H8b	0.585289	−0.518566	1.177659	−1.3 (4)
H8c	0.689697	−0.494256	1.224951	−1.3 (4)
H2a	0.586801	−0.594215	1.037136	−1.3 (4)
H3a	0.674758	−0.777942	0.896167	−1.3 (4)
H5a	0.888279	−0.369886	0.904944	−1.3 (4)
H6a	0.800322	−0.186158	1.045913	−1.3 (4)
H10a	0.805749	−0.798829	0.743567	−1.3 (4)
H10b	0.880464	−0.640131	0.736821	−1.3 (4)
H11a	0.997513	−0.734037	0.884188	−1.3 (4)
H12a	0.962246	−0.781525	0.675215	−1.3 (4)
H12b	0.961114	−0.985648	0.717548	−1.3 (4)
H12c	0.867245	−0.893145	0.687898	−1.3 (4)
H13a	0.855909	−0.930464	1.006599	−1.3 (4)
H13b	0.869739	−0.722066	1.032424	−1.3 (4)
H13c	0.798898	−0.778265	0.917093	−1.3 (4)

(Ib_6%_Single_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.691 (3) Å
M_r = 206.27	β = 99.890 (17)°
Monoclinic, P2₁/c	V = 1188.8 (5) Å³
a = 14.528 (4) Å	Z = 4
b = 7.7695 (19) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.676057	−0.280905	1.073452	20 (2)
C2a	0.620334	−0.516817	0.965507	20 (2)
C3a	0.713025	−0.671245	0.860729	20 (2)
C4a	0.861439	−0.589761	0.863897	20 (2)
C5a	0.917162	−0.353849	0.971843	20 (2)
C6a	0.824472	−0.199421	1.07662	20 (2)
C7a	0.548969	−0.069169	1.217112	20 (2)
C8a	0.598619	−0.427019	1.12568	20 (2)
C9a	0.504390	0.030043	0.934854	20 (2)
C10a	0.988527	−0.801497	0.720237	20 (2)
C11a	0.895307	−0.779100	0.956987	20 (2)
C12a	0.841032	−1.115857	0.812072	20 (2)
C13a	0.927205	−0.608033	1.220138	20 (2)
O1a	0.736951	0.099651	1.141498	20 (2)
O2a	0.402127	0.022624	1.204044	20 (2)
H1a	0.776391	0.175154	1.096382	20 (2)
H7a	0.588237	−0.001316	1.285895	20 (2)
H8a	0.557856	−0.515659	1.156438	20 (2)
H8b	0.594071	−0.425783	1.031283	20 (2)
H8c	0.666897	−0.448875	1.153545	20 (2)
H2a	0.554131	−0.553164	0.964094	20 (2)
H3a	0.688168	−0.776477	0.812579	20 (2)
H5a	0.983365	−0.317501	0.973256	20 (2)
H6a	0.849328	−0.094188	1.124771	20 (2)
H10a	0.955356	−0.824367	0.631865	20 (2)
H10b	1.049546	−0.740609	0.723582	20 (2)
H11a	0.885478	−0.897736	0.988497	20 (2)
H12a	0.888379	−1.143268	0.757281	20 (2)
H12b	0.833287	−1.209299	0.873749	20 (2)
H12c	0.775913	−1.106066	0.763719	20 (2)
H13a	0.970491	−0.680618	1.281318	20 (2)
H13b	0.950049	−0.487628	1.212927	20 (2)
H13c	0.865607	−0.586706	1.247105	20 (2)

