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Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules

Authors:

Lumpi, Daniel; Kautny, Paul; Stoger, Berthold; Frohlich, Johannes

Journal:

IUCrJ 2 584-600 (2015)

DOI:

http://dx.doi.org/10.1107/S2052252515011665

B-IncStrDB ID: yKRaXMotxtm Entry date: 2022-01-20 Last revision: 2022-01-20

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ASYM

Chemical data

Structural Formula Sum: C13 H22 S1 Si2 [ Help ]

Formula weight: 266.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 7.2016(4) Å [ Help ]

b: 9.7603(4) Å [ Help ]

c: 12.2829(4) Å [ Help ]

α: 95.4952(16) ° [ Help ]

β: 92.510(2) ° [ Help ]

γ: 101.346(2) ° [ Help ]

Volume: 840.86(6) Å3 [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 8516 [ Help ]

θ(min) for cell determination: 2.5 ° [ Help ]

θ(max) for cell determination: 30.1 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.313 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.80 [ Help ]

Maximum transmission factor: 0.94 [ Help ]

Refinement details

Total nb. of reflections: 4622 [ Help ]

Nb. of observed reflections: 3651 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0524 [ Help ]

wR(obs): 0.0532 [ Help ]

R(all): 0.0762 [ Help ]

wR(all): 0.0549 [ Help ]

S(all): 2.27 [ Help ]

S(obs): 2.49 [ Help ]

Nb. of reflections: 4622 [ Help ]

Nb. of parameters: 146 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 88 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0102 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 0.61 e_Å-3 [ Help ]

Δρ(min): -0.39 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Si1 Si 0.86915(9) 0.88589(6) 0.65955(4) Uani 0.02025(19) 2 1 d . . .
Si2 Si 0.70091(8) 0.30001(6) -0.04248(4) Uani 0.01583(17) 2 1 d . . .
S1 S 0.72090(10) 0.39931(6) 0.38295(4) Uani 0.02794(19) 2 1 d . . .
C1 C 0.7757(3) 0.5774(2) 0.35942(15) Uani 0.0154(6) 2 1 d . . .
C2 C 0.8091(3) 0.6819(2) 0.45166(15) Uani 0.0168(6) 2 1 d . . .
C3 C 0.8371(3) 0.7643(2) 0.53256(16) Uani 0.0204(7) 2 1 d . . .
C4 C 0.7861(3) 0.6114(2) 0.25543(15) Uani 0.0209(7) 2 1 d . . .
C5 C 0.7553(3) 0.5109(2) 0.16171(16) Uani 0.0203(7) 2 1 d . . .
C6 C 0.7310(3) 0.4267(2) 0.08120(16) Uani 0.0204(7) 2 1 d . . .
C7 C 0.7327(4) 1.0237(3) 0.6368(2) Uani 0.0398(10) 2 1 d . . .
C8 C 1.1260(3) 0.9638(2) 0.68819(17) Uani 0.0288(8) 2 1 d . . .
C9 C 0.7807(4) 0.7832(3) 0.77261(18) Uani 0.0387(9) 2 1 d . . .
C10 C 0.8896(3) 0.1956(3) -0.03317(18) Uani 0.0250(8) 2 1 d . . .
C11 C 0.4620(3) 0.1839(3) -0.04603(19) Uani 0.0268(8) 2 1 d . . .
C12 C 0.7230(3) 0.4002(2) -0.16385(16) Uani 0.0251(7) 2 1 d . . .
C13 C 0.7202(4) 0.4061(2) 0.52981(16) Uani 0.0263(7) 2 1 d . . .
H4 H 0.815937 0.709181 0.244356 Uiso 0.025 2 1 d . . .
H71 H 0.745287 1.088845 0.701696 Uiso 0.0478 2 1 d . . .
H72 H 0.780703 1.072711 0.57652 Uiso 0.0478 2 1 d . . .
H73 H 0.601278 0.981128 0.62038 Uiso 0.0478 2 1 d . . .
H81 H 1.144251 1.02231 0.756769 Uiso 0.0346 2 1 d . . .
H82 H 1.19586 0.889965 0.691999 Uiso 0.0346 2 1 d . . .
H83 H 1.170417 1.019307 0.630586 Uiso 0.0346 2 1 d . . .
H91 H 0.796553 0.844206 0.839921 Uiso 0.0465 2 1 d . . .
H92 H 0.648659 0.742054 0.75704 Uiso 0.0465 2 1 d . . .
H93 H 0.851126 0.710239 0.779451 Uiso 0.0465 2 1 d . . .
H101 H 0.886881 0.136275 -0.100482 Uiso 0.0299 2 1 d . . .
H102 H 1.011193 0.257987 -0.020558 Uiso 0.0299 2 1 d . . .
H103 H 0.868292 0.138585 0.026337 Uiso 0.0299 2 1 d . . .
H131 H 0.684179 0.312584 0.550388 Uiso 0.0316 2 1 d . . .
H132 H 0.844828 0.448186 0.561784 Uiso 0.0316 2 1 d . . .
H133 H 0.63121 0.461264 0.555624 Uiso 0.0316 2 1 d . . .
H111 H 0.448178 0.112484 -0.106965 Uiso 0.0322 2 1 d . . .
H112 H 0.448567 0.140468 0.020879 Uiso 0.0322 2 1 d . . .
H113 H 0.366182 0.238678 -0.053835 Uiso 0.0322 2 1 d . . .
H121 H 0.702722 0.335862 -0.229451 Uiso 0.0302 2 1 d . . .
H122 H 0.630085 0.458479 -0.163632 Uiso 0.0302 2 1 d . . .
H123 H 0.847798 0.458071 -0.161256 Uiso 0.0302 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Si1 Si 0.0271(3) 0.0191(3) 0.0123(3) 0.0030(3) -0.0023(3) -0.0042(2)
Si2 Si 0.0135(3) 0.0203(3) 0.0122(2) 0.0027(3) -0.0005(2) -0.0034(2)
S1 S 0.0432(4) 0.0181(3) 0.0203(3) 0.0044(3) -0.0039(3) -0.0024(2)
C1 C 0.0106(10) 0.0175(10) 0.0172(9) 0.0043(9) -0.0019(8) -0.0040(8)
C2 C 0.0156(10) 0.0182(10) 0.0166(9) 0.0037(9) -0.0010(9) 0.0018(8)
C3 C 0.0237(11) 0.0193(11) 0.0175(9) 0.0034(10) -0.0005(9) 0.0012(8)
C4 C 0.0238(11) 0.0183(11) 0.0180(10) -0.0001(10) 0.0005(9) -0.0016(8)
C5 C 0.0190(11) 0.0233(11) 0.0178(9) 0.0034(10) -0.0004(9) 0.0009(8)
C6 C 0.0145(10) 0.0269(12) 0.0186(10) 0.0031(10) 0.0002(9) -0.0012(9)
C7 C 0.0490(18) 0.0457(18) 0.0272(14) 0.0253(15) -0.0066(13) -0.0125(12)
C8 C 0.0333(13) 0.0221(12) 0.0272(12) 0.0002(11) -0.0041(11) -0.0036(10)
C9 C 0.0467(16) 0.0424(16) 0.0178(11) -0.0116(14) -0.0010(12) 0.0008(11)
C10 C 0.0226(12) 0.0310(14) 0.0230(12) 0.0120(11) -0.0009(10) -0.0011(10)
C11 C 0.0180(12) 0.0317(14) 0.0278(12) -0.0006(10) -0.0006(10) 0.0006(10)
C12 C 0.0263(13) 0.0304(13) 0.0208(10) 0.0099(11) 0.0038(10) 0.0033(9)
C13 C 0.0327(14) 0.0265(12) 0.0218(10) 0.0092(12) 0.0002(11) 0.0066(9)

BSEM

Chemical data

Structural Formula Sum: C22 H30 S2 Si2 [ Help ]

Formula weight: 414.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 1 2/c 1 [ Help ]

Space group name (Hall): -C 2yc [ Help ]

Space group nb.: 15 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

a: 34.148(6) Å [ Help ]

b: 6.8690(12) Å [ Help ]

c: 10.3442(18) Å [ Help ]

α: 90 ° [ Help ]

β: 98.343(8) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2400.7(7) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 18955 [ Help ]

Cell measurement temperature: 100 K [ Help ]

θ(max) for cell determination: 34.9 ° [ Help ]

θ(min) for cell determination: 2.4 ° [ Help ]

μ: 0.326 mm-1 [ Help ]

Maximum transmission factor: 0.99 [ Help ]

Minimum transmission factor: 0.91 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Refinement details

Nb. of observed reflections: 4193 [ Help ]

Total nb. of reflections: 5255 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Δρ(max): 0.43 e_Å-3 [ Help ]

Δρ(min): -0.22 e_Å-3 [ Help ]

Extinction method: none [ Help ]

S(obs): 2.41 [ Help ]

S(all): 2.19 [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Number of constraints: 60 [ Help ]

Nb. of parameters: 118 [ Help ]

Nb. of reflections: 5255 [ Help ]

Number of restraints: 0 [ Help ]

R(all): 0.0424 [ Help ]

R(obs): 0.0307 [ Help ]

Δ/σ(max): 0.0035 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Refinement based on: F [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Weighting scheme: sigma [ Help ]

wR(obs): 0.0435 [ Help ]

wR(all): 0.0442 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S S 0.419611(6) 0.11777(3) 0.11095(2) Uani 0.01837(6) 8 1 d . . .
Si Si 0.321272(7) 0.35715(3) 0.43975(2) Uani 0.01769(7) 8 1 d . . .
C1 C 0.46995(2) 0.42787(11) 0.06768(8) Uani 0.01359(19) 8 1 d . . .
C2 C 0.49845(2) 0.30281(11) 0.02820(8) Uani 0.0156(2) 8 1 d . . .
C3 C 0.47204(2) 0.62626(11) 0.03738(8) Uani 0.0155(2) 8 1 d . . .
C4 C 0.43845(2) 0.35546(11) 0.13903(8) Uani 0.0140(2) 8 1 d . . .
C5 C 0.42532(2) 0.46355(12) 0.23315(8) Uani 0.0165(2) 8 1 d . . .
C6 C 0.39321(2) 0.41453(12) 0.30064(8) Uani 0.0171(2) 8 1 d . . .
C7 C 0.36568(3) 0.38581(12) 0.35998(9) Uani 0.0185(2) 8 1 d . . .
C8 C 0.30424(3) 0.60690(14) 0.47498(11) Uani 0.0328(3) 8 1 d . . .
C9 C 0.33321(3) 0.21502(14) 0.59275(9) Uani 0.0254(3) 8 1 d . . .
C10 C 0.28334(3) 0.22535(19) 0.32517(11) Uani 0.0366(3) 8 1 d . . .
C11 C 0.41142(3) 0.09948(12) -0.06499(9) Uani 0.0220(2) 8 1 d . . .
H2 H 0.497455 0.166172 0.046963 Uiso 0.0187 8 1 d . . .
H3 H 0.452654 0.714258 0.06259 Uiso 0.0186 8 1 d . . .
H5 H 0.438836 0.583836 0.256514 Uiso 0.0198 8 1 d . . .
H81 H 0.27977 0.598682 0.51013 Uiso 0.0394 8 1 d . . .
H82 H 0.323867 0.669084 0.537266 Uiso 0.0394 8 1 d . . .
H83 H 0.300301 0.681531 0.395692 Uiso 0.0394 8 1 d . . .
H91 H 0.31118 0.219313 0.640727 Uiso 0.0305 8 1 d . . .
H92 H 0.338531 0.082339 0.571889 Uiso 0.0305 8 1 d . . .
H93 H 0.356114 0.269829 0.644875 Uiso 0.0305 8 1 d . . .
H101 H 0.261133 0.194452 0.368688 Uiso 0.044 8 1 d . . .
H102 H 0.274733 0.306195 0.25075 Uiso 0.044 8 1 d . . .
H103 H 0.294552 0.107359 0.2969 Uiso 0.044 8 1 d . . .
H111 H 0.397377 -0.018702 -0.090426 Uiso 0.0264 8 1 d . . .
H112 H 0.396098 0.208936 -0.101064 Uiso 0.0264 8 1 d . . .
H113 H 0.436429 0.098479 -0.097055 Uiso 0.0264 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S S 0.02379(11) 0.01330(10) 0.01955(11) -0.00388(7) 0.00835(8) -0.00053(7)
Si Si 0.01397(11) 0.02170(12) 0.01876(12) 0.00170(8) 0.00695(9) 0.00076(9)
C1 C 0.0128(3) 0.0140(3) 0.0144(3) -0.0003(2) 0.0034(3) -0.0015(3)
C2 C 0.0162(3) 0.0125(3) 0.0188(4) 0.0005(3) 0.0050(3) -0.0004(3)
C3 C 0.0146(3) 0.0139(3) 0.0188(4) 0.0018(3) 0.0057(3) -0.0022(3)
C4 C 0.0129(3) 0.0136(3) 0.0160(3) -0.0006(2) 0.0033(3) -0.0003(3)
C5 C 0.0154(3) 0.0168(4) 0.0184(4) -0.0019(3) 0.0062(3) -0.0018(3)
C6 C 0.0180(4) 0.0154(3) 0.0186(4) 0.0003(3) 0.0051(3) -0.0019(3)
C7 C 0.0180(4) 0.0172(4) 0.0213(4) 0.0011(3) 0.0058(3) -0.0007(3)
C8 C 0.0359(6) 0.0303(5) 0.0355(6) 0.0140(4) 0.0166(5) 0.0052(4)
C9 C 0.0240(4) 0.0279(5) 0.0258(5) 0.0029(3) 0.0089(4) 0.0055(4)
C10 C 0.0225(5) 0.0585(7) 0.0293(5) -0.0116(5) 0.0054(4) -0.0055(5)
C11 C 0.0278(4) 0.0176(4) 0.0207(4) -0.0054(3) 0.0038(3) -0.0039(3)

BSEMOX1

Chemical data

Structural Formula Sum: C22 H30 O4 S2 Si2 [ Help ]

Formula weight: 478.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 6.8197(3) Å [ Help ]

b: 12.1073(5) Å [ Help ]

c: 16.1123(7) Å [ Help ]

α: 92.3607(19) ° [ Help ]

β: 93.9781(19) ° [ Help ]

γ: 98.3425(19) ° [ Help ]

Volume: 1311.34(10) Å3 [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 9974 [ Help ]

Cell measurement temperature: 150 K [ Help ]

θ(max) for cell determination: 34.9 ° [ Help ]

θ(min) for cell determination: 3.1 ° [ Help ]

μ: 0.318 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.81 [ Help ]

Maximum transmission factor: 0.97 [ Help ]

Refinement details

Total nb. of reflections: 11485 [ Help ]

