Occupational modulation in the (3+1)-dimensional incommensurate structure of (2S,3S)-2-amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate
Authors:Sanders, Kyana M.; Bruffy, Samantha K.; Buller, Andrew R.; Petricek, Vaclav; Guzei, Ilia A.
Journal:Acta Crystallographica, Section C 80 523-533 (2024)
DOI:https://doi.org/10.1107/S2053229624007009
B-IncStrDB ID: 9GYXSFst2pE Entry date: 2024-08-01 Last revision: 2024-09-11
buller05a_AVG
Chemical data
Full Name: (2S,3S)-2-Amino-3-hydroxy-3-methyl-4-phenoxybutanoic acid dihydrate [ Help ]
Formula moiety: C11 H15 N O4, 2(H2 O) [ Help ]
Structural Formula Sum: C11 H19 N O6 [ Help ]
Formula (IUPAC): C11 H15 N O4, 2H2 O [ Help ]
Formula weight: 261.27 Da [ Help ]
Absolute configuration: ad [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P 21 21 21 [ Help ]
Space group name (Hall): P 2ac 2ab [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x+1/2, -y, z+1/2 |
| 3 | -x, y+1/2, -z+1/2 |
| 4 | x+1/2, -y+1/2, -z |
a: 5.6620(5) Å [ Help ]
b: 6.3235(5) Å [ Help ]
c: 35.277(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1263.05(18) Å3 [ Help ]
Z: 4 [ Help ]
Cell determination reflection Nb.: 9795 [ Help ]
θ(min) for cell determination: 5.015 ° [ Help ]
θ(max) for cell determination: 74.182 ° [ Help ]
Cell measurement temperature: 100.00 K [ Help ]
μ: 0.950 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: (SADABS; Krause et al., 2015) [ Help ]
Minimum transmission factor: 0.6738 [ Help ]
Maximum transmission factor: 0.7538 [ Help ]
Refinement details
Total nb. of reflections: 2563 [ Help ]
Nb. of observed reflections: 2552 [ Help ]
Intense reflections threshold: I > 2σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
R(all): 0.0254 [ Help ]
R(obs): 0.0253 [ Help ]
wR(obs): 0.0675 [ Help ]
wR(all): 0.0676 [ Help ]
S(all): 1.084 [ Help ]
Restrained S(all): 1.083 [ Help ]
Nb. of reflections: 2563 [ Help ]
Nb. of parameters: 204 [ Help ]
Number of restraints: 6 [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: w=1/[σ2(Fo2)+(0.0367P)2+0.2752P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.001 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 0.235 e_Å-3 [ Help ]
Δρ(min): -0.152 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Extinction coefficient: . [ Help ]
Absolute structure remarks: Flack x determined using 1015 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) [ Help ]
Flack parameter: 0.02(3) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|
| O | O1 | 0.77459(19) | 0.35328(16) | 0.58995(3) | 0.0200(2) | Uani | d | 1 | . | . |
| O | O2 | 0.75282(19) | 0.17840(18) | 0.53487(3) | 0.0212(2) | Uani | d | 1 | . | . |
| O | O3 | 0.09673(19) | 0.04129(18) | 0.60514(3) | 0.0192(2) | Uani | d | 1 | . | . |
| H | H3 | 0.018(4) | 0.154(4) | 0.6046(6) | 0.029 | Uiso | d | 1 | . | . |
| O | O4 | 0.20681(19) | 0.40132(17) | 0.64169(3) | 0.0198(2) | Uani | d | 1 | . | . |
| N | N1 | 0.2843(2) | 0.1333(2) | 0.53720(4) | 0.0194(3) | Uani | d | 1 | . | . |
| H | H1A | 0.306(4) | 0.214(4) | 0.5161(6) | 0.029 | Uiso | d | 1 | . | . |
| H | H1B | 0.131(4) | 0.130(4) | 0.5410(6) | 0.029 | Uiso | d | 1 | . | . |
| H | H1C | 0.349(4) | 0.002(4) | 0.5315(6) | 0.029 | Uiso | d | 1 | . | . |
| C | C1 | 0.6642(3) | 0.2581(2) | 0.56421(4) | 0.0166(3) | Uani | d | 1 | . | . |
| C | C2 | 0.3974(3) | 0.2351(2) | 0.57079(4) | 0.0153(3) | Uani | d | 1 | . | . |
| H | H2 | 0.328394 | 0.379641 | 0.573931 | 0.018 | Uiso | calc | 1 | . | . |
| C | C3 | 0.3394(3) | 0.1034(2) | 0.60708(4) | 0.0164(3) | Uani | d | 1 | . | . |
| C | C4 | 0.4853(3) | -0.0984(2) | 0.60979(5) | 0.0232(3) | Uani | d | 1 | . | . |
| H | H4A | 0.433026 | -0.181176 | 0.631726 | 0.035 | Uiso | calc | 1 | . | . |
| H | H4B | 0.652469 | -0.061907 | 0.612742 | 0.035 | Uiso | calc | 1 | . | . |
| H | H4C | 0.464163 | -0.181953 | 0.586637 | 0.035 | Uiso | calc | 1 | . | . |
| C | C5 | 0.3762(3) | 0.2344(2) | 0.64295(4) | 0.0174(3) | Uani | d | 1 | . | . |
| H | H5A | 0.351788 | 0.145987 | 0.665778 | 0.021 | Uiso | calc | 1 | . | . |
| H | H5B | 0.538421 | 0.292615 | 0.643639 | 0.021 | Uiso | calc | 1 | . | . |
| C | C6 | 0.1912(3) | 0.5330(2) | 0.67242(4) | 0.0181(3) | Uani | d | 1 | . | . |
| C | C7 | 0.3624(3) | 0.5455(3) | 0.70074(4) | 0.0218(3) | Uani | d | 1 | . | . |
| H | H7 | 0.496642 | 0.455388 | 0.700225 | 0.026 | Uiso | calc | 1 | . | . |
| C | C8 | 0.3333(3) | 0.6922(3) | 0.72980(5) | 0.0274(4) | Uani | d | 1 | . | . |
| H | H8 | 0.449505 | 0.702159 | 0.749138 | 0.033 | Uiso | calc | 1 | . | . |
| C | C9 | 0.1385(3) | 0.8235(3) | 0.73102(5) | 0.0286(4) | Uani | d | 1 | . | . |
| H | H9 | 0.120535 | 0.922759 | 0.751028 | 0.034 | Uiso | calc | 1 | . | . |
| C | C10 | -0.0315(3) | 0.8088(3) | 0.70256(5) | 0.0255(3) | Uani | d | 1 | . | . |
| H | H10 | -0.165376 | 0.899331 | 0.703137 | 0.031 | Uiso | calc | 1 | . | . |
| C | C11 | -0.0071(3) | 0.6635(3) | 0.67346(4) | 0.0211(3) | Uani | d | 1 | . | . |
| H | H11 | -0.124634 | 0.652909 | 0.654335 | 0.025 | Uiso | calc | 1 | . | . |
| O | O5 | 0.9863(2) | 0.6961(2) | 0.55900(3) | 0.0304(3) | Uani | d | 1 | . | . |
| H | H5C | 0.935(5) | 0.582(4) | 0.5723(7) | 0.046 | Uiso | d | 1 | . | . |
| H | H5D | 1.015(5) | 0.789(4) | 0.5772(7) | 0.046 | Uiso | d | 1 | . | . |
| O | O6 | 1.0244(13) | 0.7627(5) | 0.48076(7) | 0.0262(9) | Uani | d | 0.625(16) | A | 1 |
| H | H6A | 1.174(3) | 0.730(6) | 0.4696(7) | 0.039 | Uiso | d | 0.625(16) | A | 1 |
| H | H6B | 1.048(5) | 0.744(7) | 0.5074(2) | 0.039 | Uiso | d | 0.625(16) | A | 1 |
| O | O7 | 0.911(3) | 0.7813(8) | 0.48425(15) | 0.0337(19) | Uani | d | 0.375(16) | A | 2 |
| H | H7A | 0.768(7) | 0.852(10) | 0.4767(14) | 0.051 | Uiso | d | 0.375(16) | A | 2 |
| H | H7B | 0.900(10) | 0.773(11) | 0.5113(3) | 0.051 | Uiso | d | 0.375(16) | A | 2 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| O1 | 0.0153(5) | 0.0168(5) | 0.0278(5) | -0.0033(4) | -0.0053(4) | 0.0002(4) |
| O2 | 0.0138(5) | 0.0222(5) | 0.0276(5) | 0.0012(4) | 0.0011(4) | -0.0020(4) |
| O3 | 0.0123(5) | 0.0155(5) | 0.0299(6) | -0.0023(4) | -0.0039(4) | 0.0026(4) |
| O4 | 0.0181(5) | 0.0235(5) | 0.0179(5) | 0.0048(4) | -0.0035(4) | -0.0020(4) |
| N1 | 0.0121(6) | 0.0249(7) | 0.0211(6) | -0.0006(5) | -0.0010(5) | -0.0059(5) |
| C1 | 0.0142(7) | 0.0114(6) | 0.0242(7) | 0.0006(5) | -0.0023(6) | 0.0023(5) |
| C2 | 0.0129(7) | 0.0142(6) | 0.0188(7) | 0.0005(5) | -0.0030(5) | -0.0021(5) |
| C3 | 0.0124(7) | 0.0141(6) | 0.0228(7) | -0.0015(5) | -0.0034(5) | 0.0013(5) |
| C4 | 0.0185(8) | 0.0152(7) | 0.0360(8) | 0.0006(6) | -0.0075(6) | 0.0028(6) |
| C5 | 0.0142(7) | 0.0187(7) | 0.0195(7) | 0.0001(6) | -0.0033(5) | 0.0021(5) |
| C6 | 0.0180(7) | 0.0207(7) | 0.0154(6) | -0.0031(6) | 0.0015(6) | 0.0015(6) |
| C7 | 0.0188(8) | 0.0271(8) | 0.0194(7) | -0.0007(7) | -0.0015(6) | 0.0011(6) |
| C8 | 0.0261(8) | 0.0352(9) | 0.0208(7) | -0.0041(7) | -0.0034(6) | -0.0033(7) |
| C9 | 0.0325(9) | 0.0296(9) | 0.0239(8) | -0.0026(7) | 0.0026(7) | -0.0075(7) |
| C10 | 0.0243(8) | 0.0263(8) | 0.0259(7) | 0.0015(7) | 0.0046(6) | -0.0008(6) |
| C11 | 0.0186(7) | 0.0245(8) | 0.0202(7) | -0.0005(7) | -0.0002(6) | 0.0015(6) |
| O5 | 0.0359(7) | 0.0280(6) | 0.0274(6) | -0.0158(6) | 0.0033(5) | -0.0038(5) |
| O6 | 0.019(2) | 0.0292(12) | 0.0303(12) | 0.0007(12) | 0.0003(10) | -0.0079(8) |
| O7 | 0.037(6) | 0.035(2) | 0.0289(19) | 0.005(2) | -0.003(2) | -0.0099(15) |
buller05a_NS2
Chemical data
Formula moiety: C11 H15 N O4, 2(H2 O) [ Help ]
Structural Formula Sum: C11 H19 N O6 [ Help ]
Formula weight: 261.277 Da [ Help ]
Absolute configuration: ad [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P 21 21 21 [ Help ]
Space group name (Hall): P 2ac 2ab [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | x+1/2,-y+1/2,-z |
| 3 | -x,y+1/2,-z+1/2 |
| 4 | -x+1/2,-y,z+1/2 |
a: 5.6620(5) Å [ Help ]
b: 6.3235(5) Å [ Help ]
c: 35.277(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1263.05(18) Å3 [ Help ]
Z: 4 [ Help ]
Cell determination reflection Nb.: 9795 [ Help ]
θ(min) for cell determination: 5.015 ° [ Help ]
θ(max) for cell determination: 74.182 ° [ Help ]
Cell measurement temperature: 100.00 K [ Help ]
μ: 0.949 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: (SADABS; Bruker, 2016) [ Help ]
Minimum transmission factor: 0.6738 [ Help ]
Maximum transmission factor: 0.7538 [ Help ]
Refinement details
Total nb. of reflections: 2563 [ Help ]
Nb. of observed reflections: 2552 [ Help ]
Intense reflections threshold: I>=2u(I) [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
R(all): 0.0123 [ Help ]
R(obs): 0.0122 [ Help ]