(Ib_6%_Dual_Rietveld) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.7304 (14) Å
M_r = 206.27	β = 99.430 (11)°
Monoclinic, P2₁/c	V = 1225.0 (3) Å³
a = 14.670 (2) Å	Z = 4
b = 7.8886 (12) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.694159	−0.382488	1.055232	−0.6 (8)
C2a	0.646666	−0.530284	0.998265	−0.6 (8)
C3a	0.688955	−0.634069	0.912973	−0.6 (8)
C4a	0.778738	−0.590058	0.884646	−0.6 (8)
C5a	0.826231	−0.442261	0.941613	−0.6 (8)
C6a	0.783942	−0.338476	1.026906	−0.6 (8)
C7a	0.646311	−0.265059	1.151738	−0.6 (8)
C8a	0.613787	−0.408838	1.244538	−0.6 (8)
C9a	0.556208	−0.152057	1.169575	−0.6 (8)
C10a	0.826586	−0.707487	0.788141	−0.6 (8)
C11a	0.928909	−0.766007	0.858170	−0.6 (8)
C12a	0.963207	−0.793782	0.722475	−0.6 (8)
C13a	0.863701	−0.882417	0.933318	−0.6 (8)
O1a	0.614245	−0.009553	1.099653	−0.6 (8)
O2a	0.498834	−0.161854	1.056389	−0.6 (8)
H1a	0.576800	0.096531	1.084035	−0.6 (8)
H7a	0.691384	−0.177288	1.190576	−0.6 (8)
H8a	0.559852	−0.472858	1.198126	−0.6 (8)
H8b	0.667568	−0.482805	1.278198	−0.6 (8)
H8c	0.600935	−0.354017	1.32388	−0.6 (8)
H2a	0.584397	−0.560809	1.017911	−0.6 (8)
H3a	0.656016	−0.736576	0.873463	−0.6 (8)
H5a	0.888500	−0.411736	0.921967	−0.6 (8)
H6a	0.816881	−0.235969	1.066416	−0.6 (8)
H10a	0.784775	−0.804417	0.758103	−0.6 (8)
H10b	0.842578	−0.635610	0.718051	−0.6 (8)
H11a	0.965121	−0.663934	0.892140	−0.6 (8)
H12a	0.909497	−0.828756	0.657749	−0.6 (8)
H12b	0.994629	−0.688683	0.699195	−0.6 (8)
H12c	1.015486	−0.876648	0.732622	−0.6 (8)
H13a	0.902236	−0.971502	0.983119	−0.6 (8)
H13b	0.830011	−0.808081	0.986054	−0.6 (8)
H13c	0.811195	−0.929524	0.871847	−0.6 (8)

(Ib_6%_Robust) ??? top

Crystal data top

C₁₃H₁₈O₂	c = 10.729 (2) Å
M_r = 206.27	β = 99.456 (18)°
Monoclinic, P2₁/c	V = 1221.3 (6) Å³
a = 14.683 (4) Å	Z = 4
b = 7.860 (2) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.705057	−0.328922	1.132191	−6.7 (4)
C2a	0.649879	−0.496595	1.05248	−6.7 (4)
C3a	0.701882	−0.607012	0.947149	−6.7 (4)
C4a	0.809063	−0.549758	0.921529	−6.7 (4)
C5a	0.864241	−0.382086	1.00124	−6.7 (4)
C6a	0.812238	−0.271668	1.106571	−6.7 (4)
C7a	0.650966	−0.214072	1.241751	−6.7 (4)
C8a	0.682412	−0.431437	1.240476	−6.7 (4)
C9a	0.557830	−0.093186	1.161004	−6.7 (4)
C10a	0.863154	−0.664608	0.811969	−6.7 (4)
C11a	0.927650	−0.855420	0.816093	−6.7 (4)
C12a	0.900956	−0.801467	0.653997	−6.7 (4)
C13a	0.867091	−0.793149	0.938354	−6.7 (4)
O1a	0.621498	−0.023297	1.07841	−6.7 (4)
O2a	0.519241	−0.212340	1.120276	−6.7 (4)
H1a	0.584622	0.019626	0.997866	−6.7 (4)
H7a	0.689873	−0.113702	1.27336	−6.7 (4)
H8a	0.626998	−0.503861	1.244652	−6.7 (4)
H8b	0.712158	−0.454945	1.164834	−6.7 (4)
H8c	0.734895	−0.453835	1.310572	−6.7 (4)
H2a	0.586905	−0.530234	1.067533	−6.7 (4)
H3a	0.669462	−0.705527	0.900315	−6.7 (4)
H5a	0.927215	−0.348446	0.986187	−6.7 (4)
H6a	0.844658	−0.173153	1.153405	−6.7 (4)
H10a	0.817048	−0.689396	0.734642	−6.7 (4)
H10b	0.918238	−0.599992	0.794066	−6.7 (4)
H11a	0.992360	−0.828654	0.804720	−6.7 (4)
H12a	0.934646	−0.695217	0.637892	−6.7 (4)
H12b	0.914950	−0.900294	0.601563	−6.7 (4)
H12c	0.832473	−0.792508	0.628715	−6.7 (4)
H13a	0.912189	−0.765367	1.016071	−6.7 (4)
H13b	0.824422	−0.697110	0.908269	−6.7 (4)
H13c	0.822088	−0.884105	0.951837	−6.7 (4)