Nb. of observed reflections: 8331 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0350 [ Help ]

wR(obs): 0.0436 [ Help ]

R(all): 0.0512 [ Help ]

wR(all): 0.0443 [ Help ]

S(all): 2.15 [ Help ]

S(obs): 2.50 [ Help ]

Nb. of reflections: 11485 [ Help ]

Nb. of parameters: 271 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 120 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0013 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 0.44 e_Å-3 [ Help ]

Δρ(min): -0.39 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Si Si 0.21273(5) 0.10115(3) 0.383099(19) Uani 0.03221(10) 2 1 d . . .
S S 0.09772(3) 0.261886(18) 0.087388(15) Uani 0.01803(7) 2 1 d . . .
O1 O 0.03695(10) 0.29046(6) 0.00453(4) Uani 0.0281(2) 2 1 d . . .
O2 O -0.03105(11) 0.27970(6) 0.15188(5) Uani 0.0301(2) 2 1 d . . .
C1 C 0.42030(13) 0.42138(7) 0.05499(6) Uani 0.0179(3) 2 1 d . . .
C2 C 0.30773(14) 0.50002(7) 0.02378(6) Uani 0.0197(3) 2 1 d . . .
C3 C 0.61308(14) 0.42241(7) 0.03067(6) Uani 0.0200(3) 2 1 d . . .
C4 C 0.34126(14) 0.33876(7) 0.11406(6) Uani 0.0203(3) 2 1 d . . .
C5 C 0.44536(17) 0.31828(9) 0.18362(7) Uani 0.0317(3) 2 1 d . . .
C6 C 0.37894(18) 0.24393(10) 0.24546(7) Uani 0.0357(4) 2 1 d . . .
C7 C 0.32224(19) 0.18517(10) 0.30006(7) Uani 0.0381(4) 2 1 d . . .
C8 C 0.2319(2) -0.04684(10) 0.35776(9) Uani 0.0480(5) 2 1 d . . .
C9 C 0.3553(3) 0.15520(13) 0.48198(8) Uani 0.0586(6) 2 1 d . . .
C10 C -0.0514(2) 0.12119(13) 0.38208(9) Uani 0.0542(5) 2 1 d . . .
C11 C 0.13139(14) 0.12060(8) 0.08265(7) Uani 0.0237(3) 2 1 d . . .
Si' Si 0.14044(5) 0.56394(2) 0.354503(17) Uani 0.02587(9) 2 1 d . . .
S' S 0.69783(3) 0.830984(19) 0.194600(15) Uani 0.01936(7) 2 1 d . . .
O1' O 0.67601(12) 0.84820(7) 0.28160(5) Uani 0.0354(3) 2 1 d . . .
O2' O 0.86046(10) 0.89621(6) 0.15839(5) Uani 0.0307(2) 2 1 d . . .
C1' C 0.49096(12) 0.92932(7) 0.06724(6) Uani 0.0145(2) 2 1 d . . .
C2' C 0.59696(13) 1.03736(7) 0.07734(6) Uani 0.0159(2) 2 1 d . . .
C3' C 0.60477(12) 1.10686(7) 0.01088(6) Uani 0.0160(2) 2 1 d . . .
C4' C 0.47361(13) 0.85264(7) 0.13667(6) Uani 0.0158(2) 2 1 d . . .
C5' C 0.29722(14) 0.79691(8) 0.15367(6) Uani 0.0196(3) 2 1 d . . .
C6' C 0.25949(14) 0.71875(8) 0.21631(6) Uani 0.0210(3) 2 1 d . . .
C7' C 0.21260(15) 0.65324(8) 0.26845(6) Uani 0.0239(3) 2 1 d . . .
C8' C 0.0676(3) 0.65591(11) 0.43712(8) Uani 0.0625(6) 2 1 d . . .
C9' C -0.0732(2) 0.45820(10) 0.31548(8) Uani 0.0413(4) 2 1 d . . .
C10' C 0.3590(2) 0.49934(13) 0.39039(10) Uani 0.0619(6) 2 1 d . . .
C11' C 0.71327(15) 0.68927(8) 0.17262(7) Uani 0.0274(3) 2 1 d . . .
H2 H 0.17503 0.500515 0.039994 Uiso 0.0236 2 1 d . . .
H3 H 0.691979 0.368788 0.05186 Uiso 0.024 2 1 d . . .
H5 H 0.578317 0.357665 0.192817 Uiso 0.038 2 1 d . . .
H111 H 0.218118 0.108183 0.039861 Uiso 0.0284 2 1 d . . .
H112 H 0.189286 0.102084 0.135334 Uiso 0.0284 2 1 d . . .
H113 H 0.005155 0.074386 0.070168 Uiso 0.0284 2 1 d . . .
H2' H 0.66448 1.063553 0.130298 Uiso 0.0191 2 1 d . . .
H3' H 0.677173 1.181145 0.018639 Uiso 0.0192 2 1 d . . .
H5' H 0.183503 0.811471 0.119646 Uiso 0.0235 2 1 d . . .
H111' H 0.717696 0.676051 0.113671 Uiso 0.0329 2 1 d . . .
H112' H 0.831565 0.670526 0.200977 Uiso 0.0329 2 1 d . . .
H113' H 0.598979 0.643814 0.191213 Uiso 0.0329 2 1 d . . .
H81 H 0.179929 -0.091938 0.401125 Uiso 0.0576 2 1 d . . .
H82 H 0.156978 -0.07068 0.305862 Uiso 0.0576 2 1 d . . .
H83 H 0.36877 -0.054855 0.353113 Uiso 0.0576 2 1 d . . .
H101 H -0.114106 0.078675 0.424545 Uiso 0.0651 2 1 d . . .
H102 H -0.059452 0.198977 0.392527 Uiso 0.0651 2 1 d . . .
H103 H -0.117673 0.096294 0.328635 Uiso 0.0651 2 1 d . . .
H91 H 0.302317 0.114177 0.527176 Uiso 0.0703 2 1 d . . .
H92 H 0.492287 0.146523 0.478792 Uiso 0.0703 2 1 d . . .
H93 H 0.345111 0.232932 0.491257 Uiso 0.0703 2 1 d . . .
H81' H 0.013715 0.611465 0.480467 Uiso 0.075 2 1 d . . .
H82' H 0.182006 0.706625 0.45972 Uiso 0.075 2 1 d . . .
H83' H -0.03095 0.697607 0.414249 Uiso 0.075 2 1 d . . .
H91' H -0.115408 0.4123 0.360015 Uiso 0.0496 2 1 d . . .
H92' H -0.180751 0.495113 0.294855 Uiso 0.0496 2 1 d . . .
H93' H -0.034345 0.412303 0.271318 Uiso 0.0496 2 1 d . . .
H101' H 0.328104 0.456103 0.437656 Uiso 0.0742 2 1 d . . .
H102' H 0.392839 0.451549 0.346249 Uiso 0.0742 2 1 d . . .
H103' H 0.46938 0.556864 0.405874 Uiso 0.0742 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Si Si 0.0474(2) 0.02372(15) 0.02452(16) 0.00038(13) 0.00266(14) 0.00738(12)
S S 0.01440(10) 0.01724(10) 0.02198(12) -0.00026(8) 0.00287(9) 0.00215(8)
O1 O 0.0212(4) 0.0321(4) 0.0275(4) -0.0065(3) -0.0058(3) 0.0089(3)
O2 O 0.0268(4) 0.0286(4) 0.0365(4) 0.0048(3) 0.0138(3) -0.0012(3)
C1 C 0.0179(4) 0.0145(4) 0.0196(5) -0.0021(3) -0.0016(3) 0.0022(3)
C2 C 0.0149(4) 0.0173(4) 0.0264(5) 0.0007(3) 0.0021(4) 0.0017(4)
C3 C 0.0170(4) 0.0149(4) 0.0275(5) 0.0018(3) -0.0028(4) 0.0048(4)
C4 C 0.0200(4) 0.0172(4) 0.0215(5) -0.0037(3) -0.0004(4) 0.0030(3)
C5 C 0.0318(6) 0.0302(5) 0.0273(6) -0.0117(4) -0.0083(5) 0.0092(4)
C6 C 0.0398(7) 0.0344(6) 0.0272(6) -0.0098(5) -0.0109(5) 0.0102(5)
C7 C 0.0465(7) 0.0346(6) 0.0289(6) -0.0053(5) -0.0078(5) 0.0083(5)
C8 C 0.0614(9) 0.0314(6) 0.0534(9) 0.0095(6) 0.0109(7) 0.0069(6)
C9 C 0.0840(12) 0.0576(9) 0.0297(7) -0.0020(8) -0.0048(7) 0.0087(6)
C10 C 0.0599(10) 0.0463(8) 0.0582(10) 0.0099(7) 0.0142(8) -0.0004(7)
C11 C 0.0175(4) 0.0184(4) 0.0347(6) 0.0006(3) 0.0045(4) -0.0013(4)
Si' Si 0.03791(17) 0.02103(13) 0.01707(14) -0.00308(12) 0.00359(12) 0.00579(10)
S' S 0.01356(10) 0.02294(11) 0.02119(12) 0.00154(8) -0.00222(9) 0.00671(9)
O1' O 0.0328(4) 0.0513(5) 0.0204(4) 0.0055(4) -0.0067(3) -0.0013(3)
O2' O 0.0133(3) 0.0325(4) 0.0463(5) -0.0002(3) 0.0003(3) 0.0186(3)
C1' C 0.0098(4) 0.0165(4) 0.0182(4) 0.0029(3) 0.0027(3) 0.0052(3)
C2' C 0.0131(4) 0.0176(4) 0.0170(4) 0.0022(3) 0.0005(3) 0.0017(3)
C3' C 0.0117(4) 0.0151(4) 0.0212(5) 0.0010(3) 0.0018(3) 0.0030(3)
C4' C 0.0127(4) 0.0182(4) 0.0168(4) 0.0023(3) 0.0012(3) 0.0047(3)
C5' C 0.0144(4) 0.0238(4) 0.0211(5) 0.0021(3) 0.0014(3) 0.0086(4)
C6' C 0.0141(4) 0.0269(5) 0.0217(5) 0.0010(3) 0.0015(4) 0.0063(4)
C7' C 0.0206(5) 0.0272(5) 0.0236(5) 0.0009(4) 0.0028(4) 0.0061(4)
C8' C 0.1141(14) 0.0335(7) 0.0380(8) -0.0100(8) 0.0372(9) -0.0008(6)
C9' C 0.0487(8) 0.0344(6) 0.0361(7) -0.0131(5) 0.0096(6) 0.0031(5)
C10' C 0.0665(10) 0.0594(10) 0.0596(10) 0.0121(8) -0.0159(8) 0.0275(8)
C11' C 0.0214(5) 0.0264(5) 0.0365(6) 0.0081(4) 0.0021(4) 0.0104(4)

BSEMOX2

Chemical data

Structural Formula Sum: C22 H30 O4 S2 Si2 [ Help ]

Formula weight: 478.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 7.3096(2) Å [ Help ]

b: 11.3935(3) Å [ Help ]

c: 18.7425(6) Å [ Help ]

α: 73.167(2) ° [ Help ]

β: 105.319(2) ° [ Help ]

γ: 118.926(2) ° [ Help ]

Volume: 1293.21(7) Å3 [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 9931 [ Help ]

θ(min) for cell determination: 2.3 ° [ Help ]

θ(max) for cell determination: 29.9 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.323 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Maximum transmission factor: 0.97 [ Help ]

Minimum transmission factor: 0.81 [ Help ]

Refinement details

Total nb. of reflections: 7541 [ Help ]

Nb. of observed reflections: 5106 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0740 [ Help ]

wR(obs): 0.0911 [ Help ]

R(all): 0.1083 [ Help ]

wR(all): 0.0925 [ Help ]

S(all): 3.05 [ Help ]

S(obs): 3.68 [ Help ]

Nb. of reflections: 7541 [ Help ]

Nb. of parameters: 271 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 120 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0059 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 1.17 e_Å-3 [ Help ]