wR(obs): 0.0299 [ Help ]
wR(all): 0.0300 [ Help ]
S(all): 1.1151 [ Help ]
Restrained S(all): 1.1091 [ Help ]
Nb. of reflections: 2563 [ Help ]
Nb. of parameters: 362 [ Help ]
Number of restraints: 24 [ Help ]
Number of constraints: 1 [ Help ]
Refinement of hydrogen atoms: refall [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: w=1/[σ2(Fo2)+(0.0097P)2+0.0709P] where P=(Fo2+2Fc2)/3 [ Help ]
Refinement remarks: WARNING the original value of shift/su_max (-0.0006) has been corrected. It must be positive. [ Help ]
Δ/σ(max): 0.0006 [ Help ]
Δ/σ(mean): 0.0001 [ Help ]
Δρ(max): 0.1858 e_Å-3 [ Help ]
Δρ(min): -0.1100 e_Å-3 [ Help ]
Absolute structure remarks: Hooft et al. (2010) [ Help ]
Flack parameter: 0.03(2) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Occupancy | Disordered group |
|---|---|---|---|---|---|---|---|---|
| O | O1 | 0.77437(7) | 0.35306(6) | 0.589926(12) | 0.01774(9) | Uani | 1.000000 | . |
| O | O2 | 0.75252(7) | 0.17855(7) | 0.534948(12) | 0.01890(9) | Uani | 1.000000 | . |
| O | O3 | 0.09683(8) | 0.04224(8) | 0.605129(12) | 0.01708(9) | Uani | 1.000000 | . |
| H | H3 | 0.0043(16) | 0.1639(15) | 0.6053(3) | 0.032(2) | Uani | 1.000000 | . |
| O | O4 | 0.20737(7) | 0.40128(7) | 0.641799(11) | 0.01761(9) | Uani | 1.000000 | . |
| N | N1 | 0.28430(11) | 0.13274(11) | 0.537224(16) | 0.01764(11) | Uani | 1.000000 | . |
| H | H1a | 0.3020(17) | 0.2260(16) | 0.5145(3) | 0.041(3) | Uani | 1.000000 | . |
| H | H1b | 0.1117(19) | 0.1261(17) | 0.5407(2) | 0.041(2) | Uani | 1.000000 | . |
| H | H1c | 0.3549(16) | -0.0150(16) | 0.5316(3) | 0.035(2) | Uani | 1.000000 | . |
| C | C1 | 0.66360(10) | 0.25804(8) | 0.564195(16) | 0.01440(11) | Uani | 1.000000 | . |
| C | C2 | 0.39689(10) | 0.23499(9) | 0.570782(15) | 0.01303(11) | Uani | 1.000000 | . |
| H | H2 | 0.3217(13) | 0.3912(12) | 0.5739(2) | 0.0231(18) | Uani | 1.000000 | . |
| C | C3 | 0.33884(10) | 0.10342(9) | 0.607067(16) | 0.01434(11) | Uani | 1.000000 | . |
| C | C4 | 0.48519(12) | -0.09799(10) | 0.60982(2) | 0.02125(13) | Uani | 1.000000 | . |
| H | H4a | 0.4269(16) | -0.1881(14) | 0.6338(3) | 0.047(3) | Uani | 1.000000 | . |
| H | H4b | 0.4718(18) | -0.1925(14) | 0.5858(3) | 0.057(3) | Uani | 1.000000 | . |
| H | H4c | 0.6674(16) | -0.0616(14) | 0.6136(3) | 0.040(2) | Uani | 1.000000 | . |
| C | C5 | 0.37576(11) | 0.23444(9) | 0.642933(16) | 0.01566(12) | Uani | 1.000000 | . |
| H | H5a | 0.5560(14) | 0.2965(13) | 0.6437(2) | 0.0262(18) | Uani | 1.000000 | . |
| H | H5b | 0.3426(15) | 0.1320(13) | 0.6668(2) | 0.034(2) | Uani | 1.000000 | . |
| C | C6 | 0.19133(10) | 0.53256(9) | 0.672316(15) | 0.01569(12) | Uani | 1.000000 | . |
| C | C7 | 0.36245(12) | 0.54518(10) | 0.700666(16) | 0.01958(13) | Uani | 1.000000 | . |
| H | H7 | 0.5161(15) | 0.4471(15) | 0.6995(2) | 0.038(2) | Uani | 1.000000 | . |
| C | C8 | 0.33385(12) | 0.69197(11) | 0.729910(18) | 0.02512(14) | Uani | 1.000000 | . |
| H | H8 | 0.4705(17) | 0.7056(16) | 0.7512(3) | 0.050(3) | Uani | 1.000000 | . |
| C | C9 | 0.13842(13) | 0.82415(12) | 0.731129(18) | 0.02642(14) | Uani | 1.000000 | . |
| H | H9 | 0.1184(17) | 0.9382(15) | 0.7538(2) | 0.047(2) | Uani | 1.000000 | . |
| C | C10 | -0.03199(13) | 0.80911(11) | 0.702505(17) | 0.02329(13) | Uani | 1.000000 | . |
| H | H10 | -0.1850(16) | 0.9134(15) | 0.7024(2) | 0.040(2) | Uani | 1.000000 | . |
| C | C11 | -0.00711(11) | 0.66345(10) | 0.673358(17) | 0.01900(12) | Uani | 1.000000 | . |
| H | H11 | -0.1352(16) | 0.6483(14) | 0.6510(2) | 0.034(2) | Uani | 1.000000 | . |
| O | O5 | 0.98659(10) | 0.69610(10) | 0.559225(14) | 0.02804(11) | Uani | 1.000000 | . |
| H | H5c | 0.927(2) | 0.5706(18) | 0.5727(3) | 0.041(3) | Uani | 1.000000 | . |
| H | H5d | 1.016(2) | 0.8033(16) | 0.5779(3) | 0.044(3) | Uani | 1.000000 | . |
| O | O6 | 1.0241(7) | 0.7630(2) | 0.48087(3) | 0.0237(5) | Uani | 0.632(9) | 1 |
| H | H6a | 1.1796(14) | 0.747(4) | 0.4705(3) | 0.056(6) | Uani | 0.632(9) | 1 |
| H | H6b | 1.044(2) | 0.738(3) | 0.50751(12) | 0.041(4) | Uani | 0.632(9) | 1 |
| O | O7 | 0.9082(14) | 0.7811(3) | 0.48451(6) | 0.0297(9) | Uani | 0.368(9) | 2 |
| H | H7a | 0.761(3) | 0.837(6) | 0.4756(6) | 0.062(10) | Uani | 0.368(9) | 2 |
| H | H7b | 0.882(5) | 0.754(8) | 0.5109(4) | 0.082(13) | Uani | 0.368(9) | 2 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| O1 | 0.0122(2) | 0.01583(19) | 0.0252(2) | -0.00338(15) | -0.00481(16) | -0.00044(16) |
| O2 | 0.0108(2) | 0.0208(2) | 0.0251(2) | 0.00061(17) | 0.00094(16) | -0.00322(16) |
| O3 | 0.0122(2) | 0.0137(2) | 0.0254(2) | -0.00303(16) | -0.00361(16) | 0.00248(18) |
| H3 | 0.032(5) | 0.021(5) | 0.043(6) | -0.002(5) | -0.006(4) | 0.001(4) |
| O4 | 0.0156(2) | 0.0221(2) | 0.01512(18) | 0.00336(16) | -0.00348(15) | -0.00147(16) |
| N1 | 0.0104(3) | 0.0230(3) | 0.0196(3) | -0.0005(2) | -0.0016(2) | -0.0059(2) |
| H1a | 0.030(6) | 0.031(5) | 0.061(7) | -0.012(5) | -0.019(5) | 0.012(6) |
| H1b | 0.032(6) | 0.062(7) | 0.028(5) | -0.014(6) | 0.002(4) | -0.018(5) |
| H1c | 0.023(5) | 0.034(6) | 0.049(6) | 0.017(5) | -0.002(5) | -0.022(5) |
| C1 | 0.0107(3) | 0.0116(2) | 0.0210(3) | 0.00003(19) | -0.0015(2) | -0.0001(2) |
| C2 | 0.0088(3) | 0.0124(3) | 0.0179(3) | 0.0009(2) | -0.0014(2) | -0.0013(2) |
| H2 | 0.022(4) | 0.018(4) | 0.029(4) | 0.001(4) | 0.003(3) | -0.003(3) |
| C3 | 0.0114(3) | 0.0111(2) | 0.0205(3) | -0.00053(19) | -0.0035(2) | 0.0011(2) |
| C4 | 0.0160(3) | 0.0127(3) | 0.0351(3) | 0.0010(2) | -0.0069(3) | 0.0027(3) |
| H4a | 0.036(5) | 0.036(6) | 0.069(6) | 0.007(5) | 0.006(5) | 0.028(5) |
| H4b | 0.062(7) | 0.027(5) | 0.081(7) | 0.021(5) | -0.033(6) | -0.019(5) |
| H4c | 0.029(5) | 0.035(5) | 0.056(6) | 0.001(4) | -0.005(4) | -0.001(5) |
| C5 | 0.0123(3) | 0.0174(3) | 0.0173(3) | -0.0012(2) | -0.0036(2) | 0.0021(2) |
| H5a | 0.025(5) | 0.032(5) | 0.022(4) | -0.004(4) | -0.002(3) | 0.003(4) |
| H5b | 0.032(5) | 0.031(5) | 0.037(5) | -0.007(4) | -0.005(4) | 0.021(4) |
| C6 | 0.0138(3) | 0.0197(3) | 0.0136(2) | -0.0002(2) | -0.0002(2) | 0.0004(2) |
| C7 | 0.0164(3) | 0.0263(3) | 0.0160(3) | 0.0001(3) | -0.0026(2) | -0.0016(2) |
| H7 | 0.031(5) | 0.052(6) | 0.031(4) | 0.007(5) | -0.006(4) | 0.000(4) |
| C8 | 0.0241(3) | 0.0322(3) | 0.0190(3) | -0.0011(3) | -0.0040(3) | -0.0064(3) |
| H8 | 0.045(6) | 0.059(7) | 0.045(5) | 0.001(5) | -0.002(5) | -0.032(5) |
| C9 | 0.0278(3) | 0.0288(3) | 0.0227(3) | 0.0001(3) | 0.0001(3) | -0.0079(3) |
| H9 | 0.049(6) | 0.043(6) | 0.048(5) | -0.006(5) | 0.003(5) | -0.019(5) |
| C10 | 0.0225(3) | 0.0250(3) | 0.0224(3) | 0.0027(3) | 0.0020(2) | -0.0038(2) |
| H10 | 0.039(6) | 0.044(6) | 0.038(5) | 0.014(5) | -0.001(4) | -0.011(4) |
| C11 | 0.0168(3) | 0.0223(3) | 0.0179(3) | 0.0024(3) | -0.0006(2) | -0.0007(2) |
| H11 | 0.033(5) | 0.033(5) | 0.036(5) | 0.005(4) | 0.001(4) | -0.003(4) |
| O5 | 0.0312(3) | 0.0272(3) | 0.0257(2) | -0.0143(2) | 0.0025(2) | -0.0028(2) |
| H5c | 0.042(8) | 0.018(6) | 0.062(8) | -0.012(6) | 0.007(6) | 0.008(6) |
| H5d | 0.073(8) | 0.028(5) | 0.032(5) | -0.011(6) | -0.010(5) | -0.014(5) |
| O6 | 0.0183(12) | 0.0244(4) | 0.0283(5) | -0.0004(5) | -0.0004(4) | -0.0080(3) |
| H6a | 0.025(5) | 0.101(16) | 0.043(7) | 0.008(4) | 0.006(3) | -0.012(7) |
| H6b | 0.047(10) | 0.048(10) | 0.028(4) | 0.016(8) | -0.001(2) | -0.006(2) |
| O7 | 0.029(3) | 0.0323(8) | 0.0276(8) | 0.0022(9) | -0.0004(10) | -0.0110(6) |
| H7a | 0.032(7) | 0.11(3) | 0.045(9) | 0.019(5) | 0.011(3) | 0.031(10) |
| H7b | 0.059(14) | 0.15(3) | 0.036(3) | 0.068(11) | 0.017(3) | 0.021(4) |
buller05a_supercell
Chemical data
Formula moiety: C11 H15 N O4, 2(H2 O) [ Help ]
Structural Formula Sum: C11 H19 N O6 [ Help ]
Formula weight: 261.27 Da [ Help ]
Absolute configuration: ad [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Space group name (H-M): P 1 1 21 (*) [ Help ]
Space group name (Hall): P 2ac [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x, y, z |
| 2 | -x+1/2, -y, z+1/2 |
a: 5.6737(11) Å [ Help ]
b: 19.021(4) Å [ Help ]
c: 35.298(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90.030(7) ° [ Help ]
Volume: 3809.4(12) Å3 [ Help ]
Z: 12 [ Help ]
Cell determination reflection Nb.: 9379 [ Help ]
θ(min) for cell determination: 5.012 ° [ Help ]
θ(max) for cell determination: 79.568 ° [ Help ]
Cell measurement temperature: 100 K [ Help ]
μ: 0.945 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: (SADABS; Krause et al., 2015) [ Help ]
Minimum transmission factor: 0.6776 [ Help ]
Maximum transmission factor: 0.7542 [ Help ]
Refinement details
Total nb. of reflections: 15929 [ Help ]
Nb. of observed reflections: 14589 [ Help ]