(Acet_pure_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10099 (10) Å
M_r = 151.16	β = 115.7015 (8)°
Monoclinic, P2₁/a	V = 773.48 (2) Å³
a = 12.88606 (18) Å	Z = 4
b = 9.38115 (12) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.439	0.351118	−0.149101	3.14 (7)
C2a	0.51319	0.354309	−0.243711	3.14 (7)
C3a	0.60885	0.265858	−0.172260	3.14 (7)
C4a	0.63033	0.174216	−0.006199	3.14 (7)
C5a	0.55615	0.171025	0.088411	3.14 (7)
C6a	0.46048	0.259476	0.016960	3.14 (7)
C7a	0.28253	0.510617	−0.394849	3.14 (7)
C8a	0.17732	0.594543	−0.421276	3.14 (7)
N1a	0.34199	0.440558	−0.216129	3.14 (7)
O1a	0.72212	0.079352	0.054939	3.14 (7)
O2a	0.30699	0.499579	−0.545488	3.14 (7)
H1a	0.7783	0.100093	0.202318	3.14 (7)
H2a	0.4977	0.420392	−0.363458	3.14 (7)
H3a	0.66235	0.268158	−0.240483	3.14 (7)
H5a	0.57164	0.104942	0.208158	3.14 (7)
H6a	0.40699	0.257176	0.085183	3.14 (7)
H8a	0.1388	0.633031	−0.566826	3.14 (7)
H8b	0.12585	0.53344	−0.382852	3.14 (7)
H8c	0.19967	0.669984	−0.311149	3.14 (7)
H9a	0.31654	0.444164	−0.101699	3.14 (7)

(Acet_pure_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10096 (10) Å
M_r = 151.16	β = 115.7002 (9)°
Monoclinic, P2₁/a	V = 773.38 (2) Å³
a = 12.88559 (19) Å	Z = 4
b = 9.38013 (12) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43923	0.351183	−0.149993	2.76 (7)
C2a	0.51316	0.353876	−0.244280	2.76 (7)
C3a	0.60843	0.265622	−0.172710	2.76 (7)
C4a	0.62978	0.174675	−0.006852	2.76 (7)
C5a	0.55585	0.171981	0.087435	2.76 (7)
C6a	0.46058	0.260235	0.015864	2.76 (7)
C7a	0.28281	0.508995	−0.394976	2.76 (7)
C8a	0.17872	0.594775	−0.420875	2.76 (7)
N1a	0.34218	0.441407	−0.216245	2.76 (7)
O1a	0.72255	0.079423	0.055314	2.76 (7)
O2a	0.30685	0.4983	−0.545169	2.76 (7)
H1a	0.77937	0.101758	0.201665	2.76 (7)
H2a	0.49772	0.419691	−0.364304	2.76 (7)
H3a	0.66193	0.267571	−0.240941	2.76 (7)
H5a	0.57129	0.106167	0.207459	2.76 (7)
H6a	0.40708	0.258286	0.084096	2.76 (7)
H8a	0.15543	0.658003	−0.546002	2.76 (7)
H8b	0.11611	0.529034	−0.427592	2.76 (7)
H8c	0.19542	0.647847	−0.288691	2.76 (7)
H9a	0.31765	0.447791	−0.100817	2.76 (7)

(Acet_93%_Single_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10147 (14) Å
M_r = 151.16	β = 115.7023 (11)°
Monoclinic, P2₁/a	V = 773.65 (3) Å³
a = 12.8865 (2) Å	Z = 4
b = 9.38220 (17) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43791	0.351226	−0.151816	3.35 (10)
C2a	0.51282	0.354625	−0.245534	3.35 (10)
C3a	0.60872	0.265944	−0.173234	3.35 (10)
C4a	0.62972	0.173864	−0.007216	3.35 (10)
C5a	0.55482	0.170464	0.086502	3.35 (10)
C6a	0.45891	0.259145	0.014201	3.35 (10)
C7a	0.28461	0.507557	−0.392557	3.35 (10)
C8a	0.17571	0.592642	−0.426938	3.35 (10)
N1a	0.34255	0.439399	−0.212044	3.35 (10)
O1a	0.72153	0.078818	0.055788	3.35 (10)
O2a	0.30725	0.499832	−0.545287	3.35 (10)
H1a	0.78385	0.110622	0.192471	3.35 (10)
H2a	0.49771	0.420858	−0.364949	3.35 (10)
H3a	0.66259	0.268389	−0.240644	3.35 (10)
H5a	0.56992	0.104232	0.205917	3.35 (10)
H6a	0.40504	0.2567	0.081612	3.35 (10)
H8a	0.14155	0.634618	−0.570586	3.35 (10)
H8b	0.12123	0.529926	−0.39892	3.35 (10)
H8c	0.19506	0.66528	−0.313635	3.35 (10)
H9a	0.31515	0.443809	−0.100237	3.35 (10)