Δρ(min): -0.70 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S S 0.05875(11) 0.58519(9) 0.84239(5) Uani 0.0137(3) 2 1 d . . .
Si Si 0.34677(17) 1.07380(11) 0.63991(6) Uani 0.0231(5) 2 1 d . . .
O1 O -0.0402(3) 0.4555(2) 0.89127(13) Uani 0.0171(10) 2 1 d . . .
O2 O -0.0238(3) 0.6831(3) 0.82836(14) Uani 0.0206(11) 2 1 d . . .
C1 C 0.4163(4) 0.5774(3) 0.94119(17) Uani 0.0113(13) 2 1 d . . .
C2 C 0.6701(4) 0.4845(3) 0.99142(17) Uani 0.0128(13) 2 1 d . . .
C3 C 0.5868(4) 0.5601(3) 0.93318(18) Uani 0.0123(13) 2 1 d . . .
C4 C 0.3333(5) 0.6614(3) 0.87911(18) Uani 0.0134(14) 2 1 d . . .
C5 C 0.4597(5) 0.7892(3) 0.84719(18) Uani 0.0160(14) 2 1 d . . .
C6 C 0.4023(5) 0.8768(4) 0.7835(2) Uani 0.0187(15) 2 1 d . . .
C7 C 0.3701(6) 0.9539(4) 0.7281(2) Uani 0.0233(17) 2 1 d . . .
C8 C 0.2741(7) 0.9833(5) 0.5612(2) Uani 0.039(2) 2 1 d . . .
C9 C 0.6075(7) 1.2230(4) 0.6347(2) Uani 0.035(2) 2 1 d . . .
C10 C 0.1367(6) 1.1221(4) 0.6386(2) Uani 0.0286(18) 2 1 d . . .
C11 C 0.0579(5) 0.5521(4) 0.75641(18) Uani 0.0188(15) 2 1 d . . .
S' S 1.09914(12) 1.14700(9) 0.86315(5) Uani 0.0158(4) 2 1 d . . .
Si' Si 1.50574(15) 1.60457(11) 0.63339(6) Uani 0.0202(4) 2 1 d . . .
O1' O 1.0614(3) 1.2400(3) 0.79758(13) Uani 0.0231(12) 2 1 d . . .
O2' O 0.9548(3) 1.0041(3) 0.87028(15) Uani 0.0244(11) 2 1 d . . .
C1' C 1.4276(4) 1.0780(3) 0.93697(18) Uani 0.0126(14) 2 1 d . . .
C2' C 1.3188(5) 0.9351(3) 0.95048(18) Uani 0.0143(14) 2 1 d . . .
C3' C 1.3920(5) 0.8588(3) 1.01280(18) Uani 0.0139(14) 2 1 d . . .
C4' C 1.3610(4) 1.1657(3) 0.87148(18) Uani 0.0118(13) 2 1 d . . .
C5' C 1.4969(5) 1.2632(3) 0.82560(18) Uani 0.0154(14) 2 1 d . . .
C6' C 1.4746(5) 1.3676(4) 0.76498(19) Uani 0.0188(15) 2 1 d . . .
C7' C 1.4862(5) 1.4606(4) 0.7130(2) Uani 0.0210(16) 2 1 d . . .
C8' C 1.6173(6) 1.7619(4) 0.6715(2) Uani 0.033(2) 2 1 d . . .
C9' C 1.2360(6) 1.5639(5) 0.5788(2) Uani 0.033(2) 2 1 d . . .
C10' C 1.6873(6) 1.6204(5) 0.5738(2) Uani 0.032(2) 2 1 d . . .
C11' C 1.1138(5) 1.2016(4) 0.94391(19) Uani 0.0218(17) 2 1 d . . .
H2 H 0.788055 0.474287 0.985616 Uiso 0.0153 2 1 d . . .
H3 H 0.646088 0.600945 0.88705 Uiso 0.0147 2 1 d . . .
H5 H 0.605389 0.82566 0.869832 Uiso 0.0193 2 1 d . . .
H81 H 0.270082 1.044763 0.513949 Uiso 0.0472 2 1 d . . .
H82 H 0.377132 0.951948 0.564554 Uiso 0.0472 2 1 d . . .
H83 H 0.137507 0.906594 0.564396 Uiso 0.0472 2 1 d . . .
H91 H 0.604537 1.283444 0.587005 Uiso 0.0418 2 1 d . . .
H92 H 0.640576 1.27022 0.674662 Uiso 0.0418 2 1 d . . .
H93 H 0.713139 1.192893 0.639684 Uiso 0.0418 2 1 d . . .
H101 H 0.105561 1.169144 0.58903 Uiso 0.0343 2 1 d . . .
H102 H 0.011481 1.041179 0.652106 Uiso 0.0343 2 1 d . . .
H103 H 0.184341 1.180776 0.674151 Uiso 0.0343 2 1 d . . .
H111 H 0.120822 0.491063 0.765705 Uiso 0.0226 2 1 d . . .
H112 H -0.084951 0.510848 0.731709 Uiso 0.0226 2 1 d . . .
H113 H 0.137461 0.636208 0.724813 Uiso 0.0226 2 1 d . . .
H2' H 1.1942 0.889906 0.916885 Uiso 0.0172 2 1 d . . .
H3' H 1.317263 0.760925 1.021542 Uiso 0.0166 2 1 d . . .
H5' H 1.63238 1.262986 0.83506 Uiso 0.0185 2 1 d . . .
H81' H 1.64584 1.839397 0.630763 Uiso 0.0397 2 1 d . . .
H82' H 1.517826 1.756454 0.698495 Uiso 0.0397 2 1 d . . .
H83' H 1.746211 1.77159 0.705004 Uiso 0.0397 2 1 d . . .
H91' H 1.239708 1.640788 0.539683 Uiso 0.0392 2 1 d . . .
H92' H 1.189144 1.485903 0.556756 Uiso 0.0392 2 1 d . . .
H93' H 1.140157 1.544048 0.611915 Uiso 0.0392 2 1 d . . .
H101' H 1.674858 1.679182 0.526259 Uiso 0.0387 2 1 d . . .
H102' H 1.830199 1.658436 0.598964 Uiso 0.0387 2 1 d . . .
H103' H 1.65023 1.531745 0.565552 Uiso 0.0387 2 1 d . . .
H111' H 1.13093 1.137093 0.988028 Uiso 0.0261 2 1 d . . .
H112' H 1.232391 1.289552 0.946012 Uiso 0.0261 2 1 d . . .
H113' H 0.986229 1.207961 0.941841 Uiso 0.0261 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S S 0.0086(3) 0.0072(4) 0.0247(4) 0.0029(3) 0.0040(3) -0.0019(3)
Si Si 0.0300(5) 0.0123(6) 0.0257(5) 0.0111(4) 0.0040(4) 0.0013(4)
O1 O 0.0088(10) 0.0088(14) 0.0300(13) 0.0010(9) 0.0074(9) 0.0002(10)
O2 O 0.0098(10) 0.0112(14) 0.0443(15) 0.0079(10) 0.0049(10) -0.0034(11)
C1 C 0.0078(12) 0.0024(17) 0.0221(16) 0.0007(11) 0.0020(12) -0.0030(12)
C2 C 0.0055(12) 0.0074(18) 0.0254(17) 0.0005(11) 0.0062(12) -0.0039(13)
C3 C 0.0106(13) 0.0046(17) 0.0207(16) 0.0012(12) 0.0057(12) -0.0020(13)
C4 C 0.0136(14) 0.0080(18) 0.0219(17) 0.0060(13) 0.0044(12) -0.0037(13)
C5 C 0.0147(14) 0.0078(19) 0.0223(17) 0.0024(13) 0.0025(13) -0.0031(13)
C6 C 0.0152(15) 0.0092(19) 0.0278(19) 0.0012(13) 0.0055(13) -0.0035(14)
C7 C 0.0252(18) 0.016(2) 0.0271(19) 0.0077(15) 0.0035(15) -0.0039(16)
C8 C 0.058(3) 0.034(3) 0.031(2) 0.028(2) -0.004(2) -0.008(2)
C9 C 0.042(2) 0.023(3) 0.038(2) 0.0170(19) 0.0097(19) 0.0056(18)
C10 C 0.0240(18) 0.017(2) 0.039(2) 0.0080(16) 0.0028(16) -0.0019(17)
C11 C 0.0141(15) 0.016(2) 0.0253(18) 0.0049(14) 0.0030(13) -0.0056(15)
S' S 0.0087(3) 0.0083(5) 0.0290(5) 0.0037(3) 0.0036(3) -0.0010(3)
Si' Si 0.0202(5) 0.0150(6) 0.0253(5) 0.0099(4) 0.0057(4) 0.0023(4)
O1' O 0.0144(11) 0.0189(16) 0.0333(14) 0.0096(10) 0.0035(10) 0.0031(11)
O2' O 0.0084(10) 0.0076(14) 0.0500(17) -0.0015(9) 0.0042(10) -0.0048(11)
C1' C 0.0085(13) 0.0088(18) 0.0231(17) 0.0049(12) 0.0060(12) -0.0013(13)
C2' C 0.0121(14) 0.0082(18) 0.0236(17) 0.0041(12) 0.0037(12) -0.0042(13)
C3' C 0.0120(14) 0.0038(18) 0.0273(18) 0.0031(12) 0.0057(13) -0.0034(13)
C4' C 0.0060(12) 0.0029(17) 0.0245(17) -0.0011(11) 0.0047(12) -0.0032(13)
C5' C 0.0076(13) 0.0083(19) 0.0273(18) 0.0008(12) 0.0042(12) -0.0027(14)
C6' C 0.0174(15) 0.015(2) 0.0237(18) 0.0063(14) 0.0047(13) -0.0029(15)
C7' C 0.0206(16) 0.015(2) 0.0262(19) 0.0064(15) 0.0050(14) -0.0033(15)
C8' C 0.035(2) 0.016(2) 0.043(3) 0.0102(18) 0.0093(19) 0.0006(18)
C9' C 0.0269(19) 0.039(3) 0.034(2) 0.0172(19) 0.0058(17) -0.0029(19)
C10' C 0.029(2) 0.033(3) 0.037(2) 0.0188(19) 0.0155(18) 0.0093(19)
C11' C 0.0203(16) 0.017(2) 0.034(2) 0.0107(15) 0.0090(15) -0.0044(16)

BSEMOX3

Chemical data

Structural Formula Sum: C22 H30 O4 S2 Si2 [ Help ]

Formula weight: 478.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 5.7300(3) Å [ Help ]

b: 10.2961(5) Å [ Help ]

c: 10.9801(6) Å [ Help ]

α: 85.9433(17) ° [ Help ]

β: 79.7181(16) ° [ Help ]

γ: 80.1150(15) ° [ Help ]

Volume: 627.39(6) Å3 [ Help ]

Z: 1 [ Help ]

Cell determination reflection Nb.: 8294 [ Help ]

θ(min) for cell determination: 3.8 ° [ Help ]

θ(max) for cell determination: 25.5 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.332 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.89 [ Help ]

Maximum transmission factor: 0.98 [ Help ]

Refinement details

Total nb. of reflections: 2909 [ Help ]

Nb. of observed reflections: 2371 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0300 [ Help ]

wR(obs): 0.0386 [ Help ]

R(all): 0.0417 [ Help ]

wR(all): 0.0393 [ Help ]

S(all): 2.19 [ Help ]

S(obs): 2.39 [ Help ]

Nb. of reflections: 2909 [ Help ]

Nb. of parameters: 136 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 60 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0154 [ Help ]

Δ/σ(mean): 0.0021 [ Help ]

Δρ(max): 0.31 e_Å-3 [ Help ]

Δρ(min): -0.26 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Si1 Si -0.53335(7) 0.61622(4) 0.26340(4) Uani 0.01652(14) 2 1 d . . .
S1 S 0.00389(7) 0.10973(3) 0.30445(4) Uani 0.01720(12) 2 1 d . . .
O1 O 0.0623(2) -0.03183(10) 0.30608(11) Uani 0.0327(4) 2 1 d . . .
O2 O -0.24475(19) 0.16738(12) 0.33388(11) Uani 0.0309(4) 2 1 d . . .
C1 C 0.3167(2) 0.07921(13) 0.07667(13) Uani 0.0133(4) 2 1 d . . .
C2 C 0.5302(2) 0.02428(13) 0.11879(14) Uani 0.0165(5) 2 1 d . . .
C3 C 0.2893(3) 0.05341(13) -0.04189(13) Uani 0.0161(4) 2 1 d . . .
C4 C 0.1243(2) 0.16934(13) 0.15372(13) Uani 0.0148(4) 2 1 d . . .
C5 C 0.0409(3) 0.29002(14) 0.10936(15) Uani 0.0208(5) 2 1 d . . .
C6 C -0.1427(3) 0.39013(15) 0.16678(15) Uani 0.0234(5) 2 1 d . . .
C7 C -0.2910(3) 0.48169(15) 0.20419(16) Uani 0.0256(5) 2 1 d . . .
C8 C -0.7504(3) 0.54336(18) 0.38231(19) Uani 0.0375(7) 2 1 d . . .
C9 C -0.3979(3) 0.73712(15) 0.33371(16) Uani 0.0277(6) 2 1 d . . .
C10 C -0.6838(3) 0.68750(15) 0.13195(16) Uani 0.0266(6) 2 1 d . . .
C11 C 0.1590(3) 0.17006(18) 0.40562(15) Uani 0.0290(6) 2 1 d . . .
H81 H -0.85684 0.612453 0.427929 Uiso 0.045 2 1 d . . .
H82 H -0.841896 0.494259 0.342845 Uiso 0.045 2 1 d . . .
H83 H -0.665055 0.485508 0.437918 Uiso 0.045 2 1 d . . .
H91 H -0.5212 0.807923 0.365168 Uiso 0.0332 2 1 d . . .
H92 H -0.321634 0.694388 0.400299 Uiso 0.0332 2 1 d . . .
H93 H -0.280639 0.771715 0.272118 Uiso 0.0332 2 1 d . . .
H101 H -0.807579 0.759634 0.15968 Uiso 0.0319 2 1 d . . .
H102 H -0.567884 0.718767 0.067262 Uiso 0.0319 2 1 d . . .
H103 H -0.753644 0.620997 0.100878 Uiso 0.0319 2 1 d . . .
H111 H 0.327147 0.135155 0.385869 Uiso 0.0348 2 1 d . . .
H112 H 0.136853 0.264631 0.397352 Uiso 0.0348 2 1 d . . .
H113 H 0.098422 0.143559 0.489252 Uiso 0.0348 2 1 d . . .
H2 H 0.551711 0.040378 0.200823 Uiso 0.0198 2 1 d . . .
H3 H 0.142736 0.09003 -0.071188 Uiso 0.0193 2 1 d . . .
H5 H 0.115514 0.312503 0.026929 Uiso 0.025 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Si1 Si 0.0148(2) 0.0146(2) 0.0183(2) 0.00228(15) -0.00179(17) -0.00127(16)
S1 S 0.0150(2) 0.01967(19) 0.0162(2) -0.00398(14) 0.00180(15) -0.00414(14)
O1 O 0.0459(8) 0.0183(6) 0.0282(7) -0.0075(5) 0.0119(6) -0.0026(5)
O2 O 0.0139(6) 0.0483(7) 0.0265(7) -0.0003(5) 0.0043(5) -0.0060(5)
C1 C 0.0118(7) 0.0119(6) 0.0146(8) -0.0009(5) 0.0009(6) 0.0006(5)
C2 C 0.0155(7) 0.0203(7) 0.0130(8) -0.0007(6) -0.0018(6) -0.0024(6)
C3 C 0.0121(7) 0.0176(7) 0.0173(8) 0.0011(5) -0.0029(6) 0.0008(6)
C4 C 0.0114(7) 0.0189(7) 0.0134(7) -0.0011(5) -0.0007(6) -0.0038(6)
C5 C 0.0187(8) 0.0231(8) 0.0179(8) 0.0048(6) -0.0025(7) -0.0041(6)
C6 C 0.0231(8) 0.0231(8) 0.0220(9) 0.0045(6) -0.0058(7) -0.0025(6)
C7 C 0.0245(9) 0.0252(8) 0.0260(9) 0.0034(7) -0.0078(7) -0.0039(7)
C8 C 0.0315(10) 0.0414(10) 0.0380(12) -0.0099(8) -0.0014(8) 0.0074(8)
C9 C 0.0323(10) 0.0224(8) 0.0304(10) -0.0037(7) -0.0122(8) 0.0008(7)
C10 C 0.0255(9) 0.0256(8) 0.0294(10) -0.0006(7) -0.0104(7) 0.0008(7)
C11 C 0.0290(9) 0.0445(10) 0.0162(9) -0.0151(8) -0.0012(7) -0.0040(7)

DSEM1

Chemical data

Structural Formula Sum: C22 H32 O2 S3 Si2 [ Help ]

Formula weight: 480.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 1 2/c 1 [ Help ]

Space group name (Hall): -C 2yc [ Help ]

Space group nb.: 15 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

a: 34.344(2) Å [ Help ]

b: 8.1665(5) Å [ Help ]

c: 20.0791(12) Å [ Help ]

α: 90 ° [ Help ]

β: 100.532(2) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 5536.7(6) Å3 [ Help ]

Z: 8 [ Help ]

Cell determination reflection Nb.: 9911 [ Help ]

θ(min) for cell determination: 2.4 ° [ Help ]