Intense reflections threshold: I > 2σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
R(all): 0.0575 [ Help ]
R(obs): 0.0531 [ Help ]
wR(obs): 0.1533 [ Help ]
wR(all): 0.1581 [ Help ]
S(all): 1.072 [ Help ]
Restrained S(all): 1.072 [ Help ]
Nb. of reflections: 15929 [ Help ]
Nb. of parameters: 1055 [ Help ]
Number of restraints: 5 [ Help ]
Refinement of hydrogen atoms: constr [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: w=1/[σ2(Fo2)+(0.1093P)2+0.3073P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): 0.000 [ Help ]
Δ/σ(mean): 0.000 [ Help ]
Δρ(max): 0.547 e_Å-3 [ Help ]
Δρ(min): -0.394 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Extinction coefficient: . [ Help ]
Absolute structure remarks: Flack x determined using 6269 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) [ Help ]
Flack parameter: 0.03(6) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Occupancy | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|
| O | O1 | 0.7713(3) | 0.11768(10) | 0.59162(5) | 0.0180(4) | Uani | d | 1 | . | . |
| O | O2 | 0.7540(3) | 0.05914(10) | 0.53664(5) | 0.0182(4) | Uani | d | 1 | . | . |
| O | O3 | 0.0921(3) | 0.01376(10) | 0.60632(5) | 0.0172(4) | Uani | d | 1 | . | . |
| H | H3 | 0.007520 | 0.049931 | 0.605182 | 0.026 | Uiso | calc | 1 | . | . |
| O | O4 | 0.2058(3) | 0.13387(10) | 0.64275(5) | 0.0192(4) | Uani | d | 1 | . | . |
| N | N1 | 0.2855(4) | 0.04277(12) | 0.53831(6) | 0.0164(4) | Uani | d | 1 | . | . |
| H | H1A | 0.310833 | 0.069564 | 0.517341 | 0.020 | Uiso | calc | 1 | . | . |
| H | H1B | 0.127747 | 0.038067 | 0.542216 | 0.020 | Uiso | calc | 1 | . | . |
| H | H1C | 0.350995 | -0.000425 | 0.534890 | 0.020 | Uiso | calc | 1 | . | . |
| C | C1 | 0.6628(4) | 0.08567(12) | 0.56572(7) | 0.0142(5) | Uani | d | 1 | . | . |
| C | C2 | 0.3956(4) | 0.07750(12) | 0.57200(6) | 0.0131(4) | Uani | d | 1 | . | . |
| H | H2 | 0.325415 | 0.125427 | 0.574812 | 0.016 | Uiso | calc | 1 | . | . |
| C | C3 | 0.3361(4) | 0.03399(13) | 0.60836(7) | 0.0146(5) | Uani | d | 1 | . | . |
| C | C4 | 0.4798(5) | -0.03368(13) | 0.61133(8) | 0.0190(5) | Uani | d | 1 | . | . |
| H | H4A | 0.436901 | -0.058649 | 0.634620 | 0.028 | Uiso | calc | 1 | . | . |
| H | H4B | 0.648135 | -0.022140 | 0.611897 | 0.028 | Uiso | calc | 1 | . | . |
| H | H4C | 0.446600 | -0.063647 | 0.589389 | 0.028 | Uiso | calc | 1 | . | . |
| C | C5 | 0.3732(4) | 0.07779(13) | 0.64414(7) | 0.0157(5) | Uani | d | 1 | . | . |
| H | H5A | 0.347494 | 0.048634 | 0.667010 | 0.019 | Uiso | calc | 1 | . | . |
| H | H5B | 0.535676 | 0.096725 | 0.644886 | 0.019 | Uiso | calc | 1 | . | . |
| C | C6 | 0.1890(4) | 0.17741(14) | 0.67354(7) | 0.0176(5) | Uani | d | 1 | . | . |
| C | C7 | 0.3598(5) | 0.18095(15) | 0.70196(8) | 0.0209(5) | Uani | d | 1 | . | . |
| H | H7 | 0.493882 | 0.151099 | 0.701390 | 0.025 | Uiso | calc | 1 | . | . |
| C | C8 | 0.3286(6) | 0.22962(17) | 0.73137(8) | 0.0267(6) | Uani | d | 1 | . | . |
| H | H8 | 0.443051 | 0.232624 | 0.750950 | 0.032 | Uiso | calc | 1 | . | . |
| C | C9 | 0.1340(6) | 0.27331(17) | 0.73235(8) | 0.0278(6) | Uani | d | 1 | . | . |
| H | H9 | 0.115616 | 0.306291 | 0.752348 | 0.033 | Uiso | calc | 1 | . | . |
| C | C10 | -0.0351(5) | 0.26864(16) | 0.70379(9) | 0.0254(6) | Uani | d | 1 | . | . |
| H | H10 | -0.168959 | 0.298605 | 0.704389 | 0.030 | Uiso | calc | 1 | . | . |
| C | C11 | -0.0094(5) | 0.22048(15) | 0.67445(8) | 0.0207(5) | Uani | d | 1 | . | . |
| H | H11 | -0.126010 | 0.216991 | 0.655221 | 0.025 | Uiso | calc | 1 | . | . |
| O | O1A | 0.7704(3) | 0.45178(10) | 0.59052(6) | 0.0222(4) | Uani | d | 1 | . | . |
| O | O2A | 0.7493(3) | 0.39089(11) | 0.53620(6) | 0.0232(4) | Uani | d | 1 | . | . |
| O | O3A | 0.0927(3) | 0.34812(10) | 0.60700(6) | 0.0201(4) | Uani | d | 1 | . | . |
| H | H3A | 0.007709 | 0.384127 | 0.605314 | 0.030 | Uiso | calc | 1 | . | . |
| O | O4A | 0.2069(3) | 0.46997(10) | 0.64190(5) | 0.0196(4) | Uani | d | 1 | . | . |
| N | N1A | 0.2813(4) | 0.37541(13) | 0.53867(7) | 0.0207(5) | Uani | d | 1 | . | . |
| H | H1AA | 0.304554 | 0.401739 | 0.517469 | 0.025 | Uiso | calc | 1 | . | . |
| H | H1AB | 0.123884 | 0.370706 | 0.542961 | 0.025 | Uiso | calc | 1 | . | . |
| H | H1AC | 0.346731 | 0.332176 | 0.535383 | 0.025 | Uiso | calc | 1 | . | . |
| C | C1A | 0.6604(4) | 0.41867(13) | 0.56517(8) | 0.0178(5) | Uani | d | 1 | . | . |
| C | C2A | 0.3940(4) | 0.41092(13) | 0.57184(7) | 0.0155(5) | Uani | d | 1 | . | . |
| H | H2A | 0.324491 | 0.459004 | 0.574359 | 0.019 | Uiso | calc | 1 | . | . |
| C | C3A | 0.3362(5) | 0.36868(13) | 0.60862(8) | 0.0177(5) | Uani | d | 1 | . | . |
| C | C4A | 0.4817(5) | 0.30129(14) | 0.61212(9) | 0.0234(6) | Uani | d | 1 | . | . |
| H | H4AA | 0.436160 | 0.276186 | 0.635236 | 0.035 | Uiso | calc | 1 | . | . |
| H | H4AB | 0.649514 | 0.313263 | 0.613305 | 0.035 | Uiso | calc | 1 | . | . |
| H | H4AC | 0.452490 | 0.271246 | 0.590052 | 0.035 | Uiso | calc | 1 | . | . |
| C | C5A | 0.3741(4) | 0.41399(13) | 0.64392(7) | 0.0177(5) | Uani | d | 1 | . | . |
| H | H5AA | 0.348683 | 0.385800 | 0.667138 | 0.021 | Uiso | calc | 1 | . | . |
| H | H5AB | 0.536639 | 0.432927 | 0.644366 | 0.021 | Uiso | calc | 1 | . | . |
| C | C6A | 0.1924(4) | 0.51507(13) | 0.67212(7) | 0.0170(5) | Uani | d | 1 | . | . |
| C | C7A | 0.3646(5) | 0.51994(14) | 0.70024(7) | 0.0199(5) | Uani | d | 1 | . | . |
| H | H7A | 0.498914 | 0.490132 | 0.699821 | 0.024 | Uiso | calc | 1 | . | . |
| C | C8A | 0.3353(5) | 0.56966(16) | 0.72904(8) | 0.0244(6) | Uani | d | 1 | . | . |
| H | H8A | 0.451664 | 0.573645 | 0.748262 | 0.029 | Uiso | calc | 1 | . | . |
| C | C9A | 0.1400(5) | 0.61319(16) | 0.73008(8) | 0.0264(6) | Uani | d | 1 | . | . |
| H | H9A | 0.122072 | 0.646514 | 0.749919 | 0.032 | Uiso | calc | 1 | . | . |
| C | C10A | -0.0311(5) | 0.60764(15) | 0.70162(9) | 0.0240(5) | Uani | d | 1 | . | . |
| H | H10A | -0.164983 | 0.637609 | 0.702040 | 0.029 | Uiso | calc | 1 | . | . |
| C | C11A | -0.0059(5) | 0.55857(14) | 0.67281(8) | 0.0200(5) | Uani | d | 1 | . | . |
| H | H11A | -0.122895 | 0.554573 | 0.653674 | 0.024 | Uiso | calc | 1 | . | . |
| O | O1B | 0.7821(3) | 0.78395(10) | 0.58743(5) | 0.0179(4) | Uani | d | 1 | . | . |
| O | O2B | 0.7547(3) | 0.72794(10) | 0.53178(5) | 0.0168(4) | Uani | d | 1 | . | . |
| O | O3B | 0.1037(3) | 0.67937(9) | 0.60207(5) | 0.0149(3) | Uani | d | 1 | . | . |
| H | H3B | 0.016230 | 0.714982 | 0.602496 | 0.022 | Uiso | calc | 1 | . | . |
| O | O4B | 0.2073(3) | 0.79743(10) | 0.64035(5) | 0.0198(4) | Uani | d | 1 | . | . |
| N | N1B | 0.2854(4) | 0.71483(12) | 0.53454(6) | 0.0158(4) | Uani | d | 1 | . | . |
| H | H1BA | 0.311341 | 0.742561 | 0.513950 | 0.019 | Uiso | calc | 1 | . | . |
| H | H1BB | 0.127639 | 0.711165 | 0.538745 | 0.019 | Uiso | calc | 1 | . | . |
| H | H1BC | 0.346632 | 0.671330 | 0.530277 | 0.019 | Uiso | calc | 1 | . | . |
| C | C1B | 0.6685(4) | 0.75378(12) | 0.56144(7) | 0.0132(4) | Uani | d | 1 | . | . |
| C | C2B | 0.4015(4) | 0.74674(12) | 0.56847(6) | 0.0126(4) | Uani | d | 1 | . | . |
| H | H2B | 0.334521 | 0.794786 | 0.572500 | 0.015 | Uiso | calc | 1 | . | . |
| C | C3B | 0.3457(4) | 0.70099(12) | 0.60415(7) | 0.0126(4) | Uani | d | 1 | . | . |
| C | C4B | 0.4950(4) | 0.63433(13) | 0.60605(7) | 0.0164(5) | Uani | d | 1 | . | . |
| H | H4BA | 0.442458 | 0.605272 | 0.627368 | 0.025 | Uiso | calc | 1 | . | . |
| H | H4BB | 0.660902 | 0.647084 | 0.609597 | 0.025 | Uiso | calc | 1 | . | . |
| H | H4BC | 0.477458 | 0.607842 | 0.582402 | 0.025 | Uiso | calc | 1 | . | . |
| C | C5B | 0.3815(4) | 0.74323(13) | 0.64056(7) | 0.0155(5) | Uani | d | 1 | . | . |
| H | H5BA | 0.361508 | 0.712649 | 0.663030 | 0.019 | Uiso | calc | 1 | . | . |
| H | H5BB | 0.541680 | 0.763870 | 0.641205 | 0.019 | Uiso | calc | 1 | . | . |
| C | C6B | 0.1926(4) | 0.84058(14) | 0.67130(7) | 0.0169(5) | Uani | d | 1 | . | . |
| C | C7B | 0.3643(5) | 0.84413(14) | 0.69958(7) | 0.0193(5) | Uani | d | 1 | . | . |
| H | H7B | 0.497803 | 0.814033 | 0.698940 | 0.023 | Uiso | calc | 1 | . | . |
| C | C8B | 0.3357(5) | 0.89291(16) | 0.72887(8) | 0.0242(6) | Uani | d | 1 | . | . |
| H | H8B | 0.451886 | 0.895963 | 0.748189 | 0.029 | Uiso | calc | 1 | . | . |
| C | C9B | 0.1412(5) | 0.93689(16) | 0.73026(8) | 0.0260(6) | Uani | d | 1 | . | . |
| H | H9B | 0.124221 | 0.969703 | 0.750364 | 0.031 | Uiso | calc | 1 | . | . |
| C | C10B | -0.0297(5) | 0.93258(15) | 0.70188(9) | 0.0234(5) | Uani | d | 1 | . | . |
| H | H10B | -0.163010 | 0.962756 | 0.702624 | 0.028 | Uiso | calc | 1 | . | . |
| C | C11B | -0.0056(5) | 0.88416(15) | 0.67245(8) | 0.0196(5) | Uani | d | 1 | . | . |