(Acet_93%_Dual_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10325 (11) Å
M_r = 151.16	β = 115.7017 (9)°
Monoclinic, P2₁/a	V = 774.26 (2) Å³
a = 12.89000 (19) Å	Z = 4
b = 9.38466 (13) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43879	0.351307	−0.148861	3.30 (8)
C2a	0.51303	0.354681	−0.243610	3.30 (8)
C3a	0.6088	0.266145	−0.172301	3.30 (8)
C4a	0.63033	0.174236	−0.006243	3.30 (8)
C5a	0.55609	0.170861	0.088506	3.30 (8)
C6a	0.46032	0.259397	0.017197	3.30 (8)
C7a	0.28332	0.51086	−0.393657	3.30 (8)
C8a	0.17644	0.592354	−0.421471	3.30 (8)
N1a	0.34263	0.439333	−0.214730	3.30 (8)
O1a	0.72203	0.078315	0.056995	3.30 (8)
O2a	0.30729	0.500142	−0.542817	3.30 (8)
H1a	0.78076	0.103975	0.200412	3.30 (8)
H2a	0.49753	0.420865	−0.363190	3.30 (8)
H3a	0.66226	0.268575	−0.240531	3.30 (8)
H5a	0.57159	0.104677	0.208086	3.30 (8)
H6a	0.40686	0.256967	0.085427	3.30 (8)
H8a	0.13019	0.615217	−0.572708	3.30 (8)
H8b	0.13273	0.536688	−0.359423	3.30 (8)
H8c	0.19894	0.678417	−0.329353	3.30 (8)
H9a	0.31592	0.440438	−0.101931	3.30 (8)

(Acet_93%_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10158 (13) Å
M_r = 151.16	β = 115.7008 (11)°
Monoclinic, P2₁/a	V = 773.61 (2) Å³
a = 12.8863 (2) Å	Z = 4
b = 9.38162 (15) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43867	0.351712	−0.152595	2.89 (8)
C2a	0.51346	0.35436	−0.245930	2.89 (8)
C3a	0.60897	0.265668	−0.173235	2.89 (8)
C4a	0.62971	0.174328	−0.007205	2.89 (8)
C5a	0.55492	0.17168	0.086130	2.89 (8)
C6a	0.45941	0.260372	0.013435	2.89 (8)
C7a	0.28372	0.507477	−0.394152	2.89 (8)
C8a	0.17722	0.591656	−0.424549	2.89 (8)
N1a	0.34249	0.440971	−0.212771	2.89 (8)
O1a	0.72231	0.079265	0.055943	2.89 (8)
O2a	0.30788	0.498866	−0.542541	2.89 (8)
H1a	0.77248	0.09168	0.208697	2.89 (8)
H2a	0.49851	0.420232	−0.365668	2.89 (8)
H3a	0.66291	0.267578	−0.240547	2.89 (8)
H5a	0.56987	0.105808	0.205868	2.89 (8)
H6a	0.40547	0.258462	0.080747	2.89 (8)
H8a	0.14085	0.631685	−0.569341	2.89 (8)
H8b	0.12421	0.529864	−0.391081	2.89 (8)
H8c	0.19813	0.665879	−0.312989	2.89 (8)
H9a	0.31608	0.447155	−0.099770	2.89 (8)

(Acet_79%_Single_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1018 (3) Å
M_r = 151.16	β = 115.703 (2)°
Monoclinic, P2₁/a	V = 773.73 (5) Å³
a = 12.8871 (4) Å	Z = 4
b = 9.3824 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43687	0.351708	−0.157927	3.57 (19)
C2a	0.51264	0.353893	−0.250188	3.57 (19)
C3a	0.60842	0.264654	−0.175804	3.57 (19)
C4a	0.62843	0.17323	−0.009160	3.57 (19)
C5a	0.55266	0.171044	0.083100	3.57 (19)
C6a	0.45688	0.260284	0.008717	3.57 (19)
C7a	0.28612	0.503974	−0.393926	3.57 (19)
C8a	0.17638	0.592342	−0.433683	3.57 (19)
N1a	0.34279	0.438922	−0.206978	3.57 (19)
O1a	0.72228	0.080056	0.057756	3.57 (19)
O2a	0.30824	0.500826	−0.546488	3.57 (19)
H1a	0.79196	0.128416	0.165187	3.57 (19)
H2a	0.49826	0.419563	−0.369888	3.57 (19)
H3a	0.66285	0.266223	−0.242075	3.57 (19)
H5a	0.56704	0.105374	0.202801	3.57 (19)
H6a	0.40245	0.258714	0.074988	3.57 (19)
H8a	0.15323	0.649207	−0.564821	3.57 (19)
H8b	0.11445	0.527223	−0.435797	3.57 (19)
H8c	0.19076	0.651894	−0.307978	3.57 (19)
H9a	0.31399	0.448121	−0.097503	3.57 (19)