θ(max) for cell determination: 27.5 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.369 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.74 [ Help ]

Maximum transmission factor: 0.99 [ Help ]

Refinement details

Total nb. of reflections: 6397 [ Help ]

Nb. of observed reflections: 4903 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0489 [ Help ]

wR(obs): 0.0580 [ Help ]

R(all): 0.0691 [ Help ]

wR(all): 0.0588 [ Help ]

S(all): 3.02 [ Help ]

S(obs): 3.43 [ Help ]

Nb. of reflections: 6397 [ Help ]

Nb. of parameters: 262 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 128 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0303 [ Help ]

Δ/σ(mean): 0.0010 [ Help ]

Δρ(max): 0.87 e_Å-3 [ Help ]

Δρ(min): -0.75 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S1 S 0.762685(15) -0.33644(6) 0.15507(3) Uani 0.02279(16) 8 1 d . . .
S2 S 0.847992(18) -0.37717(8) 0.11586(3) Uani 0.0353(2) 8 1 d . . .
S3 S 0.700129(18) -0.47388(6) 0.23712(3) Uani 0.02868(18) 8 1 d . . .
Si1 Si 0.93168(2) -0.24524(14) -0.06764(4) Uani 0.0623(4) 8 1 d . . .
Si2 Si 0.576085(19) -0.28110(10) 0.35009(3) Uani 0.0365(2) 8 1 d . . .
O1 O 0.75965(4) 0.06737(17) 0.05109(7) Uani 0.0245(5) 8 1 d . . .
O2 O 0.69334(4) 0.04163(17) 0.12397(7) Uani 0.0230(5) 8 1 d . . .
C1 C 0.77861(6) -0.1981(2) 0.09999(10) Uani 0.0208(6) 8 1 d . . .
C2 C 0.75376(6) -0.0650(2) 0.08999(9) Uani 0.0192(6) 8 1 d . . .
C3 C 0.72162(6) -0.0764(2) 0.12477(10) Uani 0.0189(6) 8 1 d . . .
C4 C 0.72227(6) -0.2160(2) 0.16354(10) Uani 0.0190(6) 8 1 d . . .
C5 C 0.81443(6) -0.2305(3) 0.07343(10) Uani 0.0232(6) 8 1 d . . .
C6 C 0.82130(6) -0.1636(3) 0.01512(11) Uani 0.0304(7) 8 1 d . . .
C7 C 0.85643(7) -0.1883(3) -0.01190(12) Uani 0.0388(9) 8 1 d . . .
C8 C 0.88601(8) -0.2089(4) -0.03517(13) Uani 0.0498(10) 8 1 d . . .
C9 C 0.69553(6) -0.2693(2) 0.20742(10) Uani 0.0206(6) 8 1 d . . .
C10 C 0.66931(6) -0.1683(3) 0.22935(11) Uani 0.0271(7) 8 1 d . . .
C11 C 0.64076(6) -0.2167(3) 0.26906(11) Uani 0.0291(7) 8 1 d . . .
C12 C 0.61537(7) -0.2474(3) 0.30132(12) Uani 0.0334(8) 8 1 d . . .
C13 C 0.92858(8) -0.4492(5) -0.10887(16) Uani 0.0694(13) 8 1 d . . .
C14 C 0.97377(9) -0.2385(6) 0.00601(18) Uani 0.113(2) 8 1 d . . .
C15 C 0.93686(10) -0.0800(5) -0.12833(17) Uani 0.0798(15) 8 1 d . . .
C16 C 0.55161(11) -0.4795(5) 0.3267(2) Uani 0.109(2) 8 1 d . . .
C17 C 0.59717(11) -0.2798(5) 0.44071(15) Uani 0.0865(16) 8 1 d . . .
C18 C 0.54202(12) -0.1076(6) 0.3313(3) Uani 0.141(3) 8 1 d . . .
C19 C 0.86345(7) -0.2835(3) 0.19798(12) Uani 0.0383(8) 8 1 d . . .
C20 C 0.67977(9) -0.5825(3) 0.16113(13) Uani 0.0438(9) 8 1 d . . .
C21 C 0.77523(7) 0.2073(3) 0.09102(11) Uani 0.0314(7) 8 1 d . . .
C22 C 0.67373(7) 0.0962(3) 0.05813(11) Uani 0.0364(8) 8 1 d . . .
H6 H 0.80111 -0.094723 -0.009835 Uiso 0.0365 8 1 d . . .
H10 H 0.66994 -0.054804 0.217203 Uiso 0.0326 8 1 d . . .
H131 H 0.95267 -0.470648 -0.125182 Uiso 0.0833 8 1 d . . .
H132 H 0.924798 -0.531753 -0.076613 Uiso 0.0833 8 1 d . . .
H133 H 0.906657 -0.450798 -0.146167 Uiso 0.0833 8 1 d . . .
H141 H 0.998379 -0.246254 -0.010028 Uiso 0.1353 8 1 d . . .
H142 H 0.972955 -0.137344 0.030044 Uiso 0.1353 8 1 d . . .
H143 H 0.971574 -0.328613 0.035831 Uiso 0.1353 8 1 d . . .
H151 H 0.961386 -0.093158 -0.144236 Uiso 0.0958 8 1 d . . .
H152 H 0.915203 -0.085166 -0.166012 Uiso 0.0958 8 1 d . . .
H153 H 0.936668 0.024229 -0.106262 Uiso 0.0958 8 1 d . . .
H161 H 0.527972 -0.486943 0.345649 Uiso 0.1314 8 1 d . . .
H162 H 0.54488 -0.487632 0.278223 Uiso 0.1314 8 1 d . . .
H163 H 0.569264 -0.566984 0.343922 Uiso 0.1314 8 1 d . . .
H171 H 0.577799 -0.3191 0.465791 Uiso 0.1038 8 1 d . . .
H172 H 0.620051 -0.349537 0.449095 Uiso 0.1038 8 1 d . . .
H173 H 0.604711 -0.170179 0.454735 Uiso 0.1038 8 1 d . . .
H181 H 0.524557 -0.104784 0.363546 Uiso 0.1688 8 1 d . . .
H182 H 0.556903 -0.007503 0.334015 Uiso 0.1688 8 1 d . . .
H183 H 0.526759 -0.119462 0.286476 Uiso 0.1688 8 1 d . . .
H191 H 0.885998 -0.341055 0.222371 Uiso 0.0459 8 1 d . . .
H192 H 0.870413 -0.171204 0.192268 Uiso 0.0459 8 1 d . . .
H193 H 0.842154 -0.288535 0.222935 Uiso 0.0459 8 1 d . . .
H201 H 0.682899 -0.698138 0.168924 Uiso 0.0526 8 1 d . . .
H202 H 0.652125 -0.55696 0.148318 Uiso 0.0526 8 1 d . . .
H203 H 0.69337 -0.550594 0.125458 Uiso 0.0526 8 1 d . . .
H211 H 0.775242 0.300712 0.061981 Uiso 0.0377 8 1 d . . .
H212 H 0.758994 0.229827 0.124117 Uiso 0.0377 8 1 d . . .
H213 H 0.801812 0.184658 0.113548 Uiso 0.0377 8 1 d . . .
H221 H 0.650937 0.160286 0.062714 Uiso 0.0437 8 1 d . . .
H222 H 0.691634 0.161728 0.037863 Uiso 0.0437 8 1 d . . .
H223 H 0.66555 0.002922 0.029926 Uiso 0.0437 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S1 S 0.0233(3) 0.0181(3) 0.0288(3) 0.0029(2) 0.0096(2) 0.0019(2)
S2 S 0.0358(3) 0.0429(4) 0.0284(3) 0.0181(3) 0.0084(3) -0.0026(3)
S3 S 0.0403(3) 0.0202(3) 0.0270(3) -0.0011(2) 0.0098(2) 0.0029(2)
Si1 Si 0.0251(4) 0.1274(9) 0.0379(4) -0.0045(4) 0.0155(3) -0.0179(5)
Si2 Si 0.0225(3) 0.0631(5) 0.0256(3) -0.0034(3) 0.0087(3) 0.0024(3)
O1 O 0.0343(9) 0.0214(8) 0.0185(7) -0.0011(6) 0.0065(6) 0.0015(6)
O2 O 0.0272(8) 0.0221(7) 0.0199(7) 0.0080(6) 0.0050(6) 0.0005(6)
C1 C 0.0236(11) 0.0210(10) 0.0188(10) -0.0023(8) 0.0065(8) -0.0018(8)
C2 C 0.0230(10) 0.0187(10) 0.0158(9) -0.0017(8) 0.0036(8) -0.0008(7)
C3 C 0.0209(10) 0.0167(10) 0.0187(10) 0.0028(8) 0.0029(8) -0.0040(7)
C4 C 0.0198(10) 0.0157(9) 0.0219(10) 0.0013(8) 0.0053(8) -0.0023(8)
C5 C 0.0215(10) 0.0260(11) 0.0222(10) 0.0021(8) 0.0048(8) -0.0048(8)
C6 C 0.0233(11) 0.0416(14) 0.0277(12) 0.0035(10) 0.0085(9) 0.0025(10)
C7 C 0.0333(13) 0.0565(17) 0.0287(12) 0.0014(12) 0.0114(11) 0.0018(11)
C8 C 0.0328(14) 0.087(2) 0.0324(14) 0.0036(14) 0.0133(12) 0.0011(14)
C9 C 0.0219(10) 0.0182(10) 0.0220(10) -0.0037(8) 0.0044(8) -0.0019(8)
C10 C 0.0263(11) 0.0240(11) 0.0334(12) -0.0017(9) 0.0113(10) -0.0004(9)
C11 C 0.0233(11) 0.0330(12) 0.0316(12) -0.0022(9) 0.0064(10) -0.0033(10)
C12 C 0.0257(12) 0.0442(14) 0.0315(12) -0.0034(10) 0.0083(10) -0.0037(10)
C13 C 0.0343(16) 0.121(3) 0.056(2) 0.0095(18) 0.0157(15) -0.010(2)
C14 C 0.0346(18) 0.230(6) 0.070(3) 0.016(3) -0.0005(18) -0.052(3)
C15 C 0.063(2) 0.120(3) 0.068(2) -0.037(2) 0.0413(19) -0.026(2)
C16 C 0.092(3) 0.161(4) 0.095(3) -0.092(3) 0.070(3) -0.069(3)
C17 C 0.082(3) 0.142(4) 0.0323(16) -0.064(2) 0.0018(16) 0.014(2)
C18 C 0.072(3) 0.183(5) 0.194(5) 0.073(3) 0.094(3) 0.114(4)
C19 C 0.0388(14) 0.0396(14) 0.0339(13) -0.0006(11) -0.0002(11) -0.0007(11)
C20 C 0.0666(19) 0.0259(13) 0.0400(15) -0.0086(13) 0.0129(13) -0.0067(11)
C21 C 0.0432(14) 0.0250(12) 0.0254(11) -0.0099(10) 0.0047(10) 0.0032(9)
C22 C 0.0367(14) 0.0426(14) 0.0267(12) 0.0163(11) -0.0026(10) -0.0031(11)

DSEM2

Chemical data

Structural Formula Sum: C22 H32 O2 S3 Si2 [ Help ]

Formula weight: 480.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): P c c n [ Help ]

Space group name (Hall): -P -2xac;-2ybc;-2zab [ Help ]

Space group nb.: 56 [ Help ]

Symmetry operations of the space group: [ 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
5 -x,-y,-z
6 x+1/2,y+1/2,-z
7 x,-y+1/2,z+1/2
8 -x+1/2,y,z+1/2

a: 33.630(10) Å [ Help ]

b: 8.271(2) Å [ Help ]

c: 19.717(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 5484(3) Å3 [ Help ]

Z: 8 [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.373 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.80 [ Help ]

Maximum transmission factor: 1.00 [ Help ]

Refinement details

Total nb. of reflections: 4671 [ Help ]

Nb. of observed reflections: 3185 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0869 [ Help ]

wR(obs): 0.0816 [ Help ]

R(all): 0.1288 [ Help ]

wR(all): 0.0848 [ Help ]

S(all): 3.22 [ Help ]

S(obs): 3.80 [ Help ]

Nb. of reflections: 4671 [ Help ]

Nb. of parameters: 262 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 128 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0333 [ Help ]

Δ/σ(mean): 0.0024 [ Help ]

Δρ(max): 0.75 e_Å-3 [ Help ]