| H | H11B | -0.122933 | 0.880837 | 0.653337 | 0.024 | Uiso | calc | 1 | . | . |
| O | O1C | 1.2786(3) | 0.04951(10) | 0.41053(5) | 0.0186(4) | Uani | d | 1 | . | . |
| O | O2C | 1.2562(3) | 0.10568(10) | 0.46626(5) | 0.0188(4) | Uani | d | 1 | . | . |
| O | O3C | 0.5996(3) | 0.15383(10) | 0.39663(5) | 0.0170(4) | Uani | d | 1 | . | . |
| H | H3C | 0.515700 | 0.118195 | 0.400608 | 0.025 | Uiso | calc | 1 | . | . |
| O | O4C | 0.7068(3) | 0.03577(10) | 0.35846(5) | 0.0199(4) | Uani | d | 1 | . | . |
| N | N1C | 0.7867(4) | 0.12022(12) | 0.46405(6) | 0.0169(4) | Uani | d | 1 | . | . |
| H | H1CA | 0.630038 | 0.126136 | 0.459542 | 0.020 | Uiso | calc | 1 | . | . |
| H | H1CB | 0.854387 | 0.162731 | 0.468696 | 0.020 | Uiso | calc | 1 | . | . |
| H | H1CC | 0.806472 | 0.091761 | 0.484530 | 0.020 | Uiso | calc | 1 | . | . |
| C | C1C | 1.1670(4) | 0.07995(12) | 0.43671(7) | 0.0149(5) | Uani | d | 1 | . | . |
| C | C2C | 0.9002(4) | 0.08741(13) | 0.43022(7) | 0.0138(4) | Uani | d | 1 | . | . |
| H | H2C | 0.831593 | 0.039481 | 0.426481 | 0.017 | Uiso | calc | 1 | . | . |
| C | C3C | 0.8425(4) | 0.13326(13) | 0.39435(7) | 0.0143(5) | Uani | d | 1 | . | . |
| C | C4C | 0.9897(5) | 0.20024(13) | 0.39224(8) | 0.0198(5) | Uani | d | 1 | . | . |
| H | H4CA | 1.155589 | 0.187952 | 0.388287 | 0.030 | Uiso | calc | 1 | . | . |
| H | H4CB | 0.973538 | 0.226531 | 0.415971 | 0.030 | Uiso | calc | 1 | . | . |
| H | H4CC | 0.934488 | 0.229283 | 0.371094 | 0.030 | Uiso | calc | 1 | . | . |
| C | C5C | 0.8783(4) | 0.09080(13) | 0.35799(7) | 0.0162(5) | Uani | d | 1 | . | . |
| H | H5CA | 0.855925 | 0.121122 | 0.335481 | 0.019 | Uiso | calc | 1 | . | . |
| H | H5CB | 1.039423 | 0.070882 | 0.357197 | 0.019 | Uiso | calc | 1 | . | . |
| C | C6C | 0.6905(4) | -0.00713(13) | 0.32728(7) | 0.0169(5) | Uani | d | 1 | . | . |
| C | C7C | 0.8614(5) | -0.01022(14) | 0.29882(8) | 0.0190(5) | Uani | d | 1 | . | . |
| H | H7C | 0.994749 | 0.019979 | 0.299437 | 0.023 | Uiso | calc | 1 | . | . |
| C | C8C | 0.8321(5) | -0.05864(15) | 0.26946(8) | 0.0241(5) | Uani | d | 1 | . | . |
| H | H8C | 0.947604 | -0.061484 | 0.250044 | 0.029 | Uiso | calc | 1 | . | . |
| C | C9C | 0.6371(6) | -0.10267(15) | 0.26813(8) | 0.0252(6) | Uani | d | 1 | . | . |
| H | H9C | 0.619643 | -0.135391 | 0.247989 | 0.030 | Uiso | calc | 1 | . | . |
| C | C10C | 0.4673(5) | -0.09856(15) | 0.29654(8) | 0.0227(5) | Uani | d | 1 | . | . |
| H | H10C | 0.333700 | -0.128658 | 0.295769 | 0.027 | Uiso | calc | 1 | . | . |
| C | C11C | 0.4922(5) | -0.05045(14) | 0.32616(8) | 0.0200(5) | Uani | d | 1 | . | . |
| H | H11C | 0.375272 | -0.047260 | 0.345344 | 0.024 | Uiso | calc | 1 | . | . |
| O | O1D | 1.2784(3) | 0.38222(10) | 0.41188(6) | 0.0210(4) | Uani | d | 1 | . | . |
| O | O2D | 1.2518(3) | 0.44016(11) | 0.46717(6) | 0.0232(4) | Uani | d | 1 | . | . |
| O | O3D | 0.6009(3) | 0.48630(10) | 0.39622(6) | 0.0211(4) | Uani | d | 1 | . | . |
| H | H3D | 0.515765 | 0.450693 | 0.399555 | 0.032 | Uiso | calc | 1 | . | . |
| O | O4D | 0.7079(3) | 0.36639(11) | 0.35935(5) | 0.0216(4) | Uani | d | 1 | . | . |
| N | N1D | 0.7825(4) | 0.45356(14) | 0.46412(7) | 0.0218(5) | Uani | d | 1 | . | . |
| H | H1DA | 0.625906 | 0.459008 | 0.459412 | 0.026 | Uiso | calc | 1 | . | . |
| H | H1DB | 0.848804 | 0.496318 | 0.468646 | 0.026 | Uiso | calc | 1 | . | . |
| H | H1DC | 0.802279 | 0.425466 | 0.484738 | 0.026 | Uiso | calc | 1 | . | . |
| C | C1D | 1.1654(4) | 0.41354(13) | 0.43753(8) | 0.0175(5) | Uani | d | 1 | . | . |
| C | C2D | 0.8987(4) | 0.42048(13) | 0.43048(7) | 0.0158(5) | Uani | d | 1 | . | . |
| H | H2D | 0.831219 | 0.372369 | 0.426844 | 0.019 | Uiso | calc | 1 | . | . |
| C | C3D | 0.8438(4) | 0.46528(14) | 0.39440(8) | 0.0180(5) | Uani | d | 1 | . | . |
| C | C4D | 0.9929(5) | 0.53184(14) | 0.39212(9) | 0.0254(6) | Uani | d | 1 | . | . |
| H | H4DA | 1.158322 | 0.519084 | 0.388036 | 0.038 | Uiso | calc | 1 | . | . |
| H | H4DB | 0.978381 | 0.558232 | 0.415844 | 0.038 | Uiso | calc | 1 | . | . |
| H | H4DC | 0.937966 | 0.560987 | 0.370999 | 0.038 | Uiso | calc | 1 | . | . |
| C | C5D | 0.8797(4) | 0.42134(14) | 0.35844(7) | 0.0186(5) | Uani | d | 1 | . | . |
| H | H5DA | 0.857882 | 0.450865 | 0.335612 | 0.022 | Uiso | calc | 1 | . | . |
| H | H5DB | 1.040633 | 0.401306 | 0.357924 | 0.022 | Uiso | calc | 1 | . | . |
| C | C6D | 0.6934(5) | 0.32196(14) | 0.32876(7) | 0.0190(5) | Uani | d | 1 | . | . |
| C | C7D | 0.8659(5) | 0.31764(15) | 0.30062(8) | 0.0224(5) | Uani | d | 1 | . | . |
| H | H7D | 0.999704 | 0.347671 | 0.301191 | 0.027 | Uiso | calc | 1 | . | . |
| C | C8D | 0.8380(5) | 0.26840(17) | 0.27166(8) | 0.0269(6) | Uani | d | 1 | . | . |
| H | H8D | 0.954961 | 0.264779 | 0.252498 | 0.032 | Uiso | calc | 1 | . | . |
| C | C9D | 0.6424(6) | 0.22460(17) | 0.27037(9) | 0.0283(6) | Uani | d | 1 | . | . |
| H | H9D | 0.625215 | 0.191545 | 0.250381 | 0.034 | Uiso | calc | 1 | . | . |
| C | C10D | 0.4710(5) | 0.22944(16) | 0.29863(9) | 0.0255(6) | Uani | d | 1 | . | . |
| H | H10D | 0.337460 | 0.199324 | 0.298031 | 0.031 | Uiso | calc | 1 | . | . |
| C | C11D | 0.4959(5) | 0.27849(16) | 0.32779(8) | 0.0220(5) | Uani | d | 1 | . | . |
| H | H11D | 0.378493 | 0.282204 | 0.346877 | 0.026 | Uiso | calc | 1 | . | . |
| O | O1E | 1.2675(3) | 0.71507(10) | 0.40761(5) | 0.0166(4) | Uani | d | 1 | . | . |
| O | O2E | 1.2511(3) | 0.77582(10) | 0.46200(5) | 0.0170(4) | Uani | d | 1 | . | . |
| O | O3E | 0.5893(3) | 0.81852(9) | 0.39186(5) | 0.0146(4) | Uani | d | 1 | . | . |
| H | H3E | 0.508275 | 0.783515 | 0.398274 | 0.022 | Uiso | calc | 1 | . | . |
| O | O4E | 0.7060(3) | 0.69676(10) | 0.35692(5) | 0.0182(4) | Uani | d | 1 | . | . |
| N | N1E | 0.7829(4) | 0.79245(12) | 0.46018(6) | 0.0145(4) | Uani | d | 1 | . | . |
| H | H1EA | 0.625869 | 0.798165 | 0.455917 | 0.017 | Uiso | calc | 1 | . | . |
| H | H1EB | 0.851555 | 0.835247 | 0.463522 | 0.017 | Uiso | calc | 1 | . | . |
| H | H1EC | 0.804368 | 0.765858 | 0.481325 | 0.017 | Uiso | calc | 1 | . | . |
| C | C1E | 1.1597(4) | 0.74825(12) | 0.43310(7) | 0.0129(4) | Uani | d | 1 | . | . |
| C | C2E | 0.8929(4) | 0.75639(12) | 0.42688(6) | 0.0121(4) | Uani | d | 1 | . | . |
| H | H2E | 0.821984 | 0.708445 | 0.424518 | 0.015 | Uiso | calc | 1 | . | . |
| C | C3E | 0.8334(4) | 0.79894(13) | 0.39012(6) | 0.0129(4) | Uani | d | 1 | . | . |
| C | C4E | 0.9771(4) | 0.86632(13) | 0.38648(7) | 0.0164(5) | Uani | d | 1 | . | . |
| H | H4EA | 1.145065 | 0.854613 | 0.384955 | 0.025 | Uiso | calc | 1 | . | . |
| H | H4EB | 0.949161 | 0.896190 | 0.408645 | 0.025 | Uiso | calc | 1 | . | . |
| H | H4EC | 0.929634 | 0.891488 | 0.363487 | 0.025 | Uiso | calc | 1 | . | . |
| C | C5E | 0.8710(4) | 0.75335(13) | 0.35481(7) | 0.0144(4) | Uani | d | 1 | . | . |
| H | H5EA | 0.843913 | 0.781360 | 0.331582 | 0.017 | Uiso | calc | 1 | . | . |
| H | H5EB | 1.034109 | 0.734946 | 0.354232 | 0.017 | Uiso | calc | 1 | . | . |
| C | C6E | 0.6899(4) | 0.65196(13) | 0.32644(7) | 0.0163(5) | Uani | d | 1 | . | . |
| C | C7E | 0.8609(5) | 0.64736(14) | 0.29816(8) | 0.0204(5) | Uani | d | 1 | . | . |
| H | H7E | 0.994762 | 0.677375 | 0.298487 | 0.025 | Uiso | calc | 1 | . | . |
| C | C8E | 0.8316(5) | 0.59778(16) | 0.26937(8) | 0.0260(6) | Uani | d | 1 | . | . |
| H | H8E | 0.948088 | 0.593731 | 0.250165 | 0.031 | Uiso | calc | 1 | . | . |
| C | C9E | 0.6354(6) | 0.55438(17) | 0.26833(9) | 0.0279(6) | Uani | d | 1 | . | . |
| H | H9E | 0.616598 | 0.521296 | 0.248394 | 0.033 | Uiso | calc | 1 | . | . |
| C | C10E | 0.4658(5) | 0.55966(15) | 0.29678(9) | 0.0244(6) | Uani | d | 1 | . | . |
| H | H10E | 0.331887 | 0.529685 | 0.296357 | 0.029 | Uiso | calc | 1 | . | . |
| C | C11E | 0.4917(5) | 0.60864(14) | 0.32579(8) | 0.0204(5) | Uani | d | 1 | . | . |
| H | H11E | 0.375239 | 0.612494 | 0.345012 | 0.024 | Uiso | calc | 1 | . | . |
| O | O5 | 0.9850(4) | 0.23174(11) | 0.56132(6) | 0.0275(5) | Uani | d | 1 | . | . |
| H | H5C | 0.949640 | 0.192535 | 0.572766 | 0.041 | Uiso | d | 1 | . | . |
| H | H5D | 1.017921 | 0.263985 | 0.577946 | 0.041 | Uiso | d | 1 | . | . |
| O | O5A | 1.0027(4) | 0.56083(12) | 0.55831(7) | 0.0308(5) | Uani | d | 1 | . | . |
| H | H5AC | 0.942513 | 0.525951 | 0.571073 | 0.046 | Uiso | d | 1 | . | . |
| H | H5AD | 1.026401 | 0.593621 | 0.575190 | 0.046 | Uiso | d | 1 | . | . |
| O | O5B | 0.9732(4) | 0.90232(10) | 0.55757(6) | 0.0215(4) | Uani | d | 1 | . | . |
| H | H5BC | 1.011624 | 0.929182 | 0.576578 | 0.032 | Uiso | d | 1 | . | . |
| H | H5BD | 0.953199 | 0.860801 | 0.567451 | 0.032 | Uiso | d | 1 | . | . |