(Acet_79%_Dual_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10342 (13) Å
M_r = 151.16	β = 115.7014 (11)°
Monoclinic, P2₁/a	V = 774.32 (3) Å³
a = 12.8905 (2) Å	Z = 4
b = 9.38488 (16) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43564	0.353413	−0.150822	3.36 (10)
C2a	0.5124	0.353353	−0.243528	3.36 (10)
C3a	0.6078	0.265535	−0.172762	3.36 (10)
C4a	0.62981	0.17466	−0.006779	3.36 (10)
C5a	0.55644	0.171602	0.088439	3.36 (10)
C6a	0.46104	0.25942	0.017673	3.36 (10)
C7a	0.28419	0.513596	−0.398277	3.36 (10)
C8a	0.17816	0.591709	−0.418872	3.36 (10)
N1a	0.34174	0.440754	−0.215267	3.36 (10)
O1a	0.72314	0.08007	0.059204	3.36 (10)
O2a	0.30756	0.499479	−0.545862	3.36 (10)
H1a	0.78942	0.120808	0.183310	3.36 (10)
H2a	0.49646	0.419145	−0.363697	3.36 (10)
H3a	0.66092	0.267749	−0.241698	3.36 (10)
H5a	0.57238	0.10581	0.208609	3.36 (10)
H6a	0.40792	0.257206	0.086610	3.36 (10)
H8a	0.17592	0.68783	−0.481278	3.36 (10)
H8b	0.10859	0.532388	−0.500726	3.36 (10)
H8c	0.17611	0.595432	−0.279841	3.36 (10)
H9a	0.31241	0.441998	−0.106004	3.36 (10)

(Acet_79%_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10150 (17) Å
M_r = 151.16	β = 115.7013 (14)°
Monoclinic, P2₁/a	V = 773.66 (3) Å³
a = 12.8870 (3) Å	Z = 4
b = 9.3819 (2) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43787	0.351892	−0.154563	3.12 (12)
C2a	0.51317	0.353998	−0.247887	3.12 (12)
C3a	0.60887	0.264556	−0.174455	3.12 (12)
C4a	0.62927	0.173008	−0.007697	3.12 (12)
C5a	0.55397	0.170902	0.085627	3.12 (12)
C6a	0.45827	0.260344	0.012195	3.12 (12)
C7a	0.28531	0.50621	−0.395916	3.12 (12)
C8a	0.1781	0.591091	−0.426994	3.12 (12)
N1a	0.34256	0.441607	−0.211740	3.12 (12)
O1a	0.72313	0.079647	0.056009	3.12 (12)
O2a	0.30873	0.49965	−0.543529	3.12 (12)
H1a	0.78039	0.104742	0.200887	3.12 (12)
H2a	0.49853	0.419739	−0.367637	3.12 (12)
H3a	0.66295	0.266068	−0.241472	3.12 (12)
H5a	0.56861	0.105161	0.205377	3.12 (12)
H6a	0.40419	0.258832	0.079212	3.12 (12)
H8a	0.14701	0.640168	−0.565658	3.12 (12)
H8b	0.1211	0.526563	−0.409604	3.12 (12)
H8c	0.19694	0.65777	−0.306716	3.12 (12)
H9a	0.31464	0.450027	−0.100957	3.12 (12)

(Acet_69%_Single_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1013 (4) Å
M_r = 151.16	β = 115.703 (3)°
Monoclinic, P2₁/a	V = 773.50 (7) Å³
a = 12.8858 (6) Å	Z = 4
b = 9.3812 (4) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.4354	0.349953	−0.161516	3.7 (3)
C2a	0.5117	0.353396	−0.252731	3.7 (3)
C3a	0.60835	0.265457	−0.176979	3.7 (3)
C4a	0.6287	0.174076	−0.010011	3.7 (3)
C5a	0.55239	0.170633	0.081205	3.7 (3)
C6a	0.45574	0.258571	0.005452	3.7 (3)
C7a	0.28926	0.5009	−0.390209	3.7 (3)
C8a	0.17717	0.591282	−0.437229	3.7 (3)
N1a	0.34401	0.439007	−0.201524	3.7 (3)
O1a	0.7215	0.07887	0.059757	3.7 (3)
O2a	0.30755	0.500916	−0.547700	3.7 (3)
H1a	0.79435	0.131317	0.146072	3.7 (3)
H2a	0.4971	0.419006	−0.372611	3.7 (3)
H3a	0.66314	0.267929	−0.242469	3.7 (3)
H5a	0.567	0.105023	0.201084	3.7 (3)
H6a	0.40096	0.256099	0.070943	3.7 (3)
H8a	0.15794	0.650522	−0.565133	3.7 (3)
H8b	0.11339	0.526158	−0.448019	3.7 (3)
H8c	0.18852	0.648525	−0.310965	3.7 (3)
H9a	0.31361	0.4507	−0.094590	3.7 (3)