Δρ(min): -0.74 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S1 S 0.48577(4) 0.09321(15) 0.14925(7) Uani 0.0273(5) 8 1 d . . .
S2 S 0.39846(4) 0.12563(17) 0.08590(7) Uani 0.0339(5) 8 1 d . . .
S3 S 0.54950(4) 0.23657(16) 0.24996(7) Uani 0.0324(5) 8 1 d . . .
Si1 Si 0.31451(5) -0.0096(2) -0.12916(9) Uani 0.0483(7) 8 1 d . . .
Si2 Si 0.67503(5) 0.05745(19) 0.40475(8) Uani 0.0338(6) 8 1 d . . .
O1 O 0.48893(10) -0.3104(4) 0.04701(16) Uani 0.0250(12) 8 1 d . . .
O2 O 0.55614(10) -0.2785(4) 0.14069(17) Uani 0.0252(12) 8 1 d . . .
C1 C 0.46915(15) -0.0466(6) 0.0899(2) Uani 0.0244(18) 8 1 d . . .
C2 C 0.49443(15) -0.1789(6) 0.0886(3) Uani 0.0231(19) 8 1 d . . .
C3 C 0.52739(15) -0.1644(6) 0.1323(3) Uani 0.0210(19) 8 1 d . . .
C4 C 0.52700(14) -0.0247(6) 0.1699(3) Uani 0.0211(18) 8 1 d . . .
C5 C 0.43223(15) -0.0187(6) 0.0531(3) Uani 0.0226(18) 8 1 d . . .
C6 C 0.42494(15) -0.0889(6) -0.0068(3) Uani 0.029(2) 8 1 d . . .
C7 C 0.38874(18) -0.0660(6) -0.0455(3) Uani 0.033(2) 8 1 d . . .
C8 C 0.35965(17) -0.0468(7) -0.0796(3) Uani 0.041(2) 8 1 d . . .
C9 C 0.55396(15) 0.0329(6) 0.2232(3) Uani 0.0253(18) 8 1 d . . .
C10 C 0.58022(15) -0.0638(6) 0.2547(2) Uani 0.0252(18) 8 1 d . . .
C11 C 0.60874(17) -0.0138(6) 0.3044(3) Uani 0.028(2) 8 1 d . . .
C12 C 0.63440(17) 0.0188(6) 0.3452(3) Uani 0.030(2) 8 1 d . . .
C13 C 0.31924(16) 0.1882(8) -0.1722(3) Uani 0.057(3) 8 1 d . . .
C14 C 0.27160(19) -0.0042(10) -0.0700(3) Uani 0.081(3) 8 1 d . . .
C15 C 0.3085(2) -0.1777(9) -0.1915(3) Uani 0.071(3) 8 1 d . . .
C16 C 0.69045(17) 0.2734(6) 0.4004(3) Uani 0.043(2) 8 1 d . . .
C17 C 0.6576(2) 0.0090(7) 0.4913(3) Uani 0.057(3) 8 1 d . . .
C18 C 0.71605(17) -0.0785(7) 0.3798(3) Uani 0.053(2) 8 1 d . . .
C19 C 0.38635(16) 0.0445(6) 0.1687(3) Uani 0.037(2) 8 1 d . . .
C20 C 0.56987(18) 0.3393(6) 0.1773(3) Uani 0.041(2) 8 1 d . . .
C21 C 0.47467(16) -0.4503(6) 0.0834(3) Uani 0.036(2) 8 1 d . . .
C22 C 0.57674(17) -0.3269(6) 0.0804(3) Uani 0.038(2) 8 1 d . . .
H6 H 0.444962 -0.158871 -0.025243 Uiso 0.0352 8 1 d . . .
H131 H 0.29571 0.208815 -0.19842 Uiso 0.0687 8 1 d . . .
H132 H 0.322489 0.271836 -0.138951 Uiso 0.0687 8 1 d . . .
H133 H 0.341961 0.186495 -0.201697 Uiso 0.0687 8 1 d . . .
H141 H 0.268806 -0.10753 -0.048402 Uiso 0.0977 8 1 d . . .
H142 H 0.275989 0.077494 -0.036251 Uiso 0.0977 8 1 d . . .
H143 H 0.247792 0.020379 -0.094857 Uiso 0.0977 8 1 d . . .
H151 H 0.309192 -0.279434 -0.168071 Uiso 0.0856 8 1 d . . .
H152 H 0.283513 -0.166428 -0.214506 Uiso 0.0856 8 1 d . . .
H153 H 0.329762 -0.173744 -0.223974 Uiso 0.0856 8 1 d . . .
H161 H 0.695035 0.302993 0.35394 Uiso 0.0514 8 1 d . . .
H162 H 0.669803 0.340267 0.418941 Uiso 0.0514 8 1 d . . .
H163 H 0.714449 0.28839 0.425965 Uiso 0.0514 8 1 d . . .
H171 H 0.651302 -0.103932 0.494065 Uiso 0.0684 8 1 d . . .
H172 H 0.678226 0.034117 0.523378 Uiso 0.0684 8 1 d . . .
H173 H 0.634383 0.0718 0.501474 Uiso 0.0684 8 1 d . . .
H181 H 0.707294 -0.188755 0.382646 Uiso 0.0635 8 1 d . . .
H182 H 0.723928 -0.054939 0.334007 Uiso 0.0635 8 1 d . . .
H183 H 0.738255 -0.062471 0.409602 Uiso 0.0635 8 1 d . . .
H191 H 0.361686 0.089953 0.184054 Uiso 0.0448 8 1 d . . .
H192 H 0.383856 -0.07095 0.165723 Uiso 0.0448 8 1 d . . .
H193 H 0.407105 0.071353 0.200161 Uiso 0.0448 8 1 d . . .
H201 H 0.567032 0.453949 0.183172 Uiso 0.0497 8 1 d . . .
H202 H 0.597534 0.312722 0.172904 Uiso 0.0497 8 1 d . . .
H203 H 0.5559 0.305982 0.137253 Uiso 0.0497 8 1 d . . .
H211 H 0.477335 -0.544569 0.055337 Uiso 0.043 8 1 d . . .
H212 H 0.490003 -0.464345 0.124056 Uiso 0.043 8 1 d . . .
H213 H 0.447206 -0.435164 0.095017 Uiso 0.043 8 1 d . . .
H221 H 0.597893 -0.399644 0.092121 Uiso 0.0456 8 1 d . . .
H222 H 0.558545 -0.380215 0.050274 Uiso 0.0456 8 1 d . . .
H223 H 0.587583 -0.233208 0.058386 Uiso 0.0456 8 1 d . . .
H10 H 0.579831 -0.17635 0.242934 Uiso 0.0302 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S1 S 0.0298(8) 0.0185(8) 0.0336(9) 0.0032(7) -0.0037(7) -0.0017(7)
S2 S 0.0384(9) 0.0304(9) 0.0330(10) 0.0111(7) -0.0003(8) 0.0023(8)
S3 S 0.0471(9) 0.0185(8) 0.0317(9) 0.0002(7) 0.0002(8) -0.0018(7)
Si1 Si 0.0301(10) 0.0838(14) 0.0309(11) 0.0011(10) -0.0020(8) 0.0117(11)
Si2 Si 0.0290(9) 0.0364(10) 0.0359(11) -0.0023(8) -0.0040(8) -0.0022(8)
O1 O 0.041(2) 0.017(2) 0.017(2) 0.0019(18) -0.0016(18) -0.0042(19)
O2 O 0.033(2) 0.016(2) 0.027(2) 0.0061(17) 0.0010(18) -0.0045(17)
C1 C 0.030(3) 0.026(3) 0.017(3) 0.001(3) 0.000(3) 0.000(3)
C2 C 0.030(3) 0.022(3) 0.018(3) -0.002(3) -0.001(3) -0.004(3)
C3 C 0.030(3) 0.012(3) 0.022(3) 0.002(3) 0.003(3) 0.000(3)
C4 C 0.023(3) 0.019(3) 0.021(3) 0.002(2) -0.001(2) 0.002(3)
C5 C 0.032(3) 0.016(3) 0.020(3) 0.004(3) 0.001(3) -0.007(3)
C6 C 0.030(3) 0.031(3) 0.027(4) 0.007(3) -0.002(3) 0.005(3)
C7 C 0.044(4) 0.034(4) 0.020(4) 0.003(3) 0.002(3) -0.006(3)
C8 C 0.029(4) 0.055(4) 0.039(4) 0.005(3) -0.003(3) -0.003(3)
C9 C 0.030(3) 0.019(3) 0.027(3) 0.001(3) -0.001(3) -0.001(3)
C10 C 0.036(3) 0.022(3) 0.018(3) -0.002(3) -0.002(3) -0.006(3)
C11 C 0.036(4) 0.021(3) 0.026(4) -0.002(3) 0.003(3) -0.003(3)
C12 C 0.033(3) 0.027(3) 0.031(4) -0.001(3) 0.000(3) 0.002(3)
C13 C 0.036(4) 0.089(5) 0.047(5) 0.017(4) -0.001(3) -0.001(4)
C14 C 0.044(4) 0.145(8) 0.056(5) 0.012(5) 0.009(4) 0.017(5)
C15 C 0.058(5) 0.101(6) 0.054(5) -0.027(5) -0.015(4) 0.011(4)
C16 C 0.033(4) 0.052(4) 0.043(4) -0.007(3) -0.004(3) 0.002(3)
C17 C 0.059(5) 0.059(4) 0.054(4) -0.019(4) -0.018(4) 0.003(4)
C18 C 0.047(4) 0.051(4) 0.061(5) 0.013(4) -0.014(4) -0.011(4)
C19 C 0.040(4) 0.035(4) 0.037(4) 0.002(3) 0.001(3) -0.006(3)
C20 C 0.059(4) 0.029(3) 0.036(4) -0.002(3) -0.003(3) -0.001(3)
C21 C 0.039(4) 0.039(4) 0.029(4) -0.012(3) 0.006(3) -0.011(3)
C22 C 0.039(4) 0.037(4) 0.038(4) 0.011(3) 0.006(3) 0.001(3)

ESEM

Chemical data

Structural Formula Sum: C22 H30 O2 S3 Si2 [ Help ]

Formula weight: 478.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/c(0β0)s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,x2,-x3+1/2,x4+1/2
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3+1/2,-x4+1/2
5 x1+1/2,x2+1/2,x3,x4
6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2
7 -x1+1/2,-x2+1/2,-x3,-x4
8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2

a: 31.8766(8) Å [ Help ]

b: 8.4003(5) Å [ Help ]

c: 10.0737(3) Å [ Help ]

α: 90 ° [ Help ]

β: 95.684(2) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2684.20(19) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.6223(1) 0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 9719 [ Help ]

θ(min) for cell determination: 2.5 ° [ Help ]

θ(max) for cell determination: 27.5 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.38 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.87 [ Help ]

Maximum transmission factor: 0.99 [ Help ]

Refinement details

Total nb. of reflections: 15382 [ Help ]

Nb. of observed reflections: 9184 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0628 [ Help ]

wR(obs): 0.0639 [ Help ]

R(all): 0.1097 [ Help ]

wR(all): 0.0669 [ Help ]

S(all): 2.36 [ Help ]

S(obs): 2.95 [ Help ]

Nb. of reflections: 15382 [ Help ]

Nb. of parameters: 510 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 240 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0381 [ Help ]