| O | O5C | 0.4868(4) | 0.26776(12) | 0.44319(6) | 0.0296(5) | Uani | d | 1 | . | . |
| H | H5CC | 0.519346 | 0.237010 | 0.425634 | 0.044 | Uiso | d | 1 | . | . |
| H | H5CD | 0.466985 | 0.309001 | 0.433063 | 0.044 | Uiso | d | 1 | . | . |
| O | O5D | 0.5021(4) | 0.60604(11) | 0.43932(6) | 0.0280(4) | Uani | d | 1 | . | . |
| H | H5DC | 0.452343 | 0.641777 | 0.425946 | 0.042 | Uiso | d | 1 | . | . |
| H | H5DD | 0.509427 | 0.571497 | 0.423048 | 0.042 | Uiso | d | 1 | . | . |
| O | O5E | 0.4727(3) | 0.93114(10) | 0.44012(6) | 0.0211(4) | Uani | d | 1 | . | . |
| H | H5EC | 0.467621 | 0.972220 | 0.429341 | 0.032 | Uiso | d | 1 | . | . |
| H | H5ED | 0.494837 | 0.901601 | 0.421556 | 0.032 | Uiso | d | 1 | . | . |
| O | O6 | 0.5217(6) | 0.24261(17) | 0.52199(9) | 0.0237(6) | Uani | d | 0.654(5) | A | 1 |
| H | H6A | 0.653065 | 0.253310 | 0.533455 | 0.036 | Uiso | d | 0.654(5) | A | 1 |
| H | H6B | 0.540430 | 0.258390 | 0.498976 | 0.036 | Uiso | d | 0.654(5) | A | 1 |
| O | O6A | 0.535(2) | 0.5851(5) | 0.5148(3) | 0.0298(6) | Uani | d | 0.248(6) | B | 1 |
| H | H6AA | 0.557464 | 0.596883 | 0.491241 | 0.045 | Uiso | d | 0.248(6) | B | 1 |
| H | H6AB | 0.675473 | 0.586388 | 0.524839 | 0.045 | Uiso | d | 0.248(6) | B | 1 |
| O | O6B | 0.5227(3) | 0.91290(11) | 0.51833(6) | 0.0231(4) | Uani | d | 1 | . | . |
| H | H6BA | 0.550931 | 0.924375 | 0.494827 | 0.035 | Uiso | d | 1 | . | . |
| H | H6BB | 0.657257 | 0.918593 | 0.529767 | 0.035 | Uiso | d | 1 | . | . |
| O | O6C | 1.0222(7) | 0.25165(18) | 0.48350(10) | 0.0251(6) | Uani | d | 0.654(5) | C | 1 |
| H | H6CA | 1.147261 | 0.237507 | 0.471513 | 0.038 | Uiso | d | 0.654(5) | C | 1 |
| H | H6CB | 1.063332 | 0.250995 | 0.507354 | 0.038 | Uiso | d | 0.654(5) | C | 1 |
| O | O6D | 1.032(2) | 0.5902(5) | 0.4760(3) | 0.0296(6) | Uani | d | 0.254(6) | D | 1 |
| H | H6DA | 1.078497 | 0.606349 | 0.497890 | 0.044 | Uiso | d | 0.254(6) | D | 1 |
| H | H6DB | 1.145205 | 0.562239 | 0.468849 | 0.044 | Uiso | d | 0.254(6) | D | 1 |
| O | O6E | 1.0224(3) | 0.92219(11) | 0.47982(6) | 0.0226(4) | Uani | d | 1 | . | . |
| H | H6EA | 1.148133 | 0.909594 | 0.467420 | 0.034 | Uiso | d | 1 | . | . |
| H | H6EB | 1.046808 | 0.916888 | 0.504030 | 0.034 | Uiso | d | 1 | . | . |
| O | O7 | 0.4052(12) | 0.2387(3) | 0.51682(17) | 0.0237(6) | Uani | d | 0.346(5) | A | 2 |
| H | H7F | 0.301268 | 0.211941 | 0.527963 | 0.036 | Uiso | d | 0.346(5) | A | 2 |
| H | H7G | 0.369111 | 0.236566 | 0.492874 | 0.036 | Uiso | d | 0.346(5) | A | 2 |
| O | O7A | 0.4107(6) | 0.57356(15) | 0.51546(8) | 0.0298(6) | Uani | d | 0.752(6) | B | 2 |
| H | H7AA | 0.293356 | 0.550037 | 0.525067 | 0.045 | Uiso | d | 0.752(6) | B | 2 |
| H | H7AB | 0.372488 | 0.579289 | 0.491748 | 0.045 | Uiso | d | 0.752(6) | B | 2 |
| O | O7C | 0.9060(13) | 0.2588(3) | 0.48535(18) | 0.0251(6) | Uani | d | 0.346(5) | C | 2 |
| H | H7CA | 0.891093 | 0.256571 | 0.509938 | 0.038 | Uiso | d | 0.346(5) | C | 2 |
| H | H7CB | 0.765292 | 0.268640 | 0.477138 | 0.038 | Uiso | d | 0.346(5) | C | 2 |
| O | O7D | 0.9101(6) | 0.59333(15) | 0.48442(9) | 0.0296(6) | Uani | d | 0.746(6) | D | 2 |
| H | H7DA | 0.890135 | 0.589720 | 0.508788 | 0.044 | Uiso | d | 0.746(6) | D | 2 |
| H | H7DB | 0.779800 | 0.612191 | 0.476248 | 0.044 | Uiso | d | 0.746(6) | D | 2 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| O1 | 0.0149(8) | 0.0181(8) | 0.0210(9) | -0.0033(6) | -0.0024(6) | 0.0002(7) |
| O2 | 0.0148(8) | 0.0213(9) | 0.0184(9) | 0.0010(6) | 0.0011(6) | 0.0005(7) |
| O3 | 0.0108(8) | 0.0171(8) | 0.0239(9) | -0.0028(6) | -0.0008(6) | 0.0021(6) |
| O4 | 0.0202(9) | 0.0216(9) | 0.0158(9) | 0.0045(7) | -0.0032(6) | -0.0013(7) |
| N1 | 0.0139(9) | 0.0192(10) | 0.0160(10) | 0.0008(7) | -0.0017(7) | -0.0027(8) |
| C1 | 0.0130(10) | 0.0113(11) | 0.0184(11) | -0.0010(8) | -0.0012(8) | 0.0031(8) |
| C2 | 0.0121(10) | 0.0129(10) | 0.0143(11) | 0.0000(8) | -0.0016(8) | 0.0001(8) |
| C3 | 0.0131(10) | 0.0131(11) | 0.0175(11) | -0.0019(8) | -0.0013(8) | 0.0017(8) |
| C4 | 0.0155(11) | 0.0153(11) | 0.0261(13) | -0.0009(8) | 0.0002(9) | 0.0035(9) |
| C5 | 0.0142(11) | 0.0179(12) | 0.0150(11) | -0.0001(8) | -0.0017(8) | 0.0008(8) |
| C6 | 0.0182(12) | 0.0210(12) | 0.0136(11) | -0.0031(9) | 0.0008(9) | 0.0008(9) |
| C7 | 0.0204(12) | 0.0269(14) | 0.0154(11) | -0.0016(10) | -0.0010(9) | 0.0002(9) |
| C8 | 0.0273(14) | 0.0345(15) | 0.0185(12) | -0.0046(11) | -0.0032(10) | -0.0039(11) |
| C9 | 0.0317(15) | 0.0298(15) | 0.0218(13) | -0.0018(11) | 0.0043(11) | -0.0073(11) |
| C10 | 0.0255(14) | 0.0261(14) | 0.0246(14) | 0.0021(10) | 0.0047(10) | -0.0026(10) |
| C11 | 0.0198(12) | 0.0235(13) | 0.0187(12) | -0.0004(9) | 0.0013(9) | 0.0001(10) |
| O1A | 0.0164(9) | 0.0189(9) | 0.0313(10) | -0.0044(7) | -0.0064(7) | -0.0003(7) |
| O2A | 0.0149(8) | 0.0237(10) | 0.0310(10) | -0.0003(7) | 0.0018(7) | -0.0030(8) |
| O3A | 0.0130(8) | 0.0166(9) | 0.0306(10) | -0.0026(6) | -0.0035(7) | 0.0025(7) |
| O4A | 0.0200(9) | 0.0200(9) | 0.0189(9) | 0.0050(7) | -0.0025(7) | 0.0003(7) |
| N1A | 0.0133(9) | 0.0249(11) | 0.0238(11) | -0.0010(8) | -0.0002(8) | -0.0075(9) |
| C1A | 0.0132(11) | 0.0123(11) | 0.0278(13) | -0.0004(8) | -0.0018(9) | 0.0007(9) |
| C2A | 0.0123(11) | 0.0146(11) | 0.0196(12) | 0.0000(8) | -0.0025(8) | -0.0028(8) |
| C3A | 0.0169(11) | 0.0128(11) | 0.0235(13) | -0.0017(8) | -0.0038(9) | 0.0006(9) |
| C4A | 0.0191(12) | 0.0153(12) | 0.0357(15) | 0.0015(9) | -0.0062(10) | 0.0002(10) |
| C5A | 0.0140(11) | 0.0170(12) | 0.0221(12) | 0.0005(8) | -0.0038(8) | 0.0002(9) |
| C6A | 0.0184(11) | 0.0155(11) | 0.0170(11) | -0.0031(9) | 0.0015(9) | 0.0037(9) |
| C7A | 0.0207(12) | 0.0222(13) | 0.0169(11) | -0.0020(9) | -0.0012(9) | 0.0020(9) |
| C8A | 0.0273(14) | 0.0252(13) | 0.0207(12) | -0.0051(10) | -0.0030(10) | 0.0003(10) |
| C9A | 0.0308(14) | 0.0239(13) | 0.0245(13) | -0.0026(10) | 0.0047(11) | -0.0033(10) |
| C10A | 0.0255(13) | 0.0203(13) | 0.0262(14) | 0.0023(10) | 0.0061(10) | 0.0020(10) |
| C11A | 0.0194(12) | 0.0199(12) | 0.0206(12) | 0.0001(9) | 0.0006(9) | 0.0031(9) |
| O1B | 0.0145(8) | 0.0186(8) | 0.0206(9) | -0.0042(6) | -0.0014(6) | 0.0011(7) |
| O2B | 0.0151(8) | 0.0194(9) | 0.0158(9) | -0.0011(6) | 0.0034(6) | 0.0029(6) |
| O3B | 0.0112(8) | 0.0174(8) | 0.0160(8) | -0.0022(6) | 0.0009(6) | 0.0003(6) |
| O4B | 0.0209(9) | 0.0227(9) | 0.0158(9) | 0.0053(7) | -0.0034(7) | -0.0052(7) |
| N1B | 0.0145(9) | 0.0217(10) | 0.0111(9) | -0.0020(7) | 0.0002(7) | 0.0011(7) |
| C1B | 0.0132(10) | 0.0107(10) | 0.0156(11) | -0.0011(8) | 0.0000(8) | 0.0041(8) |
| C2B | 0.0118(10) | 0.0137(10) | 0.0123(10) | -0.0001(8) | -0.0004(8) | 0.0018(8) |
| C3B | 0.0124(10) | 0.0129(10) | 0.0125(10) | -0.0019(8) | 0.0013(8) | 0.0015(8) |
| C4B | 0.0159(11) | 0.0154(11) | 0.0178(11) | 0.0006(8) | 0.0017(8) | 0.0022(8) |
| C5B | 0.0145(10) | 0.0189(12) | 0.0131(10) | 0.0007(8) | -0.0004(8) | -0.0008(8) |
| C6B | 0.0185(11) | 0.0172(12) | 0.0151(11) | -0.0033(9) | 0.0017(9) | -0.0025(9) |
| C7B | 0.0187(11) | 0.0223(12) | 0.0170(11) | -0.0002(9) | -0.0012(9) | -0.0020(9) |
| C8B | 0.0266(14) | 0.0257(14) | 0.0203(12) | -0.0037(10) | -0.0027(10) | -0.0057(10) |
| C9B | 0.0298(14) | 0.0226(13) | 0.0256(13) | -0.0012(10) | 0.0028(11) | -0.0091(10) |
| C10B | 0.0251(13) | 0.0189(12) | 0.0262(14) | 0.0015(9) | 0.0040(10) | -0.0028(10) |
| C11B | 0.0178(12) | 0.0209(12) | 0.0202(12) | -0.0001(9) | 0.0003(9) | -0.0009(10) |
| O1C | 0.0144(8) | 0.0169(8) | 0.0245(9) | 0.0026(6) | 0.0033(7) | 0.0009(7) |
| O2C | 0.0137(8) | 0.0200(9) | 0.0225(9) | -0.0012(6) | -0.0030(6) | 0.0018(7) |
| O3C | 0.0124(8) | 0.0159(8) | 0.0226(9) | 0.0016(6) | 0.0011(6) | 0.0011(6) |
| O4C | 0.0200(9) | 0.0213(9) | 0.0185(9) | -0.0062(7) | 0.0038(7) | -0.0031(7) |
| N1C | 0.0130(9) | 0.0229(10) | 0.0148(10) | 0.0006(7) | 0.0008(7) | -0.0011(8) |
| C1C | 0.0123(10) | 0.0121(11) | 0.0202(11) | -0.0003(8) | 0.0013(8) | 0.0028(9) |
| C2C | 0.0109(10) | 0.0137(11) | 0.0167(11) | -0.0004(8) | 0.0015(8) | -0.0003(8) |
| C3C | 0.0133(10) | 0.0134(11) | 0.0160(11) | 0.0007(8) | 0.0003(8) | 0.0005(8) |
| C4C | 0.0186(12) | 0.0133(11) | 0.0274(13) | -0.0024(9) | 0.0033(9) | 0.0015(9) |
| C5C | 0.0148(11) | 0.0172(11) | 0.0165(11) | -0.0015(8) | 0.0020(8) | -0.0003(9) |
| C6C | 0.0186(11) | 0.0146(11) | 0.0176(11) | 0.0031(9) | -0.0007(9) | 0.0010(9) |
| C7C | 0.0205(12) | 0.0175(12) | 0.0190(11) | 0.0007(9) | 0.0011(9) | 0.0018(9) |
| C8C | 0.0257(13) | 0.0258(13) | 0.0207(12) | 0.0045(10) | 0.0038(10) | -0.0016(10) |
| C9C | 0.0340(15) | 0.0179(12) | 0.0236(13) | 0.0021(10) | -0.0016(11) | -0.0040(10) |