(Acet_69%_Dual_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10271 (14) Å
M_r = 151.16	β = 115.7016 (11)°
Monoclinic, P2₁/a	V = 774.04 (3) Å³
a = 12.8890 (2) Å	Z = 4
b = 9.38347 (17) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43796	0.34961	−0.147365	3.36 (12)
C2a	0.51122	0.353669	−0.243567	3.36 (12)
C3a	0.60752	0.266593	−0.172849	3.36 (12)
C4a	0.63056	0.175458	−0.005929	3.36 (12)
C5a	0.55729	0.171399	0.090273	3.36 (12)
C6a	0.46099	0.258475	0.019555	3.36 (12)
C7a	0.28693	0.515182	−0.392355	3.36 (12)
C8a	0.17868	0.5909	−0.417262	3.36 (12)
N1a	0.34329	0.439554	−0.215644	3.36 (12)
O1a	0.72286	0.079356	0.058557	3.36 (12)
O2a	0.30553	0.498409	−0.546554	3.36 (12)
H1a	0.78739	0.115092	0.189708	3.36 (12)
H2a	0.4946	0.419445	−0.364038	3.36 (12)
H3a	0.6604	0.269523	−0.242281	3.36 (12)
H5a	0.57392	0.105623	0.210744	3.36 (12)
H6a	0.40811	0.255545	0.088987	3.36 (12)
H8a	0.17073	0.681859	−0.495719	3.36 (12)
H8b	0.11131	0.525475	−0.484986	3.36 (12)
H8c	0.17966	0.604792	−0.276909	3.36 (12)
H9a	0.31282	0.435525	−0.108051	3.36 (12)

(Acet_69%_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.10114 (18) Å
M_r = 151.16	β = 115.6974 (15)°
Monoclinic, P2₁/a	V = 773.50 (4) Å³
a = 12.8856 (3) Å	Z = 4
b = 9.3812 (2) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43774	0.352333	−0.156534	3.22 (14)
C2a	0.51341	0.353965	−0.249489	3.22 (14)
C3a	0.60913	0.264152	−0.175335	3.22 (14)
C4a	0.62916	0.172707	−0.008226	3.22 (14)
C5a	0.55349	0.171075	0.084729	3.22 (14)
C6a	0.45777	0.260888	0.010575	3.22 (14)
C7a	0.2887	0.505664	−0.398295	3.22 (14)
C8a	0.18059	0.591062	−0.426487	3.22 (14)
N1a	0.34197	0.442553	−0.212937	3.22 (14)
O1a	0.72746	0.086108	0.065288	3.22 (14)
O2a	0.30848	0.497565	−0.547210	3.22 (14)
H1a	0.70514	7.985238	0.074966	3.22 (14)
H2a	0.49904	0.419534	−0.369311	3.22 (14)
H3a	0.66339	0.265323	−0.241986	3.22 (14)
H5a	0.56786	0.105506	0.204551	3.22 (14)
H6a	0.40351	0.259717	0.077226	3.22 (14)
H8a	0.13798	0.621132	−0.575767	3.22 (14)
H8b	0.1329	0.533185	−0.375094	3.22 (14)
H8c	0.20354	0.672588	−0.325827	3.22 (14)
H9a	0.31102	0.452962	−0.106593	3.22 (14)