Δ/σ(mean): 0.0029 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S1 S 0 0.26212(6) 0.25 Uani 0.01692(15) 4 1 d . . .
S2 S -0.079300(12) 0.15970(5) 0.04835(4) Uani 0.02685(13) 8 1 d . . .
Si1 Si -0.178225(14) 0.34532(7) -0.36777(4) Uani 0.0400(2) 8 1 d . . .
O1 O -0.03133(3) 0.68766(10) 0.13596(9) Uani 0.0225(3) 8 1 d . . .
C1 C -0.01556(4) 0.55252(15) 0.19492(13) Uani 0.0159(4) 8 1 d . . .
C2 C -0.02805(4) 0.40346(15) 0.15338(13) Uani 0.0154(4) 8 1 d . . .
C3 C -0.06011(4) 0.35709(16) 0.04821(13) Uani 0.0175(4) 8 1 d . . .
C4 C -0.07411(4) 0.45644(17) -0.05240(13) Uani 0.0206(4) 8 1 d . . .
C5 C -0.10659(4) 0.41709(17) -0.15475(13) Uani 0.0230(5) 8 1 d . . .
C6 C -0.13386(5) 0.38950(18) -0.24273(14) Uani 0.0291(5) 8 1 d . . .
C7 C -0.20045(5) 0.5371(2) -0.43255(17) Uani 0.0568(7) 8 1 d . . .
C8 C -0.15937(5) 0.2264(2) -0.50418(16) Uani 0.0416(6) 8 1 d . . .
C9 C -0.21754(6) 0.2311(3) -0.28318(18) Uani 0.0725(9) 8 1 d . . .
C10 C -0.10471(5) 0.15544(18) 0.20176(15) Uani 0.0361(6) 8 1 d . . .
C11 C -0.02212(5) 0.82448(17) 0.22074(13) Uani 0.0297(6) 8 1 d . . .
H41 H -0.061396 0.559597 -0.055019 Uiso 0.0247 8 1 d . . .
H71 H -0.223724 0.516942 -0.498125 Uiso 0.0681 8 1 d . . .
H72 H -0.20993 0.597485 -0.360628 Uiso 0.0681 8 1 d . . .
H73 H -0.179162 0.595831 -0.472347 Uiso 0.0681 8 1 d . . .
H81 H -0.18251 0.203239 -0.569385 Uiso 0.0499 8 1 d . . .
H82 H -0.138361 0.285344 -0.545007 Uiso 0.0499 8 1 d . . .
H83 H -0.147471 0.128905 -0.468841 Uiso 0.0499 8 1 d . . .
H91 H -0.241198 0.206115 -0.345991 Uiso 0.087 8 1 d . . .
H92 H -0.204992 0.134626 -0.247784 Uiso 0.087 8 1 d . . .
H93 H -0.226776 0.293559 -0.21198 Uiso 0.087 8 1 d . . .
H101 H -0.116554 0.052132 0.212829 Uiso 0.0434 8 1 d . . .
H102 H -0.08439 0.178181 0.275932 Uiso 0.0434 8 1 d . . .
H103 H -0.126624 0.233744 0.197577 Uiso 0.0434 8 1 d . . .
H111 H -0.040197 0.824805 0.29104 Uiso 0.0357 8 1 d . . .
H112 H -0.02767 0.919093 0.169459 Uiso 0.0357 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S1 S 0.0241(3) 0.0083(2) 0.0167(2) 0 -0.00617(19) 0
S2 S 0.0371(2) 0.0242(2) 0.01787(18) -0.01195(18) -0.00438(16) 0.00017(16)
Si1 Si 0.0195(2) 0.0817(5) 0.0177(2) -0.0028(3) -0.00384(17) 0.0027(3)
O1 O 0.0367(6) 0.0095(5) 0.0202(5) 0.0052(4) -0.0019(4) 0.0022(4)
C1 C 0.0221(7) 0.0097(7) 0.0163(7) 0.0039(5) 0.0029(5) 0.0027(6)
C2 C 0.0184(7) 0.0135(7) 0.0138(6) 0.0019(5) -0.0004(5) 0.0034(5)
C3 C 0.0192(7) 0.0168(7) 0.0162(7) 0.0001(6) 0.0000(5) 0.0004(5)
C4 C 0.0188(7) 0.0227(8) 0.0196(7) -0.0010(6) -0.0016(6) 0.0037(6)
C5 C 0.0222(8) 0.0287(9) 0.0179(7) 0.0000(6) 0.0014(6) 0.0065(6)
C6 C 0.0229(8) 0.0435(11) 0.0205(8) -0.0023(7) -0.0003(6) 0.0074(7)
C7 C 0.0401(11) 0.0927(16) 0.0353(10) 0.0268(11) -0.0078(8) -0.0109(10)
C8 C 0.0378(11) 0.0533(12) 0.0325(9) -0.0025(9) -0.0030(8) -0.0013(8)
C9 C 0.0449(12) 0.137(2) 0.0352(11) -0.0458(13) 0.0010(9) -0.0069(12)
C10 C 0.0402(10) 0.0370(10) 0.0316(9) -0.0152(8) 0.0056(7) 0.0030(7)
C11 C 0.0556(12) 0.0091(8) 0.0238(8) 0.0060(7) 0.0002(7) -0.0001(6)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
S1x1 S1 x 1
S1y1 S1 y 1
S1z1 S1 z 1
S1x2 S1 x 2
S1y2 S1 y 2
S1z2 S1 z 2
S2x1 S2 x 1
S2y1 S2 y 1
S2z1 S2 z 1
S2x2 S2 x 2
S2y2 S2 y 2
S2z2 S2 z 2
Si1x1 Si1 x 1
Si1y1 Si1 y 1
Si1z1 Si1 z 1
Si1x2 Si1 x 2
Si1y2 Si1 y 2
Si1z2 Si1 z 2
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
C2x2 C2 x 2
C2y2 C2 y 2
C2z2 C2 z 2
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C4x1 C4 x 1
C4y1 C4 y 1
C4z1 C4 z 1
C4x2 C4 x 2
C4y2 C4 y 2
C4z2 C4 z 2
C5x1 C5 x 1
C5y1 C5 y 1
C5z1 C5 z 1
C5x2 C5 x 2
C5y2 C5 y 2
C5z2 C5 z 2
C6x1 C6 x 1
C6y1 C6 y 1
C6z1 C6 z 1
C6x2 C6 x 2
C6y2 C6 y 2
C6z2 C6 z 2
C7x1 C7 x 1
C7y1 C7 y 1
C7z1 C7 z 1
C7x2 C7 x 2
C7y2 C7 y 2
C7z2 C7 z 2
C8x1 C8 x 1
C8y1 C8 y 1
C8z1 C8 z 1
C8x2 C8 x 2
C8y2 C8 y 2
C8z2 C8 z 2
C9x1 C9 x 1
C9y1 C9 y 1
C9z1 C9 z 1
C9x2 C9 x 2
C9y2 C9 y 2
C9z2 C9 z 2
C10x1 C10 x 1
C10y1 C10 y 1
C10z1 C10 z 1
C10x2 C10 x 2
C10y2 C10 y 2
C10z2 C10 z 2
C11x1 C11 x 1
C11y1 C11 y 1
C11z1 C11 z 1
C11x2 C11 x 2
C11y2 C11 y 2
C11z2 C11 z 2
H41x1 H41 x 1
H41y1 H41 y 1
H41z1 H41 z 1
H41x2 H41 x 2
H41y2 H41 y 2
H41z2 H41 z 2
H71x1 H71 x 1
H71y1 H71 y 1
H71z1 H71 z 1
H71x2 H71 x 2
H71y2 H71 y 2
H71z2 H71 z 2
H72x1 H72 x 1
H72y1 H72 y 1
H72z1 H72 z 1
H72x2 H72 x 2
H72y2 H72 y 2
H72z2 H72 z 2
H73x1 H73 x 1
H73y1 H73 y 1
H73z1 H73 z 1
H73x2 H73 x 2
H73y2 H73 y 2
H73z2 H73 z 2
H81x1 H81 x 1
H81y1 H81 y 1
H81z1 H81 z 1
H81x2 H81 x 2
H81y2 H81 y 2
H81z2 H81 z 2
H82x1 H82 x 1
H82y1 H82 y 1
H82z1 H82 z 1
H82x2 H82 x 2
H82y2 H82 y 2
H82z2 H82 z 2
H83x1 H83 x 1
H83y1 H83 y 1
H83z1 H83 z 1
H83x2 H83 x 2
H83y2 H83 y 2
H83z2 H83 z 2
H91x1 H91 x 1
H91y1 H91 y 1
H91z1 H91 z 1
H91x2 H91 x 2
H91y2 H91 y 2
H91z2 H91 z 2
H92x1 H92 x 1
H92y1 H92 y 1
H92z1 H92 z 1
H92x2 H92 x 2
H92y2 H92 y 2
H92z2 H92 z 2
H93x1 H93 x 1
H93y1 H93 y 1
H93z1 H93 z 1
H93x2 H93 x 2
H93y2 H93 y 2
H93z2 H93 z 2
H101x1 H101 x 1
H101y1 H101 y 1
H101z1 H101 z 1
H101x2 H101 x 2
H101y2 H101 y 2
H101z2 H101 z 2
H102x1 H102 x 1
H102y1 H102 y 1
H102z1 H102 z 1
H102x2 H102 x 2
H102y2 H102 y 2
H102z2 H102 z 2
H103x1 H103 x 1
H103y1 H103 y 1
H103z1 H103 z 1
H103x2 H103 x 2
H103y2 H103 y 2
H103z2 H103 z 2
H111x1 H111 x 1
H111y1 H111 y 1
H111z1 H111 z 1
H111x2 H111 x 2
H111y2 H111 y 2
H111z2 H111 z 2
H112x1 H112 x 1
H112y1 H112 y 1
H112z1 H112 z 1
H112x2 H112 x 2
H112y2 H112 y 2
H112z2 H112 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
S1x1 -0.00965(2) -0.00043(2)
S1y1 0 0
S1z1 0.00596(6) -0.00628(6)
S1x2 0 0
S1y2 0.00020(8) -0.00126(8)
S1z2 0 0
S2x1 -0.008793(18) 0.004593(17)
S2y1 0.01063(6) -0.03842(6)
S2z1 -0.00063(5) -0.00333(5)
S2x2 -0.00045(2) -0.00056(2)
S2y2 -0.00006(7) -0.00004(7)
S2z2 -0.00010(7) 0.00006(7)
Si1x1 -0.002610(19) -0.004628(19)
Si1y1 0.04816(10) -0.05186(10)
Si1z1 0.00531(6) -0.00467(6)
Si1x2 -0.00038(2) -0.00027(2)
Si1y2 0.00594(10) 0.00008(12)
Si1z2 0.00057(8) -0.00094(8)
O1x1 0.01419(4) 0.00257(4)
O1y1 0.01347(13) 0.01255(13)
O1z1 0.00949(12) 0.01018(11)
O1x2 0.00003(5) 0.00022(5)
O1y2 -0.00030(15) -0.00073(15)
O1z2 0.00027(16) -0.00001(17)
C1x1 0.00795(6) -0.00613(6)
C1y1 0.00898(19) 0.00188(19)
C1z1 0.01183(17) 0.00360(16)
C1x2 0.00006(7) 0.00021(7)
C1y2 0.0000(2) 0.0008(2)
C1z2 -0.0005(2) 0.0002(2)
C2x1 -0.00255(5) -0.00726(5)
C2y1 0.01543(19) -0.00525(18)
C2z1 0.00984(16) -0.00272(15)
C2x2 0.00021(7) 0.00003(6)
C2y2 0.0006(2) 0.0003(2)
C2z2 -0.0009(2) 0.0002(2)
C3x1 -0.00522(5) -0.00562(5)
C3y1 0.0292(2) -0.0168(2)
C3z1 0.00859(16) -0.00493(16)
C3x2 0.00033(5) -0.00025(5)
C3y2 0.00056(19) -0.0003(2)
C3z2 0.0000(2) -0.0003(2)
C4x1 -0.00075(5) -0.00752(6)
C4y1 0.0438(2) -0.0049(2)
C4z1 0.01441(16) -0.00164(16)
C4x2 0.00019(7) -0.00028(7)
C4y2 -0.0005(3) 0.0019(3)
C4z2 -0.0009(2) 0.0007(3)
C5x1 -0.00268(6) -0.00690(6)
C5y1 0.0562(3) -0.0160(2)
C5z1 0.01319(18) -0.00409(18)
C5x2 0.00048(7) -0.00057(7)
C5y2 0.0012(3) 0.0014(3)
C5z2 0.0007(3) 0.0004(3)
C6x1 -0.00337(6) -0.00575(6)
C6y1 0.0612(3) -0.0290(3)
C6z1 0.01143(19) -0.00516(19)
C6x2 -0.00016(5) -0.00023(5)
C6y2 0.0061(2) 0.0010(2)
C6z2 0.00087(18) -0.00092(18)
C7x1 0.00465(7) -0.00715(7)
C7y1 0.0705(3) -0.0115(3)
C7z1 -0.0032(2) -0.0112(2)
C7x2 0.00047(7) 0.00026(7)
C7y2 0.0002(2) 0.0066(2)
C7z2 0.0011(2) -0.0005(2)
C8x1 -0.00064(6) -0.00274(7)
C8y1 0.0116(3) -0.0571(3)
C8z1 0.0137(2) -0.0129(2)
C8x2 -0.00035(6) 0.00050(6)
C8y2 0.0029(2) -0.0026(2)
C8z2 0.0014(2) -0.0010(2)
C9x1 -0.00465(7) 0.00014(7)
C9y1 0.0255(4) -0.0792(4)
C9z1 0.0027(2) -0.0043(2)
C9x2 -0.00104(7) 0.00028(7)
C9y2 0.0043(3) -0.0059(3)
C9z2 -0.0010(2) 0.0001(2)
C10x1 -0.01032(7) 0.00696(7)
C10y1 0.0125(2) -0.0474(3)
C10z1 -0.00396(19) 0.00019(19)
C10x2 -0.00043(6) -0.00036(5)
C10y2 -0.0005(2) -0.0007(3)
C10z2 0.0000(3) 0.0008(2)
C11x1 0.01311(8) 0.01591(8)
C11y1 0.0041(2) 0.0136(2)
C11z1 0.00359(19) 0.01431(19)
C11x2 -0.00012(2) 0.00007(2)
C11y2 0.00155(18) -0.00147(18)
C11z2 0.00006(8) -0.00002(8)
H41x1 0.0044 -0.0068
H41y1 0.0387 0.0122
H41z1 0.018 0.006
H41x2 0.0005 -0.0002
H41y2 -0.0023 0.0011
H41z2 -0.0021 0
H71x1 0.0048 -0.0068
H71y1 0.0694 -0.0248
H71z1 -0.0067 -0.0117
H71x2 0.0005 0.0001
H71y2 0.0014 0.007
H71z2 0.0008 -0.0005
H72x1 0.0061 -0.0073
H72y1 0.0766 0.0097
H72z1 -0.0036 -0.0164
H72x2 0.0003 0.0006
H72y2 -0.0031 0.007
H72z2 0.0014 -0.0004
H73x1 0.0077 -0.0059
H73y1 0.0646 0.004
H73z1 0.0009 -0.0121
H73x2 0.0003 0.0007
H73y2 -0.0025 0.0048
H73z2 0.0015 0.0001
H81x1 0.0004 -0.0032
H81y1 -0.0014 -0.0612
H81z1 0.01 -0.0113
H81x2 -0.0001 0.0007
H81y2 0.0025 -0.003
H81z2 0.001 -0.0016
H82x1 0.0008 -0.0045
H82y1 0.0217 -0.0457
H82z1 0.0177 -0.011
H82x2 -0.0003 0.0004
H82y2 0.0028 -0.0006
H82z2 0.0016 0.0001
H83x1 -0.0005 -0.0003
H83y1 -0.006 -0.057
H83z1 0.0134 -0.0234
H83x2 0 0.0009
H83y2 0.0002 -0.0038
H83z2 0.0007 -0.0024
H91x1 -0.0037 0.0004
H91y1 0.011 -0.0851
H91z1 0.0009 -0.0026
H91x2 -0.001 0.0004
H91y2 0.004 -0.0067
H91z2 -0.0011 0.0007
H92x1 -0.0034 0.0036
H92y1 -0.0014 -0.0822
H92z1 0.0062 -0.0097
H92x2 -0.0007 0.0012
H92y2 -0.0012 -0.0069
H92z2 -0.001 0.0004
H93x1 -0.0058 -0.0017
H93y1 0.0495 -0.0737
H93z1 -0.0015 -0.0028
H93x2 -0.0011 -0.0002
H93y2 0.0069 -0.0035
H93z2 -0.0013 0
H101x1 -0.0063 0.0134
H101y1 -0.0079 -0.0528
H101z1 -0.0037 0.0047
H101x2 -0.0007 0.0001
H101y2 -0.001 0
H101z2 0.0004 0.0006
H102x1 -0.0115 0.0062
H102y1 0.0145 -0.0385
H102z1 -0.0019 -0.0025
H102x2 -0.0003 -0.0002
H102y2 -0.0007 -0.0015
H102z2 -0.0001 0.0006
H103x1 -0.0109 0.0018
H103y1 0.0304 -0.0485
H103z1 -0.0065 0.0002
H103x2 -0.0002 -0.0005
H103y2 0.0001 -0.0004
H103z2 -0.0006 0.0012
H111x1 0.0131 0.0159
H111y1 0.0086 0.0271
H111z1 0.0036 0.0143
H111x2 -0.0002 0.0002
H111y2 0.0016 -0.0014
H111z2 0.0001 0
H112x1 0.0061 0.0239
H112y1 -0.0011 0.0172
H112z1 -0.0016 0.0152
H112x2 -0.0002 0
H112y2 0.0029 0
H112z2 0.0001 -0.0001

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
S1U111 S1 U11 1
S1U221 S1 U22 1
S1U331 S1 U33 1
S1U121 S1 U12 1
S1U131 S1 U13 1
S1U231 S1 U23 1
S1U112 S1 U11 2
S1U222 S1 U22 2
S1U332 S1 U33 2
S1U122 S1 U12 2
S1U132 S1 U13 2
S1U232 S1 U23 2
S2U111 S2 U11 1
S2U221 S2 U22 1
S2U331 S2 U33 1
S2U121 S2 U12 1
S2U131 S2 U13 1
S2U231 S2 U23 1
S2U112 S2 U11 2
S2U222 S2 U22 2
S2U332 S2 U33 2
S2U122 S2 U12 2
S2U132 S2 U13 2
S2U232 S2 U23 2
Si1U111 Si1 U11 1
Si1U221 Si1 U22 1
Si1U331 Si1 U33 1
Si1U121 Si1 U12 1
Si1U131 Si1 U13 1
Si1U231 Si1 U23 1
Si1U112 Si1 U11 2
Si1U222 Si1 U22 2
Si1U332 Si1 U33 2
Si1U122 Si1 U12 2
Si1U132 Si1 U13 2
Si1U232 Si1 U23 2
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 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