| C10C | 0.0249(13) | 0.0188(12) | 0.0245(13) | -0.0015(9) | -0.0038(10) | -0.0006(10) |
| C11C | 0.0204(12) | 0.0187(12) | 0.0208(12) | 0.0007(9) | 0.0001(9) | 0.0018(10) |
| O1D | 0.0164(8) | 0.0182(9) | 0.0284(10) | 0.0039(6) | 0.0051(7) | 0.0008(7) |
| O2D | 0.0154(8) | 0.0239(10) | 0.0301(11) | -0.0026(7) | -0.0018(7) | -0.0031(7) |
| O3D | 0.0135(8) | 0.0168(9) | 0.0329(10) | 0.0024(6) | 0.0038(7) | 0.0038(7) |
| O4D | 0.0207(9) | 0.0256(10) | 0.0186(9) | -0.0059(7) | 0.0025(7) | -0.0016(7) |
| N1D | 0.0144(10) | 0.0285(12) | 0.0224(11) | -0.0002(8) | 0.0014(8) | -0.0073(9) |
| C1D | 0.0132(11) | 0.0134(11) | 0.0258(13) | -0.0006(8) | 0.0029(9) | 0.0012(9) |
| C2D | 0.0119(11) | 0.0155(11) | 0.0201(12) | -0.0003(8) | 0.0032(8) | -0.0024(9) |
| C3D | 0.0145(11) | 0.0151(11) | 0.0243(13) | 0.0012(8) | 0.0025(9) | 0.0017(9) |
| C4D | 0.0202(13) | 0.0144(12) | 0.0415(17) | -0.0029(9) | 0.0084(11) | 0.0031(10) |
| C5D | 0.0140(11) | 0.0199(12) | 0.0218(12) | -0.0003(9) | 0.0028(9) | 0.0031(9) |
| C6D | 0.0188(12) | 0.0211(13) | 0.0172(12) | 0.0015(9) | -0.0034(9) | 0.0028(9) |
| C7D | 0.0194(12) | 0.0285(14) | 0.0193(12) | 0.0000(10) | -0.0002(10) | 0.0017(10) |
| C8D | 0.0251(14) | 0.0366(16) | 0.0192(12) | 0.0039(11) | 0.0017(10) | -0.0008(11) |
| C9D | 0.0320(15) | 0.0288(14) | 0.0241(14) | 0.0020(11) | -0.0035(11) | -0.0050(11) |
| C10D | 0.0244(13) | 0.0266(14) | 0.0256(14) | -0.0030(10) | -0.0053(10) | 0.0000(11) |
| C11D | 0.0194(12) | 0.0272(14) | 0.0194(13) | -0.0011(10) | -0.0009(9) | 0.0018(10) |
| O1E | 0.0139(8) | 0.0172(8) | 0.0188(9) | 0.0021(6) | 0.0006(6) | -0.0009(6) |
| O2E | 0.0151(8) | 0.0221(9) | 0.0138(8) | -0.0018(6) | -0.0022(6) | 0.0021(6) |
| O3E | 0.0110(8) | 0.0147(8) | 0.0180(8) | 0.0004(6) | -0.0022(6) | 0.0006(6) |
| O4E | 0.0194(9) | 0.0194(9) | 0.0156(8) | -0.0063(7) | 0.0037(6) | -0.0046(7) |
| N1E | 0.0140(9) | 0.0184(10) | 0.0112(9) | -0.0014(7) | 0.0007(7) | 0.0008(7) |
| C1E | 0.0118(10) | 0.0124(11) | 0.0143(10) | -0.0008(7) | -0.0008(8) | 0.0040(8) |
| C2E | 0.0120(10) | 0.0128(10) | 0.0116(10) | -0.0006(8) | 0.0006(7) | 0.0012(8) |
| C3E | 0.0136(10) | 0.0144(11) | 0.0106(10) | 0.0009(8) | -0.0002(7) | 0.0003(8) |
| C4E | 0.0164(11) | 0.0154(11) | 0.0174(11) | -0.0016(8) | -0.0007(8) | 0.0044(8) |
| C5E | 0.0130(10) | 0.0172(11) | 0.0130(10) | -0.0025(8) | 0.0003(8) | -0.0011(8) |
| C6E | 0.0196(12) | 0.0142(11) | 0.0152(11) | 0.0001(9) | -0.0010(9) | -0.0013(9) |
| C7E | 0.0211(12) | 0.0218(13) | 0.0185(11) | -0.0012(9) | 0.0007(9) | -0.0036(9) |
| C8E | 0.0270(14) | 0.0302(14) | 0.0208(12) | 0.0017(10) | 0.0042(10) | -0.0077(11) |
| C9E | 0.0347(15) | 0.0259(14) | 0.0229(13) | -0.0018(11) | -0.0035(11) | -0.0094(11) |
| C10E | 0.0265(13) | 0.0220(13) | 0.0246(13) | -0.0058(10) | -0.0049(10) | -0.0046(10) |
| C11E | 0.0209(12) | 0.0207(13) | 0.0195(12) | -0.0031(9) | -0.0007(9) | -0.0021(10) |
| O5 | 0.0355(11) | 0.0252(10) | 0.0217(10) | -0.0155(8) | -0.0005(8) | 0.0011(7) |
| O5A | 0.0336(11) | 0.0292(11) | 0.0297(11) | -0.0149(8) | 0.0106(8) | -0.0099(8) |
| O5B | 0.0243(9) | 0.0163(8) | 0.0238(9) | -0.0046(7) | -0.0030(7) | 0.0006(7) |
| O5C | 0.0365(11) | 0.0296(11) | 0.0228(11) | 0.0152(9) | -0.0060(8) | -0.0074(8) |
| O5D | 0.0328(10) | 0.0259(10) | 0.0253(10) | 0.0116(8) | 0.0020(8) | 0.0029(8) |
| O5E | 0.0231(9) | 0.0152(8) | 0.0250(9) | 0.0021(6) | -0.0016(7) | -0.0031(7) |
| O6 | 0.0213(16) | 0.0307(13) | 0.0192(13) | 0.0011(13) | -0.0003(12) | -0.0033(9) |
| O6A | 0.0330(17) | 0.0331(13) | 0.0233(11) | -0.0040(11) | 0.0031(12) | -0.0065(9) |
| O6B | 0.0148(8) | 0.0291(10) | 0.0253(9) | 0.0000(6) | -0.0020(7) | -0.0082(7) |
| O6C | 0.0211(16) | 0.0312(13) | 0.0228(12) | -0.0025(13) | -0.0039(14) | -0.0037(10) |
| O6D | 0.0290(16) | 0.0339(13) | 0.0260(12) | 0.0002(11) | -0.0027(11) | -0.0072(10) |
| O6E | 0.0147(8) | 0.0287(9) | 0.0243(9) | -0.0020(6) | 0.0007(7) | -0.0056(7) |
| O7 | 0.0213(16) | 0.0307(13) | 0.0192(13) | 0.0011(13) | -0.0003(12) | -0.0033(9) |
| O7A | 0.0330(17) | 0.0331(13) | 0.0233(11) | -0.0040(11) | 0.0031(12) | -0.0065(9) |
| O7C | 0.0211(16) | 0.0312(13) | 0.0228(12) | -0.0025(13) | -0.0039(14) | -0.0037(10) |
| O7D | 0.0290(16) | 0.0339(13) | 0.0260(12) | 0.0002(11) | -0.0027(11) | -0.0072(10) |
buller05a_MOD
Chemical data
Formula moiety: C11 H15 N O4, 2(H2 O) [ Help ]
Structural Formula Sum: C11 H19 N1 O6 [ Help ]
Formula weight: 261.3 Da [ Help ]
Absolute configuration: ad [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: P212121(0β0)000 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1+1/2,-x2,x3+1/2,-x4 |
| 3 | -x1,x2+1/2,-x3+1/2,x4 |
| 4 | x1+1/2,-x2+1/2,-x3,-x4 |
a: 5.662(2) Å [ Help ]
b: 6.324(2) Å [ Help ]
c: 35.276(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 1263.1(6) Å3 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 100 K [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.357270 | 0.000000 |
μ: 0.95 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: (SADABS; Krause et al., 2015) [ Help ]
Minimum transmission factor: 0.6776 [ Help ]
Maximum transmission factor: 0.7542 [ Help ]
Refinement details
Total nb. of reflections: 7937 [ Help ]
Nb. of observed reflections: 7346 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(all): 0.0392 [ Help ]
R(obs): 0.0364 [ Help ]
wR(obs): 0.0944 [ Help ]
wR(all): 0.0956 [ Help ]
S(all): 2.2028 [ Help ]
S(obs): 2.2678 [ Help ]
Nb. of reflections: 7937 [ Help ]
Nb. of parameters: 574 [ Help ]
Number of restraints: 13 [ Help ]
Number of constraints: 124 [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.000731I2) [ Help ]
Δ/σ(max): 0.0159 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Δρ(max): 0.24 e_Å-3 [ Help ]
Δρ(min): -0.16 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Absolute structure remarks: 3363 of Friedel pairs used in the refinement [ Help ]
Flack parameter: 0.03(8) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom symbol | Atom site label | x | y | z | Uiso/equiv | ADP type | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Occupancy | Symmetry multiplicity | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| O | O1 | 0.77486(11) | 0.35341(10) | 0.589910(18) | 0.01462(16) | Uani | d | . | 1 | 4 | . | . |
| O | O2 | 0.75255(11) | 0.17812(10) | 0.534833(18) | 0.01484(16) | Uani | d | . | 1 | 4 | . | . |
| O | O3 | 0.09676(11) | 0.04131(10) | 0.605155(16) | 0.01295(16) | Uani | d | . | 1 | 4 | . | . |
| H | H3 | 0.018(2) | 0.1550(14) | 0.6051(4) | 0.0194 | Uiso | d | . | 1 | 4 | . | . |
| O | O4 | 0.20678(12) | 0.40123(10) | 0.641673(17) | 0.01535(17) | Uani | d | . | 1 | 4 | . | . |
| N | N1 | 0.28382(13) | 0.13325(12) | 0.537229(19) | 0.01340(18) | Uani | d | . | 1 | 4 | . | . |
| H | H1a | 0.301(2) | 0.2103(18) | 0.5158(2) | 0.0161 | Uiso | d | . | 1 | 4 | . | . |
| H | H1b | 0.346(2) | 0.0042(13) | 0.5315(3) | 0.0161 | Uiso | d | . | 1 | 4 | . | . |
| H | H1c | 0.1276(12) | 0.130(2) | 0.5419(3) | 0.0161 | Uiso | d | . | 1 | 4 | . | . |
| C | C1 | 0.66400(15) | 0.25824(12) | 0.56411(2) | 0.0113(2) | Uani | d | . | 1 | 4 | . | . |
| C | C2 | 0.39707(15) | 0.23551(12) | 0.57080(2) | 0.0099(2) | Uani | d | . | 1 | 4 | . | . |
| H | H2 | 0.333017 | 0.381264 | 0.574629 | 0.0119 | Uiso | d | . | 1 | 4 | . | . |
| C | C3 | 0.33896(14) | 0.10323(13) | 0.60703(2) | 0.0105(2) | Uani | d | . | 1 | 4 | . | . |
| C | C4 | 0.48580(15) | -0.09801(13) | 0.60976(2) | 0.0153(2) | Uani | d | . | 1 | 4 | . | . |
| H | H4a | 0.425849 | -0.186142 | 0.630443 | 0.023 | Uiso | d | . | 1 | 4 | . | . |
| H | H4b | 0.475092 | -0.176071 | 0.585871 | 0.023 | Uiso | d | . | 1 | 4 | . | . |
| H | H4c | 0.650907 | -0.061281 | 0.614737 | 0.023 | Uiso | d | . | 1 | 4 | . | . |
| C | C5 | 0.37622(15) | 0.23453(13) | 0.64294(2) | 0.0123(2) | Uani | d | . | 1 | 4 | . | . |
| H | H5a | 0.346807 | 0.145323 | 0.665499 | 0.0148 | Uiso | d | . | 1 | 4 | . | . |
| H | H5b | 0.537358 | 0.295211 | 0.642808 | 0.0148 | Uiso | d | . | 1 | 4 | . | . |
| C | C6 | 0.19156(15) | 0.53282(13) | 0.67244(2) | 0.0129(2) | Uani | d | . | 1 | 4 | . | . |
| C | C7 | 0.36283(16) | 0.54550(14) | 0.70072(2) | 0.0159(2) | Uani | d | . | 1 | 4 | . | . |
| H | H7 | 0.497301 | 0.455716 | 0.700158 | 0.0191 | Uiso | d | . | 1 | 4 | . | . |
| C | C8 | 0.33347(18) | 0.69234(16) | 0.72989(3) | 0.0210(2) | Uani | d | . | 1 | 4 | . | . |
| H | H8 | 0.449345 | 0.702075 | 0.749283 | 0.0252 | Uiso | d | . | 1 | 4 | . | . |
| C | C9 | 0.13815(18) | 0.82407(16) | 0.73102(3) | 0.0224(3) | Uani | d | . | 1 | 4 | . | . |
| H | H9 | 0.120233 | 0.92349 | 0.750999 | 0.0268 | Uiso | d | . | 1 | 4 | . | . |