(Acet_38%_Single_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1025 (10) Å
M_r = 151.16	β = 115.709 (8)°
Monoclinic, P2₁/a	V = 773.60 (18) Å³
a = 12.8844 (16) Å	Z = 4
b = 9.3824 (12) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43156	0.340345	−0.182635	5.6 (9)
C2a	0.51479	0.339231	−0.259952	5.6 (9)
C3a	0.61089	0.249583	−0.169712	5.6 (9)
C4a	0.62374	0.161048	−0.002154	5.6 (9)
C5a	0.54051	0.162161	0.075163	5.6 (9)
C6a	0.44442	0.25181	−0.015077	5.6 (9)
C7a	0.2998	0.489649	−0.412451	5.6 (9)
C8a	0.16424	0.584184	−0.473992	5.6 (9)
N1a	0.36171	0.436638	−0.184576	5.6 (9)
O1a	0.74121	0.076218	0.067060	5.6 (9)
O2a	0.33352	0.508062	−0.544355	5.6 (9)
H1a	0.72934	0.974362	0.094380	5.6 (9)
H2a	0.50561	0.402428	−0.379555	5.6 (9)
H3a	0.6703	0.248787	−0.224901	5.6 (9)
H5a	0.54969	0.098965	0.194766	5.6 (9)
H6a	0.38501	0.252606	0.040112	5.6 (9)
H8a	0.12885	0.613566	−0.624198	5.6 (9)
H8b	0.11268	0.523048	−0.435828	5.6 (9)
H8c	0.17877	0.665745	−0.375087	5.6 (9)
H9a	0.32723	0.455009	−0.084989	5.6 (9)

(Acet_38%_Dual_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1025 (2) Å
M_r = 151.16	β = 115.702 (2)°
Monoclinic, P2₁/a	V = 774.05 (4) Å³
a = 12.8887 (4) Å	Z = 4
b = 9.3840 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43641	0.350026	−0.149856	4.0 (2)
C2a	0.51115	0.349522	−0.241539	4.0 (2)
C3a	0.60602	0.261531	−0.165262	4.0 (2)
C4a	0.62616	0.174044	0.002698	4.0 (2)
C5a	0.55142	0.174548	0.094381	4.0 (2)
C6a	0.45655	0.262539	0.018104	4.0 (2)
C7a	0.28819	0.517163	−0.395244	4.0 (2)
C8a	0.17535	0.592239	−0.422767	4.0 (2)
N1a	0.34409	0.439317	−0.220953	4.0 (2)
O1a	0.72408	0.077803	0.057802	4.0 (2)
O2a	0.30891	0.49997	−0.543581	4.0 (2)
H1a	0.79532	0.124934	0.162598	4.0 (2)
H2a	0.49652	0.41306	−0.363522	4.0 (2)
H3a	0.66029	0.261165	−0.231848	4.0 (2)
H5a	0.56605	0.11101	0.216363	4.0 (2)
H6a	0.40227	0.262905	0.084689	4.0 (2)
H8a	0.11682	0.583752	−0.571479	4.0 (2)
H8b	0.1489	0.552089	−0.320546	4.0 (2)
H8c	0.19249	0.693007	−0.373044	4.0 (2)
H9a	0.3125	0.431627	−0.115224	4.0 (2)

(Acet_38%_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1022 (4) Å
M_r = 151.16	β = 115.706 (3)°
Monoclinic, P2₁/a	V = 773.82 (6) Å³
a = 12.8869 (6) Å	Z = 4
b = 9.3833 (4) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.43622	0.35561	−0.168616	3.7 (3)
C2a	0.51865	0.35267	−0.248668	3.7 (3)
C3a	0.61176	0.257191	−0.165632	3.7 (3)
C4a	0.62244	0.16465	−0.002544	3.7 (3)
C5a	0.54001	0.16759	0.077508	3.7 (3)
C6a	0.4469	0.263069	−0.005528	3.7 (3)
C7a	0.301	0.506935	−0.397853	3.7 (3)
C8a	0.18144	0.588881	−0.444804	3.7 (3)
N1a	0.34062	0.446212	−0.211466	3.7 (3)
O1a	0.73141	0.085805	0.061398	3.7 (3)
O2a	0.31468	0.497037	−0.550507	3.7 (3)
H1a	0.71977	0.984237	0.090388	3.7 (3)
H2a	0.51105	0.418497	−0.364678	3.7 (3)
H3a	0.67039	0.2551	−0.222575	3.7 (3)
H5a	0.54761	0.101763	0.193518	3.7 (3)
H6a	0.38827	0.26516	0.051415	3.7 (3)
H8a	0.13225	0.592076	−0.599014	3.7 (3)
H8b	0.14307	0.542004	−0.365219	3.7 (3)
H8c	0.19881	0.685173	−0.377901	3.7 (3)
H9a	0.29704	0.455738	−0.124992	3.7 (3)