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
S1U111 0 0
S1U221 0 0
S1U331 0 0
S1U121 -0.0006(3) -0.0013(3)
S1U131 0 0
S1U231 0.0013(2) -0.0010(2)
S1U112 0.0019(5) 0.0000(5)
S1U222 0.0002(4) 0.0014(4)
S1U332 0.0028(5) -0.0006(5)
S1U122 0 0
S1U132 -0.0035(4) 0.0036(3)
S1U232 0 0
S2U111 0.0035(3) -0.0012(3)
S2U221 0.0066(3) -0.0004(3)
S2U331 0.0019(2) -0.0018(2)
S2U121 -0.0015(3) -0.0012(2)
S2U131 -0.0009(2) 0.0021(2)
S2U231 0.0003(2) -0.0008(2)
S2U112 -0.0007(4) 0.0056(4)
S2U222 0.0111(4) 0.0093(4)
S2U332 0.0008(4) -0.0013(4)
S2U122 -0.0027(3) -0.0104(3)
S2U132 0.0001(3) 0.0056(3)
S2U232 0.0033(3) -0.0055(3)
Si1U111 0.0037(3) 0.0008(3)
Si1U221 0.0328(6) 0.0247(6)
Si1U331 0.0029(3) 0.0021(3)
Si1U121 -0.0063(4) -0.0032(4)
Si1U131 -0.0018(2) -0.0005(2)
Si1U231 0.0014(4) -0.0013(4)
Si1U112 0.0021(4) -0.0010(4)
Si1U222 -0.0041(7) 0.0445(8)
Si1U332 0.0008(5) 0.0018(5)
Si1U122 0.0021(4) -0.0013(4)
Si1U132 -0.0014(3) 0.0023(3)
Si1U232 0.0108(4) 0.0112(5)
O1U111 0.0007(9) 0.0021(10)
O1U221 -0.0019(6) 0.0005(6)
O1U331 -0.0002(7) 0.0004(7)
O1U121 -0.0008(6) 0.0017(6)
O1U131 -0.0006(7) -0.0008(7)
O1U231 -0.0005(5) 0.0008(5)
C1U111 0.0037(11) 0.0020(11)
C1U221 -0.0022(9) 0.0000(9)
C1U331 0.0013(9) -0.0003(9)
C1U121 0.0003(8) 0.0007(8)
C1U131 0.0013(8) -0.0003(8)
C1U231 0.0000(7) 0.0003(7)
C2U111 0.0017(10) 0.0006(11)
C2U221 -0.0002(9) 0.0024(9)
C2U331 0.0003(9) 0.0004(9)
C2U121 0.0019(7) -0.0021(8)
C2U131 0.0004(7) 0.0008(8)
C2U231 0.0007(7) 0.0006(7)
C3U111 0.0029(11) 0.0008(11)
C3U221 0.0036(11) 0.0030(10)
C3U331 0.0000(9) 0.0010(9)
C3U121 0.0006(8) -0.0010(8)
C3U131 -0.0009(8) -0.0007(8)
C3U231 -0.0008(8) 0.0000(8)
C4U111 0.0014(11) 0.0032(11)
C4U221 0.0030(12) 0.0017(12)
C4U331 0.0004(10) -0.0001(10)
C4U121 0.0009(9) -0.0002(9)
C4U131 -0.0009(8) 0.0017(8)
C4U231 0.0010(9) 0.0004(9)
C5U111 0.0021(11) 0.0007(12)
C5U221 0.0015(13) 0.0046(15)
C5U331 0.0007(10) 0.0016(11)
C5U121 -0.0007(10) -0.0025(10)
C5U131 -0.0021(9) -0.0018(9)
C5U231 0.0000(10) 0.0003(10)
C6U111 0.0040(12) 0.0026(12)
C6U221 0.0035(15) 0.0074(17)
C6U331 0.0035(11) 0.0012(11)
C6U121 -0.0024(11) -0.0076(11)
C6U131 -0.0033(9) -0.0023(9)
C6U231 -0.0003(11) 0.0016(11)
C7U111 -0.0053(15) 0.0111(16)
C7U221 0.007(2) 0.037(2)
C7U331 -0.0053(15) 0.0093(14)
C7U121 -0.0039(16) 0.0171(16)
C7U131 0.0025(12) -0.0035(12)
C7U231 0.0151(15) -0.0072(15)
C8U111 0.0068(13) -0.0014(14)
C8U221 0.0117(18) -0.0055(18)
C8U331 0.0117(14) -0.0049(13)
C8U121 -0.0095(12) 0.0037(12)
C8U131 -0.0026(10) -0.0010(11)
C8U231 -0.0023(12) 0.0000(12)
C9U111 0.0191(17) 0.0015(16)
C9U221 0.058(3) 0.030(3)
C9U331 0.0085(15) 0.0040(15)
C9U121 -0.0316(19) -0.0115(19)
C9U131 -0.0018(12) -0.0010(12)
C9U231 -0.0019(19) 0.0006(18)
C10U111 0.0073(15) -0.0003(15)
C10U221 0.0081(15) -0.0019(15)
C10U331 0.0091(12) -0.0091(12)
C10U121 -0.0055(12) -0.0001(12)
C10U131 0.0040(11) -0.0030(11)
C10U231 -0.0036(11) 0.0006(11)
C11U111 0.0047(19) 0.0045(18)
C11U221 -0.0030(11) -0.0024(10)
C11U331 0.0016(11) 0.0010(11)
C11U121 -0.0037(12) -0.0019(11)
C11U131 0.0007(13) 0.0002(12)
C11U231 -0.0016(8) -0.0003(8)

ESEMOX

Chemical data

Structural Formula Sum: C22 H30 O8 S3 Si2 [ Help ]

Formula weight: 574.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Space group nb.: 2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,-z

a: 10.5399(4) Å [ Help ]

b: 13.8276(5) Å [ Help ]

c: 19.9987(8) Å [ Help ]

α: 79.940(2) ° [ Help ]

β: 84.589(2) ° [ Help ]

γ: 89.771(2) ° [ Help ]

Volume: 2856.81(19) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 9905 [ Help ]

θ(min) for cell determination: 2.4 ° [ Help ]

θ(max) for cell determination: 30.0 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.385 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: TWINABS [ Help ]

Minimum transmission factor: 0.81 [ Help ]

Maximum transmission factor: 0.90 [ Help ]

Refinement details

Total nb. of reflections: 13689 [ Help ]

Nb. of observed reflections: 11291 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0372 [ Help ]

wR(obs): 0.0413 [ Help ]

R(all): 0.0530 [ Help ]

wR(all): 0.0422 [ Help ]

S(all): 1.96 [ Help ]

S(obs): 2.12 [ Help ]

Nb. of reflections: 13689 [ Help ]

Nb. of parameters: 632 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 240 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0169 [ Help ]

Δ/σ(mean): 0.0022 [ Help ]

Δρ(max): 0.45 e_Å-3 [ Help ]