| C | C10 | -0.03148(18) | 0.80945(15) | 0.70263(3) | 0.0201(2) | Uani | d | . | 1 | 4 | . | . |
| H | H10 | -0.165263 | 0.900049 | 0.703217 | 0.0241 | Uiso | d | . | 1 | 4 | . | . |
| C | C11 | -0.00726(16) | 0.66341(13) | 0.67335(3) | 0.0165(2) | Uani | d | . | 1 | 4 | . | . |
| H | H11 | -0.124654 | 0.652721 | 0.654204 | 0.0197 | Uiso | d | . | 1 | 4 | . | . |
| O | O5 | 0.98748(13) | 0.69494(11) | 0.559084(18) | 0.02150(18) | Uani | d | . | 1 | 4 | . | . |
| H | H5c | 0.931(3) | 0.5734(12) | 0.5719(3) | 0.0323 | Uiso | d | . | 1 | 4 | . | . |
| H | H5d | 1.016(3) | 0.7963(14) | 0.5786(2) | 0.0323 | Uiso | d | . | 1 | 4 | . | . |
| O | O6 | 1.0256(5) | 0.7611(3) | 0.48073(5) | 0.0180(3) | Uani | d | . | 0.6241 | 4 | . | . |
| H | H6a | 1.176(2) | 0.737(5) | 0.4691(6) | 0.027 | Uiso | d | . | 0.6241 | 4 | . | . |
| H | H6b | 1.055(4) | 0.754(5) | 0.50732(14) | 0.027 | Uiso | d | . | 0.6241 | 4 | . | . |
| O | O7 | 0.893(3) | 0.7926(14) | 0.4836(3) | 0.0257(5) | Uani | d | . | 0.3759 | 4 | . | . |
| H | H7a | 0.750(6) | 0.859(11) | 0.4754(16) | 0.0386 | Uiso | d | . | 0.3759 | 4 | . | . |
| H | H7b | 0.873(11) | 0.776(8) | 0.5104(4) | 0.0386 | Uiso | d | . | 0.3759 | 4 | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 | Atom site symbol |
|---|---|---|---|---|---|---|---|
| O1 | 0.0111(3) | 0.0142(3) | 0.0186(3) | -0.0031(2) | -0.0028(2) | 0.0001(2) | O |
| O2 | 0.0105(3) | 0.0181(3) | 0.0159(3) | 0.0008(2) | 0.0019(2) | 0.0011(2) | O |
| O3 | 0.0084(3) | 0.0128(3) | 0.0176(3) | -0.0019(2) | -0.0004(2) | 0.0014(2) | O |
| O4 | 0.0155(3) | 0.0178(3) | 0.0128(3) | 0.0052(2) | -0.0029(2) | -0.0033(2) | O |
| N1 | 0.0099(3) | 0.0191(3) | 0.0112(3) | -0.0006(3) | -0.0008(2) | -0.0015(2) | N |
| C1 | 0.0095(4) | 0.0093(4) | 0.0152(4) | -0.0002(3) | -0.0002(3) | 0.0030(3) | C |
| C2 | 0.0084(4) | 0.0104(3) | 0.0110(3) | 0.0002(3) | -0.0015(3) | 0.0000(3) | C |
| C3 | 0.0089(4) | 0.0105(3) | 0.0120(3) | -0.0009(3) | -0.0008(3) | 0.0007(3) | C |
| C4 | 0.0132(4) | 0.0116(4) | 0.0211(3) | 0.0011(3) | -0.0019(3) | 0.0031(3) | C |
| C5 | 0.0108(4) | 0.0142(4) | 0.0120(3) | 0.0009(3) | -0.0017(3) | 0.0002(3) | C |
| C6 | 0.0145(4) | 0.0132(4) | 0.0110(3) | -0.0028(3) | 0.0018(3) | 0.0006(3) | C |
| C7 | 0.0159(4) | 0.0187(4) | 0.0132(4) | 0.0000(3) | -0.0010(3) | -0.0005(3) | C |
| C8 | 0.0228(5) | 0.0248(4) | 0.0154(4) | -0.0033(4) | -0.0031(3) | -0.0035(3) | C |
| C9 | 0.0286(5) | 0.0194(4) | 0.0190(4) | -0.0020(4) | 0.0030(4) | -0.0065(3) | C |
| C10 | 0.0214(4) | 0.0184(4) | 0.0204(4) | 0.0020(3) | 0.0050(3) | -0.0016(3) | C |
| C11 | 0.0167(4) | 0.0175(4) | 0.0151(4) | 0.0006(3) | 0.0002(3) | 0.0002(3) | C |
| O5 | 0.0255(4) | 0.0197(3) | 0.0193(3) | -0.0088(3) | 0.0026(2) | -0.0023(2) | O |
| O6 | 0.0130(6) | 0.0234(4) | 0.0175(4) | -0.0014(3) | 0.0000(3) | -0.0045(3) | O |
| O7 | 0.0226(12) | 0.0314(7) | 0.0232(6) | 0.0032(6) | -0.0010(5) | -0.0088(5) | O |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
| 2 | 2 |
Table: (Show/hide table) [ Help ]
| _jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
|---|---|
| O6 | 0.6241 |
| H6a | 0.6241 |
| H6b | 0.6241 |
| O7 | 0.3759 |
| H7a | 0.3759 |
| H7b | 0.3759 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| H3x1 | H3 | x | 1 |
| H3y1 | H3 | y | 1 |
| H3z1 | H3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
| N1x1 | N1 | x | 1 |
| N1y1 | N1 | y | 1 |
| N1z1 | N1 | z | 1 |
| H1ax1 | H1a | x | 1 |
| H1ay1 | H1a | y | 1 |
| H1az1 | H1a | z | 1 |
| H1bx1 | H1b | x | 1 |
| H1by1 | H1b | y | 1 |
| H1bz1 | H1b | z | 1 |
| H1cx1 | H1c | x | 1 |
| H1cy1 | H1c | y | 1 |
| H1cz1 | H1c | z | 1 |
| C1x1 | C1 | x | 1 |
| C1y1 | C1 | y | 1 |
| C1z1 | C1 | z | 1 |
| C2x1 | C2 | x | 1 |
| C2y1 | C2 | y | 1 |
| C2z1 | C2 | z | 1 |
| H2x1 | H2 | x | 1 |
| H2y1 | H2 | y | 1 |
| H2z1 | H2 | z | 1 |
| C3x1 | C3 | x | 1 |
| C3y1 | C3 | y | 1 |
| C3z1 | C3 | z | 1 |
| C4x1 | C4 | x | 1 |
| C4y1 | C4 | y | 1 |
| C4z1 | C4 | z | 1 |
| H4ax1 | H4a | x | 1 |
| H4ay1 | H4a | y | 1 |
| H4az1 | H4a | z | 1 |
| H4bx1 | H4b | x | 1 |
| H4by1 | H4b | y | 1 |
| H4bz1 | H4b | z | 1 |
| H4cx1 | H4c | x | 1 |
| H4cy1 | H4c | y | 1 |
| H4cz1 | H4c | z | 1 |
| C5x1 | C5 | x | 1 |
| C5y1 | C5 | y | 1 |
| C5z1 | C5 | z | 1 |
| H5ax1 | H5a | x | 1 |
| H5ay1 | H5a | y | 1 |
| H5az1 | H5a | z | 1 |
| H5bx1 | H5b | x | 1 |
| H5by1 | H5b | y | 1 |
| H5bz1 | H5b | z | 1 |
| C6x1 | C6 | x | 1 |
| C6y1 | C6 | y | 1 |
| C6z1 | C6 | z | 1 |
| C7x1 | C7 | x | 1 |
| C7y1 | C7 | y | 1 |
| C7z1 | C7 | z | 1 |
| H7x1 | H7 | x | 1 |
| H7y1 | H7 | y | 1 |
| H7z1 | H7 | z | 1 |
| C8x1 | C8 | x | 1 |
| C8y1 | C8 | y | 1 |
| C8z1 | C8 | z | 1 |
| H8x1 | H8 | x | 1 |
| H8y1 | H8 | y | 1 |
| H8z1 | H8 | z | 1 |
| C9x1 | C9 | x | 1 |
| C9y1 | C9 | y | 1 |
| C9z1 | C9 | z | 1 |
| H9x1 | H9 | x | 1 |
| H9y1 | H9 | y | 1 |
| H9z1 | H9 | z | 1 |
| C10x1 | C10 | x | 1 |
| C10y1 | C10 | y | 1 |
| C10z1 | C10 | z | 1 |
| H10x1 | H10 | x | 1 |
| H10y1 | H10 | y | 1 |
| H10z1 | H10 | z | 1 |
| C11x1 | C11 | x | 1 |
| C11y1 | C11 | y | 1 |
| C11z1 | C11 | z | 1 |
| H11x1 | H11 | x | 1 |
| H11y1 | H11 | y | 1 |
| H11z1 | H11 | z | 1 |
| O5x1 | O5 | x | 1 |
| O5y1 | O5 | y | 1 |
| O5z1 | O5 | z | 1 |
| H5cx1 | H5c | x | 1 |
| H5cy1 | H5c | y | 1 |
| H5cz1 | H5c | z | 1 |
| H5dx1 | H5d | x | 1 |
| H5dy1 | H5d | y | 1 |
| H5dz1 | H5d | z | 1 |
| O6x1 | O6 | x | 1 |
| O6y1 | O6 | y | 1 |
| O6z1 | O6 | z | 1 |
| H6ax1 | H6a | x | 1 |
| H6ay1 | H6a | y | 1 |
| H6az1 | H6a | z | 1 |
| H6bx1 | H6b | x | 1 |
| H6by1 | H6b | y | 1 |
| H6bz1 | H6b | z | 1 |
| O7x1 | O7 | x | 1 |
| O7y1 | O7 | y | 1 |
| O7z1 | O7 | z | 1 |
| H7ax1 | H7a | x | 1 |
| H7ay1 | H7a | y | 1 |
| H7az1 | H7a | z | 1 |
| H7bx1 | H7b | x | 1 |
| H7by1 | H7b | y | 1 |
| H7bz1 | H7b | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| O1x1 | 0.00209(12) | -0.00834(12) |
| O1y1 | -0.00150(10) | 0.00169(10) |
| O1z1 | 0.000177(18) | 0.002732(18) |
| O2x1 | 0.00236(12) | -0.00282(13) |
| O2y1 | 0.00155(10) | -0.00688(10) |
| O2z1 | 0.000955(18) | 0.003360(18) |
| O3x1 | -0.00438(13) | -0.00755(12) |
| O3y1 | 0.00031(10) | 0.00378(10) |
| O3z1 | 0.001224(19) | 0.003210(18) |
| H3x1 | 0.001(2) | -0.005(2) |
| H3y1 | 0.0011(15) | 0.0029(15) |
| H3z1 | 0.0010(3) | 0.0013(3) |
| O4x1 | -0.00059(13) | -0.00107(12) |
| O4y1 | -0.00764(10) | 0.00790(10) |
| O4z1 | 0.000096(17) | 0.001504(17) |
| N1x1 | 0.00216(15) | -0.00220(15) |
| N1y1 | -0.00223(13) | -0.01277(13) |
| N1z1 | 0.00066(2) | 0.00284(2) |
| H1ax1 | -0.001(2) | -0.001(2) |
| H1ay1 | 0.0016(16) | -0.0150(16) |
| H1az1 | 0.0001(3) | 0.0027(3) |
| H1bx1 | 0.003(2) | -0.003(2) |
| H1by1 | -0.0030(14) | -0.0091(14) |
| H1bz1 | 0.0011(3) | 0.0026(3) |
| H1cx1 | 0.0017(15) | -0.0031(15) |
| H1cy1 | -0.0033(17) | -0.0078(17) |
| H1cz1 | 0.0003(3) | 0.0021(3) |
| C1x1 | 0.00118(15) | -0.00511(18) |
| C1y1 | 0.00078(13) | -0.00336(13) |
| C1z1 | 0.00040(3) | 0.00298(3) |
| C2x1 | 0.00096(15) | -0.00546(17) |
| C2y1 | -0.00029(13) | -0.00561(13) |
| C2z1 | 0.00023(2) | 0.00254(2) |
| H2x1 | 0.003 | -0.0068 |
| H2y1 | 0.0013 | -0.0053 |
| H2z1 | -0.0002 | 0.0016 |
| C3x1 | -0.00270(16) | -0.00689(16) |
| C3y1 | -0.00183(13) | 0.00138(13) |
| C3z1 | 0.00096(2) | 0.00308(2) |
| C4x1 | -0.00871(17) | -0.00703(17) |
| C4y1 | -0.00230(14) | 0.00114(14) |
| C4z1 | 0.00270(3) | 0.00332(3) |
| H4ax1 | -0.0059 | -0.005 |
| H4ay1 | 0.0046 | 0.0051 |
| H4az1 | 0.0045 | 0.0032 |
| H4bx1 | -0.0182 | -0.0072 |
| H4by1 | -0.0083 | -0.0023 |
| H4bz1 | 0.004 | 0.0032 |
| H4cx1 | -0.0061 | -0.0066 |
| H4cy1 | -0.0037 | 0.0003 |
| H4cz1 | 0.0011 | 0.0027 |
| C5x1 | -0.00100(16) | -0.00594(18) |
| C5y1 | -0.00457(13) | 0.00610(13) |
| C5z1 | 0.00031(2) | 0.00251(2) |
| H5ax1 | -0.0032 | -0.0094 |
| H5ay1 | -0.0038 | 0.0117 |
| H5az1 | 0.0007 | 0.0029 |
| H5bx1 | -0.0004 | -0.0041 |
| H5by1 | -0.0049 | 0.0014 |
| H5bz1 | 0.0002 | 0.0025 |
| C6x1 | -0.00095(18) | -0.00249(17) |
| C6y1 | -0.01335(14) | 0.00583(14) |
| C6z1 | 0.00014(3) | 0.00143(2) |
| C7x1 | -0.00153(18) | -0.00327(18) |
| C7y1 | -0.01659(15) | 0.00528(15) |
| C7z1 | 0.00028(3) | 0.00156(3) |
| H7x1 | -0.0027 | -0.0027 |
| H7y1 | -0.0158 | 0.0087 |
| H7z1 | 0.0005 | 0.0016 |
| C8x1 | 0.0000(2) | -0.0050(2) |
| C8y1 | -0.01939(17) | -0.00096(16) |
| C8z1 | 0.00007(3) | 0.00165(3) |
| H8x1 | -0.0002 | -0.0057 |
| H8y1 | -0.0213 | -0.0019 |
| H8z1 | 0.0001 | 0.0018 |
| C9x1 | 0.0019(2) | -0.0046(2) |
| C9y1 | -0.01715(16) | -0.00630(16) |
| C9z1 | -0.00018(3) | 0.00160(3) |
| H9x1 | 0.0039 | -0.0044 |
| H9y1 | -0.0158 | -0.0108 |
| H9z1 | -0.0004 | 0.0017 |