(Acet_25%_Single_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.236 (2) Å
M_r = 151.16	β = 117.10 (2)°
Monoclinic, P2₁/a	V = 779.7 (5) Å³
a = 12.656 (5) Å	Z = 4
b = 9.564 (3) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.31226	0.450614	−0.434155	20 (3)
C2a	0.40345	0.475653	−0.685906	20 (3)
C3a	0.59115	0.336737	−0.622136	20 (3)
C4a	0.68766	0.172783	−0.306613	20 (3)
C5a	0.59648	0.147745	−0.054861	20 (3)
C6a	0.40877	0.28666	−0.118632	20 (3)
C7a	0.94072	0.493379	−0.264216	20 (3)
C8a	0.91139	0.287186	−0.268699	20 (3)
N1a	0.22659	0.429271	−0.206867	20 (3)
O1a	0.78667	0.102077	0.161694	20 (3)
O2a	0.08257	0.360632	−0.245629	20 (3)
H1a	0.82874	0.185534	0.246586	20 (3)
H2a	0.36594	0.539361	−0.808511	20 (3)
H3a	0.62658	0.346466	−0.71996	20 (3)
H5a	0.63398	0.084037	0.067743	20 (3)
H6a	0.37334	0.276931	−0.020808	20 (3)
H8a	0.84652	0.269308	−0.229062	20 (3)
H8b	0.89449	0.248465	−0.407810	20 (3)
H8c	0.98733	0.238338	−0.177407	20 (3)
H9a	0.25496	0.330971	−0.200570	20 (3)

(Acet_25%_Dual_Rietveld) ??? top

Crystal data top

C₈H₉NO₂	c = 7.1008 (14) Å
M_r = 151.16	β = 115.714 (14)°
Monoclinic, P2₁/a	V = 773.8 (3) Å³
a = 12.885 (2) Å	Z = 4
b = 9.3862 (15) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.41931	0.332998	−0.170331	25 (5)
C2a	0.51508	0.350712	−0.249318	25 (5)
C3a	0.63707	0.282134	−0.123124	25 (5)
C4a	0.66329	0.195842	0.082056	25 (5)
C5a	0.56751	0.178128	0.161043	25 (5)
C6a	0.44553	0.246706	0.034849	25 (5)
C7a	0.27027	0.517896	−0.514151	25 (5)
C8a	0.13464	0.617263	−0.354550	25 (5)
N1a	0.31992	0.407763	−0.279640	25 (5)
O1a	0.69083	0.025016	0.091112	25 (5)
O2a	0.33709	0.489978	−0.510286	25 (5)
H1a	0.70975	0.998992	−0.027008	25 (5)
H2a	0.49839	0.405665	−0.379983	25 (5)
H3a	0.69806	0.293415	−0.173425	25 (5)
H5a	0.58421	0.123175	0.291708	25 (5)
H6a	0.38454	0.235425	0.085150	25 (5)
H8a	0.09846	0.708272	−0.426183	25 (5)
H8b	0.07735	0.542553	−0.363531	25 (5)
H8c	0.17931	0.627235	−0.199691	25 (5)
H9a	0.2846	0.418983	−0.179862	25 (5)

(Acet_25%_Robust) ??? top

Crystal data top

C₈H₉NO₂	c = 7.104 (6) Å
M_r = 151.16	β = 115.83 (5)°
Monoclinic, P2₁/a	V = 769.4 (10) Å³
a = 12.864 (8) Å	Z = 4
b = 9.354 (5) Å

Data collection top

Double Si(111) monochromator

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	B_iso*/B_eq
C1a	0.46952	0.362726	−0.236685	1.7 (10)
C2a	0.58923	0.333766	−0.282712	1.7 (10)
C3a	0.68139	0.19294	−0.161956	1.7 (10)
C4a	0.65384	0.081074	0.004825	1.7 (10)
C5a	0.53413	0.110034	0.050852	1.7 (10)
C6a	0.44197	0.25086	−0.069904	1.7 (10)
C7a	0.30217	0.448142	−0.443813	1.7 (10)
C8a	0.15371	0.470043	−0.521604	1.7 (10)
N1a	0.39985	0.406167	−0.217691	1.7 (10)
O1a	0.75053	0.912339	0.010053	1.7 (10)
O2a	0.35109	0.485694	−0.505480	1.7 (10)
H1a	0.81162	0.942869	−0.032759	1.7 (10)
H2a	0.60516	0.398457	−0.379159	1.7 (10)
H3a	0.75061	0.176193	−0.188573	1.7 (10)
H5a	0.5182	0.045343	0.147299	1.7 (10)
H6a	0.37275	0.267607	−0.043287	1.7 (10)
H8a	0.11098	0.386176	−0.607944	1.7 (10)
H8b	0.1395	0.485707	−0.395514	1.7 (10)
H8c	0.128	0.56371	−0.595257	1.7 (10)
H9a	0.37873	0.388957	−0.099762	1.7 (10)

Format		BIBTeX
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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text