| C10x1 | 0.00136(19) | -0.0036(2) |
| C10y1 | -0.01552(15) | -0.00455(16) |
| C10z1 | -0.00006(3) | 0.00144(3) |
| H10x1 | 0.0022 | -0.0031 |
| H10y1 | -0.0142 | -0.0075 |
| H10z1 | -0.0001 | 0.0014 |
| C11x1 | -0.00018(18) | -0.00283(18) |
| C11y1 | -0.01457(15) | 0.00129(15) |
| C11z1 | 0.00006(3) | 0.00135(3) |
| H11x1 | -0.0005 | -0.0023 |
| H11y1 | -0.0134 | 0.0017 |
| H11z1 | 0.0001 | 0.0013 |
| O5x1 | -0.01957(15) | 0.00187(15) |
| O5y1 | 0.01613(12) | -0.00315(11) |
| O5z1 | -0.00021(2) | 0.00245(2) |
| H5cx1 | 0.012(2) | -0.004(2) |
| H5cy1 | 0.0035(12) | -0.0012(11) |
| H5cz1 | 0.0004(3) | 0.0029(3) |
| H5dx1 | -0.004(2) | -0.006(3) |
| H5dy1 | 0.0053(13) | 0.0048(13) |
| H5dz1 | 0.0005(2) | 0.0017(2) |
| O6x1 | -0.0055(7) | 0.0003(2) |
| O6y1 | 0.0047(4) | -0.00826(18) |
| O6z1 | 0.00004(8) | 0.00278(4) |
| H6ax1 | -0.010(3) | -0.0003(13) |
| H6ay1 | -0.005(6) | -0.005(3) |
| H6az1 | -0.0007(7) | 0.0023(4) |
| H6bx1 | -0.002(5) | 0.006(3) |
| H6by1 | -0.010(5) | 0.000(3) |
| H6bz1 | -0.00013(18) | 0.00269(10) |
| O7x1 | -0.025(3) | -0.0014(9) |
| O7y1 | 0.0157(17) | -0.0026(5) |
| O7z1 | -0.0012(3) | 0.00111(8) |
| H7ax1 | -0.018(9) | -0.001(4) |
| H7ay1 | 0.023(12) | 0.002(6) |
| H7az1 | -0.002(2) | -0.0001(10) |
| H7bx1 | -0.027(14) | -0.009(6) |
| H7by1 | 0.029(8) | -0.007(6) |
| H7bz1 | -0.0009(4) | 0.0009(2) |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| O6o1 | O6 | 1 |
| O6o2 | O6 | 2 |
| H6ao1 | H6a | 1 |
| H6ao2 | H6a | 2 |
| H6bo1 | H6b | 1 |
| H6bo2 | H6b | 2 |
| O7o1 | O7 | 1 |
| O7o2 | O7 | 2 |
| H7ao1 | H7a | 1 |
| H7ao2 | H7a | 2 |
| H7bo1 | H7b | 1 |
| H7bo2 | H7b | 2 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| O6o1 | 0.4981 | 0.0112 |
| O6o2 | -0.1165 | -0.0131 |
| H6ao1 | 0.498 | -0.0154 |
| H6ao2 | -0.1173 | -0.0006 |
| H6bo1 | 0.4982 | 0.0034 |
| H6bo2 | -0.1169 | -0.0094 |
| O7o1 | -0.496 | -0.0463 |
| O7o2 | 0.1135 | 0.0294 |
| H7ao1 | -0.4835 | -0.12 |
| H7ao2 | 0.0998 | 0.0616 |
| H7bo1 | -0.4974 | -0.0275 |
| H7bo2 | 0.1154 | 0.0207 |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Tensor element | Wave vector code |
|---|---|---|---|
| O1U111 | O1 | U11 | 1 |
| O1U221 | O1 | U22 | 1 |
| O1U331 | O1 | U33 | 1 |
| O1U121 | O1 | U12 | 1 |
| O1U131 | O1 | U13 | 1 |
| O1U231 | O1 | U23 | 1 |
| O2U111 | O2 | U11 | 1 |
| O2U221 | O2 | U22 | 1 |
| O2U331 | O2 | U33 | 1 |
| O2U121 | O2 | U12 | 1 |
| O2U131 | O2 | U13 | 1 |
| O2U231 | O2 | U23 | 1 |
| O3U111 | O3 | U11 | 1 |
| O3U221 | O3 | U22 | 1 |
| O3U331 | O3 | U33 | 1 |
| O3U121 | O3 | U12 | 1 |
| O3U131 | O3 | U13 | 1 |
| O3U231 | O3 | U23 | 1 |
| O4U111 | O4 | U11 | 1 |
| O4U221 | O4 | U22 | 1 |
| O4U331 | O4 | U33 | 1 |
| O4U121 | O4 | U12 | 1 |
| O4U131 | O4 | U13 | 1 |
| O4U231 | O4 | U23 | 1 |
| N1U111 | N1 | U11 | 1 |
| N1U221 | N1 | U22 | 1 |
| N1U331 | N1 | U33 | 1 |
| N1U121 | N1 | U12 | 1 |
| N1U131 | N1 | U13 | 1 |
| N1U231 | N1 | U23 | 1 |
| C1U111 | C1 | U11 | 1 |
| C1U221 | C1 | U22 | 1 |
| C1U331 | C1 | U33 | 1 |
| C1U121 | C1 | U12 | 1 |
| C1U131 | C1 | U13 | 1 |
| C1U231 | C1 | U23 | 1 |
| C2U111 | C2 | U11 | 1 |
| C2U221 | C2 | U22 | 1 |
| C2U331 | C2 | U33 | 1 |
| C2U121 | C2 | U12 | 1 |
| C2U131 | C2 | U13 | 1 |
| C2U231 | C2 | U23 | 1 |
| C3U111 | C3 | U11 | 1 |
| C3U221 | C3 | U22 | 1 |
| C3U331 | C3 | U33 | 1 |
| C3U121 | C3 | U12 | 1 |
| C3U131 | C3 | U13 | 1 |
| C3U231 | C3 | U23 | 1 |
| C4U111 | C4 | U11 | 1 |
| C4U221 | C4 | U22 | 1 |
| C4U331 | C4 | U33 | 1 |
| C4U121 | C4 | U12 | 1 |
| C4U131 | C4 | U13 | 1 |
| C4U231 | C4 | U23 | 1 |
| C5U111 | C5 | U11 | 1 |
| C5U221 | C5 | U22 | 1 |
| C5U331 | C5 | U33 | 1 |
| C5U121 | C5 | U12 | 1 |
| C5U131 | C5 | U13 | 1 |
| C5U231 | C5 | U23 | 1 |
| C6U111 | C6 | U11 | 1 |
| C6U221 | C6 | U22 | 1 |
| C6U331 | C6 | U33 | 1 |
| C6U121 | C6 | U12 | 1 |
| C6U131 | C6 | U13 | 1 |
| C6U231 | C6 | U23 | 1 |
| C7U111 | C7 | U11 | 1 |
| C7U221 | C7 | U22 | 1 |
| C7U331 | C7 | U33 | 1 |
| C7U121 | C7 | U12 | 1 |
| C7U131 | C7 | U13 | 1 |
| C7U231 | C7 | U23 | 1 |
| C8U111 | C8 | U11 | 1 |
| C8U221 | C8 | U22 | 1 |
| C8U331 | C8 | U33 | 1 |
| C8U121 | C8 | U12 | 1 |
| C8U131 | C8 | U13 | 1 |
| C8U231 | C8 | U23 | 1 |
| C9U111 | C9 | U11 | 1 |
| C9U221 | C9 | U22 | 1 |
| C9U331 | C9 | U33 | 1 |
| C9U121 | C9 | U12 | 1 |
| C9U131 | C9 | U13 | 1 |
| C9U231 | C9 | U23 | 1 |
| C10U111 | C10 | U11 | 1 |
| C10U221 | C10 | U22 | 1 |
| C10U331 | C10 | U33 | 1 |
| C10U121 | C10 | U12 | 1 |
| C10U131 | C10 | U13 | 1 |
| C10U231 | C10 | U23 | 1 |
| C11U111 | C11 | U11 | 1 |
| C11U221 | C11 | U22 | 1 |
| C11U331 | C11 | U33 | 1 |
| C11U121 | C11 | U12 | 1 |
| C11U131 | C11 | U13 | 1 |
| C11U231 | C11 | U23 | 1 |
| O5U111 | O5 | U11 | 1 |
| O5U221 | O5 | U22 | 1 |
| O5U331 | O5 | U33 | 1 |
| O5U121 | O5 | U12 | 1 |
| O5U131 | O5 | U13 | 1 |
| O5U231 | O5 | U23 | 1 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| O1U111 | -0.0011(3) | -0.0003(3) |
| O1U221 | -0.0007(3) | -0.0006(3) |
| O1U331 | -0.0044(3) | -0.0018(3) |
| O1U121 | 0.0000(2) | 0.0005(2) |
| O1U131 | 0.0017(3) | 0.0006(3) |
| O1U231 | 0.0005(2) | -0.0011(2) |
| O2U111 | -0.0007(3) | 0.0007(3) |
| O2U221 | -0.0011(3) | 0.0015(3) |
| O2U331 | -0.0075(3) | -0.0003(3) |
| O2U121 | 0.0003(2) | 0.0006(3) |
| O2U131 | 0.0001(2) | -0.0007(2) |
| O2U231 | 0.0029(2) | -0.0011(2) |
| O3U111 | -0.0010(3) | -0.0004(3) |
| O3U221 | -0.0002(3) | -0.0002(3) |
| O3U331 | -0.0059(3) | 0.0031(3) |
| O3U121 | 0.0003(2) | 0.0002(3) |
| O3U131 | 0.0019(2) | -0.0002(2) |
| O3U231 | -0.0008(2) | -0.0002(2) |
| O4U111 | 0.0004(4) | -0.0002(3) |
| O4U221 | 0.0000(3) | -0.0021(3) |
| O4U331 | -0.0011(3) | -0.0012(3) |
| O4U121 | -0.0001(3) | 0.0003(3) |
| O4U131 | -0.0001(2) | -0.0003(2) |
| O4U231 | -0.0009(2) | 0.0004(2) |
| N1U111 | -0.0005(4) | 0.0001(4) |
| N1U221 | -0.0044(4) | -0.0021(4) |
| N1U331 | -0.0050(4) | 0.0020(4) |
| N1U121 | 0.0003(3) | 0.0014(3) |
| N1U131 | -0.0002(3) | -0.0003(3) |
| N1U231 | 0.0038(3) | -0.0014(3) |
| C1U111 | 0.0000(4) | -0.0008(5) |
| C1U221 | -0.0007(4) | 0.0007(4) |
| C1U331 | -0.0052(4) | -0.0005(4) |
| C1U121 | -0.0004(3) | 0.0003(3) |
| C1U131 | 0.0009(3) | 0.0003(3) |
| C1U231 | 0.0015(3) | -0.0002(3) |
| C2U111 | -0.0001(4) | -0.0005(5) |
| C2U221 | -0.0013(4) | -0.0006(4) |
| C2U331 | -0.0036(4) | -0.0001(4) |
| C2U121 | -0.0005(3) | 0.0003(3) |
| C2U131 | 0.0006(3) | -0.0002(3) |
| C2U231 | 0.0020(3) | -0.0002(3) |
| C3U111 | -0.0015(4) | 0.0014(5) |
| C3U221 | 0.0005(4) | -0.0003(4) |
| C3U331 | -0.0056(4) | 0.0014(4) |
| C3U121 | 0.0005(3) | 0.0003(3) |
| C3U131 | 0.0016(3) | -0.0009(3) |
| C3U231 | 0.0003(3) | -0.0006(3) |
| C4U111 | -0.0024(5) | 0.0007(5) |
| C4U221 | -0.0001(4) | 0.0006(4) |
| C4U331 | -0.0075(5) | 0.0048(5) |
| C4U121 | -0.0008(4) | 0.0006(3) |
| C4U131 | 0.0038(4) | -0.0020(4) |
| C4U231 | 0.0010(3) | -0.0005(3) |
| C5U111 | 0.0000(4) | -0.0007(5) |
| C5U221 | -0.0002(4) | -0.0013(4) |
| C5U331 | -0.0042(4) | -0.0001(4) |
| C5U121 | -0.0001(3) | 0.0006(3) |
| C5U131 | 0.0012(3) | 0.0002(3) |
| C5U231 | -0.0010(3) | -0.0001(3) |
| C6U111 | -0.0005(5) | -0.0002(5) |
| C6U221 | -0.0001(4) | -0.0008(4) |
| C6U331 | -0.0004(4) | -0.0012(4) |
| C6U121 | -0.0001(3) | 0.0004(3) |
| C6U131 | -0.0003(3) | -0.0010(3) |
| C6U231 | -0.0015(3) | -0.0007(3) |
| C7U111 | -0.0004(5) | 0.0002(5) |
| C7U221 | -0.0005(5) | -0.0011(4) |
| C7U331 | -0.0007(4) | -0.0003(4) |
| C7U121 | -0.0004(4) | 0.0002(4) |
| C7U131 | -0.0002(4) | -0.0005(3) |
| C7U231 | 0.0000(3) | -0.0017(3) |
| C8U111 | -0.0012(6) | -0.0001(6) |
| C8U221 | -0.0019(6) | 0.0008(5) |
| C8U331 | 0.0001(5) | -0.0001(4) |
| C8U121 | -0.0006(4) | 0.0004(4) |
| C8U131 | -0.0003(4) | -0.0010(4) |
| C8U231 | 0.0006(4) | -0.0018(4) |
| C9U111 | -0.0008(6) | 0.0010(6) |
| C9U221 | -0.0023(5) | 0.0004(5) |
| C9U331 | 0.0003(5) | -0.0008(5) |
| C9U121 | -0.0011(4) | 0.0005(4) |
| C9U131 | -0.0006(4) | -0.0005(4) |
| C9U231 | 0.0003(4) | -0.0019(4) |
| C10U111 | -0.0007(6) | 0.0005(6) |
| C10U221 | -0.0021(5) | 0.0000(5) |
| C10U331 | -0.0002(5) | -0.0008(4) |
| C10U121 | -0.0019(4) | 0.0003(4) |
| C10U131 | -0.0008(4) | 0.0000(4) |
| C10U231 | 0.0000(4) | -0.0017(4) |
| C11U111 | 0.0003(5) | 0.0006(5) |
| C11U221 | -0.0004(5) | -0.0009(4) |
| C11U331 | -0.0002(4) | -0.0006(4) |
| C11U121 | -0.0014(4) | 0.0005(4) |
| C11U131 | 0.0002(4) | -0.0001(4) |
| C11U231 | -0.0002(3) | -0.0014(3) |
| O5U111 | -0.0069(4) | 0.0000(5) |
| O5U221 | -0.0089(4) | -0.0017(3) |
| O5U331 | -0.0019(3) | -0.0009(3) |
| O5U121 | 0.0074(3) | 0.0005(3) |
| O5U131 | -0.0036(3) | -0.0041(3) |
| O5U231 | 0.0026(3) | 0.0049(3) |