Δρ(min): -0.60 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S1 S 0.77446(6) 0.50526(5) 0.50468(3) Uani 0.00908(17) 2 1 d . . .
S2 S 0.72955(6) 0.28490(5) 0.68127(3) Uani 0.01225(18) 2 1 d . . .
S3 S 0.70884(6) 0.45411(5) 0.31639(3) Uani 0.01340(19) 2 1 d . . .
Si1 Si 0.73015(8) 0.46365(6) 0.88964(4) Uani 0.0215(2) 2 1 d . . .
Si2 Si 0.77675(7) 0.78808(5) 0.13862(4) Uani 0.0174(2) 2 1 d . . .
O1 O 0.63794(16) 0.50577(13) 0.50937(9) Uani 0.0139(5) 2 1 d . . .
O2 O 0.83646(17) 0.59553(12) 0.51035(9) Uani 0.0136(5) 2 1 d . . .
O3 O 0.69837(18) 0.22703(13) 0.63194(9) Uani 0.0190(6) 2 1 d . . .
O4 O 0.63009(18) 0.30754(14) 0.73025(9) Uani 0.0208(6) 2 1 d . . .
O5 O 0.68168(19) 0.35776(13) 0.35553(9) Uani 0.0181(6) 2 1 d . . .
O6 O 0.7624(2) 0.46391(13) 0.24688(8) Uani 0.0225(6) 2 1 d . . .
O7 O 0.94381(17) 0.26061(13) 0.55024(9) Uani 0.0133(5) 2 1 d . . .
O8 O 0.94873(17) 0.32328(13) 0.40531(8) Uani 0.0134(5) 2 1 d . . .
C1 C 0.8278(2) 0.40505(17) 0.56135(11) Uani 0.0096(7) 2 1 d . . .
C2 C 0.8891(2) 0.34330(18) 0.52422(12) Uani 0.0104(7) 2 1 d . . .
C3 C 0.8917(2) 0.37629(18) 0.44905(11) Uani 0.0099(7) 2 1 d . . .
C4 C 0.8360(2) 0.46291(17) 0.43038(11) Uani 0.0101(7) 2 1 d . . .
C5 C 0.7977(2) 0.39934(18) 0.63469(12) Uani 0.0107(7) 2 1 d . . .
C6 C 0.8094(3) 0.4775(2) 0.66580(12) Uani 0.0158(8) 2 1 d . . .
C7 C 0.7792(3) 0.47980(19) 0.73616(13) Uani 0.0174(8) 2 1 d . . .
C8 C 0.7581(3) 0.4822(2) 0.79588(13) Uani 0.0216(8) 2 1 d . . .
C9 C 0.6975(3) 0.5826(2) 0.91799(14) Uani 0.0308(10) 2 1 d . . .
C10 C 0.8774(3) 0.4057(2) 0.92168(14) Uani 0.0353(11) 2 1 d . . .
C11 C 0.5893(3) 0.3807(3) 0.91452(16) Uani 0.0477(13) 2 1 d . . .
C12 C 0.8555(3) 0.22896(19) 0.72503(13) Uani 0.0185(8) 2 1 d . . .
C13 C 0.8121(2) 0.51567(19) 0.36293(12) Uani 0.0120(7) 2 1 d . . .
C14 C 0.8550(3) 0.60775(19) 0.33840(12) Uani 0.0159(8) 2 1 d . . .
C16 C 0.8149(3) 0.7163(2) 0.22126(14) Uani 0.0203(8) 2 1 d . . .
C17 C 0.7621(3) 0.6986(2) 0.08047(13) Uani 0.0318(10) 2 1 d . . .
C18 C 0.6251(3) 0.8519(2) 0.15529(15) Uani 0.0347(11) 2 1 d . . .
C19 C 0.9085(3) 0.8763(2) 0.10448(14) Uani 0.0306(10) 2 1 d . . .
C20 C 0.5678(3) 0.5227(2) 0.31944(16) Uani 0.0240(10) 2 1 d . . .
C21 C 1.0181(2) 0.20990(18) 0.50112(12) Uani 0.0126(8) 2 1 d . . .
C22 C 0.9577(2) 0.22063(18) 0.43555(12) Uani 0.0134(8) 2 1 d . . .
S1' S 0.27679(6) -0.00255(5) 0.49149(3) Uani 0.00893(17) 2 1 d . . .
S2' S 0.28833(6) 0.21795(5) 0.31683(3) Uani 0.01156(18) 2 1 d . . .
S3' S 0.14566(6) 0.04680(5) 0.68106(3) Uani 0.01244(18) 2 1 d . . .
Si1' Si 0.30584(7) 0.03475(6) 0.11211(4) Uani 0.0203(2) 2 1 d . . .
Si2' Si 0.19676(7) -0.27944(5) 0.86443(4) Uani 0.0167(2) 2 1 d . . .
O1' O 0.14226(16) -0.00283(13) 0.48582(9) Uani 0.0136(5) 2 1 d . . .
O2' O 0.34163(17) -0.09336(12) 0.48609(8) Uani 0.0132(5) 2 1 d . . .
O3' O 0.24510(19) 0.27617(13) 0.36705(9) Uani 0.0186(6) 2 1 d . . .
O4' O 0.19992(19) 0.19658(13) 0.27087(9) Uani 0.0215(6) 2 1 d . . .
O5' O 0.12938(18) 0.14279(13) 0.64233(9) Uani 0.0173(6) 2 1 d . . .
O6' O 0.17568(19) 0.03684(14) 0.75025(9) Uani 0.0216(6) 2 1 d . . .
O7' O 0.46459(17) 0.24060(13) 0.44665(9) Uani 0.0123(5) 2 1 d . . .
O8' O 0.41642(17) 0.17646(13) 0.59155(8) Uani 0.0121(5) 2 1 d . . .
C1' C 0.3515(2) 0.09766(17) 0.43512(11) Uani 0.0102(7) 2 1 d . . .
C2' C 0.3993(2) 0.15833(17) 0.47250(12) Uani 0.0090(7) 2 1 d . . .
C3' C 0.3739(2) 0.12513(17) 0.54768(11) Uani 0.0095(7) 2 1 d . . .
C4' C 0.3107(2) 0.03982(18) 0.56544(11) Uani 0.0104(7) 2 1 d . . .
C5' C 0.3440(2) 0.10389(19) 0.36218(12) Uani 0.0112(7) 2 1 d . . .
C6' C 0.3662(3) 0.0254(2) 0.33070(13) Uani 0.0139(8) 2 1 d . . .
C8' C 0.3400(3) 0.01869(19) 0.20214(13) Uani 0.0184(8) 2 1 d . . .
C9' C 0.2865(3) -0.0869(2) 0.08727(14) Uani 0.0324(10) 2 1 d . . .
C10' C 0.4417(3) 0.1055(2) 0.06023(14) Uani 0.0364(11) 2 1 d . . .
C11' C 0.1554(3) 0.1050(2) 0.10728(16) Uani 0.0371(11) 2 1 d . . .
C12' C 0.4254(3) 0.2734(2) 0.26954(13) Uani 0.0213(9) 2 1 d . . .
C13' C 0.2651(2) -0.01347(18) 0.63340(12) Uani 0.0109(7) 2 1 d . . .
C14' C 0.3040(3) -0.10497(19) 0.65748(12) Uani 0.0145(8) 2 1 d . . .
C15' C 0.2663(3) -0.16141(19) 0.72263(13) Uani 0.0167(8) 2 1 d . . .
C16' C 0.2406(3) -0.21094(19) 0.77773(13) Uani 0.0181(8) 2 1 d . . .
C17' C 0.1849(3) -0.1861(2) 0.92211(13) Uani 0.0292(10) 2 1 d . . .
C18' C 0.0430(3) -0.3425(2) 0.86290(14) Uani 0.0296(10) 2 1 d . . .
C19' C 0.3258(3) -0.3678(2) 0.88686(13) Uani 0.0271(9) 2 1 d . . .
C20' C 0.0072(3) -0.0226(2) 0.67931(15) Uani 0.0235(10) 2 1 d . . .
C21' C 0.5206(2) 0.29058(18) 0.49552(11) Uani 0.0115(8) 2 1 d . . .
C22' C 0.4373(2) 0.27986(18) 0.56154(13) Uani 0.0137(8) 2 1 d . . .
C7' C 0.3514(3) 0.02275(19) 0.26087(13) Uani 0.0169(8) 2 1 d . . .
C15 C 0.8318(3) 0.66538(19) 0.27472(13) Uani 0.0177(8) 2 1 d . . .
H61 H 0.841285 0.537395 0.637558 Uiso 0.0189 2 1 d . . .
H121 H 0.926349 0.220674 0.692785 Uiso 0.0222 2 1 d . . .
H122 H 0.880999 0.269743 0.755765 Uiso 0.0222 2 1 d . . .
H123 H 0.827683 0.165972 0.750415 Uiso 0.0222 2 1 d . . .
H141 H 0.906227 0.637434 0.366711 Uiso 0.019 2 1 d . . .
H201 H 0.534594 0.520181 0.366104 Uiso 0.0288 2 1 d . . .
H202 H 0.586028 0.589768 0.298533 Uiso 0.0288 2 1 d . . .
H203 H 0.505954 0.495661 0.295344 Uiso 0.0288 2 1 d . . .
H211 H 1.023673 0.141481 0.520172 Uiso 0.0151 2 1 d . . .
H212 H 1.103068 0.236833 0.492465 Uiso 0.0151 2 1 d . . .
H221 H 1.007512 0.186769 0.404393 Uiso 0.016 2 1 d . . .
H222 H 0.873963 0.191396 0.443939 Uiso 0.016 2 1 d . . .
H61' H 0.394411 -0.033582 0.35779 Uiso 0.0167 2 1 d . . .
H121' H 0.463513 0.229615 0.241257 Uiso 0.0256 2 1 d . . .
H122' H 0.402895 0.333308 0.241373 Uiso 0.0256 2 1 d . . .
H123' H 0.485085 0.287515 0.300081 Uiso 0.0256 2 1 d . . .
H141' H 0.36283 -0.134707 0.627706 Uiso 0.0174 2 1 d . . .
H201' H -0.0173 -0.013174 0.6336 Uiso 0.0282 2 1 d . . .
H202' H 0.023536 -0.09093 0.694391 Uiso 0.0282 2 1 d . . .
H203' H -0.060429 -0.001739 0.708979 Uiso 0.0282 2 1 d . . .
H211' H 0.532612 0.359005 0.476564 Uiso 0.0138 2 1 d . . .
H212' H 0.602894 0.263686 0.503921 Uiso 0.0138 2 1 d . . .
H221' H 0.476744 0.312748 0.592833 Uiso 0.0165 2 1 d . . .
H222' H 0.356767 0.310281 0.553566 Uiso 0.0165 2 1 d . . .
H91 H 0.676202 0.571441 0.966485 Uiso 0.037 2 1 d . . .
H92 H 0.771835 0.62422 0.906554 Uiso 0.037 2 1 d . . .
H93 H 0.627525 0.613724 0.895642 Uiso 0.037 2 1 d . . .
H101 H 0.879333 0.410797 0.968831 Uiso 0.0424 2 1 d . . .
H102 H 0.877985 0.337667 0.917178 Uiso 0.0424 2 1 d . . .
H103 H 0.950736 0.438592 0.895583 Uiso 0.0424 2 1 d . . .
H111 H 0.575696 0.364792 0.963355 Uiso 0.0572 2 1 d . . .
H112 H 0.515403 0.412816 0.896921 Uiso 0.0572 2 1 d . . .
H113 H 0.603799 0.321493 0.896143 Uiso 0.0572 2 1 d . . .
H171 H 0.724472 0.729983 0.040514 Uiso 0.0382 2 1 d . . .
H172 H 0.845087 0.675226 0.067404 Uiso 0.0382 2 1 d . . .
H173 H 0.709163 0.644199 0.103419 Uiso 0.0382 2 1 d . . .
H181 H 0.593011 0.879047 0.112733 Uiso 0.0416 2 1 d . . .
H182 H 0.563911 0.805922 0.18177 Uiso 0.0416 2 1 d . . .
H183 H 0.639853 0.903725 0.180012 Uiso 0.0416 2 1 d . . .
H191 H 0.890664 0.912029 0.060798 Uiso 0.0367 2 1 d . . .
H192 H 0.91644 0.921436 0.135342 Uiso 0.0367 2 1 d . . .
H193 H 0.986682 0.8413 0.099588 Uiso 0.0367 2 1 d . . .
H91' H 0.264627 -0.078175 0.041095 Uiso 0.0389 2 1 d . . .
H92' H 0.364978 -0.122158 0.090774 Uiso 0.0389 2 1 d . . .
H93' H 0.219983 -0.123507 0.117068 Uiso 0.0389 2 1 d . . .
H101' H 0.426218 0.116377 0.01297 Uiso 0.0437 2 1 d . . .
H102' H 0.450149 0.167507 0.07479 Uiso 0.0437 2 1 d . . .
H103' H 0.518702 0.069011 0.066156 Uiso 0.0437 2 1 d . . .
H111' H 0.126984 0.108764 0.062697 Uiso 0.0445 2 1 d . . .
H112' H 0.091431 0.072418 0.140939 Uiso 0.0445 2 1 d . . .
H113' H 0.170095 0.170079 0.115716 Uiso 0.0445 2 1 d . . .
H171' H 0.167002 -0.21871 0.968521 Uiso 0.035 2 1 d . . .
H172' H 0.264118 -0.150412 0.91741 Uiso 0.035 2 1 d . . .
H173' H 0.117599 -0.141383 0.909996 Uiso 0.035 2 1 d . . .
H181' H 0.011375 -0.371645 0.90854 Uiso 0.0355 2 1 d . . .
H182' H -0.017356 -0.295848 0.843937 Uiso 0.0355 2 1 d . . .
H183' H 0.055108 -0.392828 0.835427 Uiso 0.0355 2 1 d . . .
H191' H 0.30482 -0.404461 0.931921 Uiso 0.0325 2 1 d . . .
H192' H 0.33473 -0.412095 0.854745 Uiso 0.0325 2 1 d . . .
H193' H 0.404552 -0.33255 0.885491 Uiso 0.0325 2 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S1 S 0.0082(3) 0.0069(3) 0.0123(3) 0.0004(3) -0.0026(2) -0.0011(2)
S2 S 0.0105(3) 0.0123(3) 0.0131(3) -0.0007(3) -0.0001(3) -0.0004(2)
S3 S 0.0142(3) 0.0129(3) 0.0141(3) -0.0003(3) -0.0040(3) -0.0037(2)
Si1 Si 0.0241(4) 0.0273(4) 0.0132(3) -0.0038(4) 0.0017(3) -0.0055(3)
Si2 Si 0.0196(4) 0.0175(3) 0.0143(3) -0.0006(3) -0.0055(3) 0.0017(3)
O1 O 0.0041(8) 0.0140(9) 0.0240(9) 0.0020(8) -0.0034(8) -0.0031(7)
O2 O 0.0133(10) 0.0071(8) 0.0204(9) -0.0018(8) -0.0025(8) -0.0016(7)
O3 O 0.0216(11) 0.0170(10) 0.0182(9) -0.0098(9) -0.0031(8) -0.0020(8)
O4 O 0.0146(10) 0.0205(10) 0.0245(10) -0.0014(8) 0.0068(8) -0.0010(8)
O5 O 0.0228(11) 0.0120(9) 0.0196(9) -0.0031(8) -0.0046(8) -0.0015(7)
O6 O 0.0341(12) 0.0215(10) 0.0126(9) -0.0048(10) -0.0009(9) -0.0057(8)
O7 O 0.0140(10) 0.0107(9) 0.0147(9) 0.0063(7) -0.0014(7) -0.0011(7)
O8 O 0.0165(10) 0.0097(9) 0.0139(8) 0.0019(7) -0.0010(7) -0.0025(7)
C1 C 0.0078(12) 0.0091(12) 0.0114(11) 0.0002(10) -0.0008(9) -0.0008(9)
C2 C 0.0071(12) 0.0107(12) 0.0131(11) -0.0021(11) -0.0013(10) -0.0009(10)
C3 C 0.0066(12) 0.0123(12) 0.0107(11) -0.0018(10) 0.0010(9) -0.0025(9)
C4 C 0.0095(12) 0.0099(12) 0.0111(11) -0.0010(10) -0.0024(10) -0.0016(9)
C5 C 0.0081(13) 0.0110(12) 0.0123(11) 0.0013(10) -0.0002(10) -0.0004(10)
C6 C 0.0187(15) 0.0156(14) 0.0119(12) 0.0018(12) -0.0011(11) 0.0003(10)
C7 C 0.0212(15) 0.0123(12) 0.0191(12) -0.0006(11) -0.0018(11) -0.0034(10)
C8 C 0.0268(16) 0.0190(14) 0.0198(13) 0.0000(12) -0.0025(12) -0.0058(11)
C9 C 0.0236(17) 0.0444(18) 0.0283(14) -0.0001(14) -0.0011(13) -0.0175(13)
C10 C 0.043(2) 0.0359(17) 0.0242(14) 0.0092(16) -0.0048(14) 0.0036(13)
C11 C 0.048(2) 0.057(2) 0.0379(18) -0.022(2) 0.0061(17) -0.0127(17)
C12 C 0.0165(14) 0.0170(13) 0.0201(13) 0.0006(12) -0.0039(11) 0.0032(11)
C13 C 0.0090(13) 0.0146(13) 0.0116(11) -0.0010(11) -0.0011(10) -0.0002(10)
C14 C 0.0145(14) 0.0181(14) 0.0152(12) -0.0020(11) -0.0058(11) -0.0011(11)
C16 C 0.0185(15) 0.0179(14) 0.0231(13) -0.0019(11) -0.0037(11) 0.0013(11)
C17 C 0.0358(19) 0.0321(16) 0.0303(15) -0.0038(14) -0.0126(14) -0.0079(13)
C18 C 0.0338(18) 0.0419(19) 0.0302(16) 0.0131(15) -0.0118(14) -0.0068(14)
C19 C 0.040(2) 0.0295(16) 0.0210(13) -0.0088(15) 0.0023(13) -0.0031(12)
C20 C 0.0155(16) 0.0200(16) 0.0405(18) 0.0039(13) -0.0129(14) -0.0112(14)
C21 C 0.0103(14) 0.0078(12) 0.0195(13) 0.0002(10) 0.0012(10) -0.0037(10)
C22 C 0.0142(14) 0.0088(13) 0.0175(12) 0.0000(10) -0.0008(10) -0.0036(10)
S1' S 0.0083(3) 0.0072(3) 0.0114(3) -0.0013(3) -0.0017(2) -0.0015(2)
S2' S 0.0110(3) 0.0109(3) 0.0123(3) 0.0004(3) -0.0018(2) -0.0003(2)
S3' S 0.0135(3) 0.0121(3) 0.0119(3) -0.0001(3) 0.0004(3) -0.0035(2)
Si1' Si 0.0197(4) 0.0289(4) 0.0131(3) 0.0019(3) -0.0031(3) -0.0052(3)
Si2' Si 0.0176(4) 0.0172(4) 0.0135(3) -0.0007(3) 0.0002(3) 0.0013(3)
O1' O 0.0078(9) 0.0107(9) 0.0225(9) -0.0030(8) 0.0002(7) -0.0043(7)
O2' O 0.0152(10) 0.0076(8) 0.0167(8) 0.0003(8) -0.0002(8) -0.0028(7)
O3' O 0.0215(11) 0.0159(10) 0.0183(9) 0.0072(9) -0.0011(8) -0.0038(8)
O4' O 0.0227(11) 0.0187(10) 0.0252(10) 0.0003(9) -0.0143(9) -0.0031(8)
O5' O 0.0175(10) 0.0154(10) 0.0186(9) 0.0053(8) -0.0021(8) -0.0018(8)
O6' O 0.0308(12) 0.0210(10) 0.0139(9) 0.0016(9) -0.0019(9) -0.0055(8)
O7' O 0.0144(10) 0.0076(9) 0.0144(8) -0.0061(7) -0.0014(7) -0.0005(7)
O8' O 0.0137(9) 0.0106(9) 0.0130(8) -0.0024(7) -0.0035(7) -0.0031(7)
C1' C 0.0087(12) 0.0087(12) 0.0120(11) 0.0005(10) 0.0000(9) 0.0011(9)
C2' C 0.0070(12) 0.0051(11) 0.0139(11) -0.0006(10) 0.0000(10) 0.0005(9)
C3' C 0.0086(12) 0.0073(12) 0.0130(11) 0.0010(10) -0.0009(10) -0.0033(9)
C4' C 0.0109(13) 0.0116(12) 0.0096(10) 0.0006(10) -0.0016(9) -0.0040(9)
C5' C 0.0083(13) 0.0124(12) 0.0121(11) -0.0022(10) -0.0003(10) -0.0005(10)
C6' C 0.0141(14) 0.0131(13) 0.0153(12) -0.0019(11) -0.0031(11) -0.0037(11)
C8' C 0.0184(14) 0.0195(14) 0.0179(12) 0.0007(11) -0.0023(11) -0.0046(11)
C9' C 0.0312(18) 0.0427(18) 0.0288(15) 0.0016(15) -0.0054(14) -0.0198(13)
C10' C 0.0320(18) 0.048(2) 0.0264(15) -0.0043(16) 0.0001(14) -0.0016(14)
C11' C 0.0339(19) 0.0437(19) 0.0346(17) 0.0162(16) -0.0095(15) -0.0063(15)
C12' C 0.0174(15) 0.0194(14) 0.0226(14) -0.0034(12) 0.0044(11) 0.0058(11)
C13' C 0.0092(12) 0.0115(12) 0.0122(11) -0.0038(11) -0.0011(10) -0.0029(10)
C14' C 0.0131(14) 0.0147(13) 0.0148(12) -0.0006(11) -0.0003(10) -0.0010(10)
C15' C 0.0149(14) 0.0159(13) 0.0188(12) 0.0038(11) -0.0020(11) -0.0016(10)
C16' C 0.0189(14) 0.0163(13) 0.0186(12) 0.0047(11) -0.0031(11) -0.0013(10)
C17' C 0.0358(19) 0.0260(15) 0.0252(14) 0.0029(14) 0.0013(13) -0.0052(12)
C18' C 0.0283(17) 0.0285(16) 0.0302(15) -0.0098(14) 0.0054(13) -0.0043(13)
C19' C 0.0341(18) 0.0287(15) 0.0166(12) 0.0083(14) -0.0052(13) 0.0025(11)
C20' C 0.0135(16) 0.0235(17) 0.0342(17) -0.0015(13) 0.0042(13) -0.0105(14)
C21' C 0.0097(13) 0.0095(13) 0.0163(12) -0.0043(10) -0.0031(10) -0.0032(10)
C22' C 0.0145(14) 0.0067(12) 0.0211(13) 0.0001(10) -0.0046(11) -0.0042(10)
C7' C 0.0165(14) 0.0141(13) 0.0210(13) -0.0011(11) -0.0004(11) -0.0060(11)
C15 C 0.0190(15) 0.0119(13) 0.0224(13) -0.0039(11) -0.0074(12) -0.0002(11)

NSEM

Chemical data

Structural Formula Sum: C22 H38 S2 Si2 [ Help ]

Formula weight: 422.8 Da [ 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 2xab;2ybc;2zac [ Help ]

Space group nb.: 19 [ Help ]

Symmetry operations of the space group: [ 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: 7.7849(4) Å [ Help ]

b: 10.5146(5) Å [ Help ]

c: 31.2712(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2559.7(2) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 80665 [ Help ]

θ(min) for cell determination: 2.5 ° [ Help ]

θ(max) for cell determination: 35.0 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.306 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.78 [ Help ]

Maximum transmission factor: 0.81 [ Help ]

Refinement details

Total nb. of reflections: 11125 [ Help ]

Nb. of observed reflections: 10833 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0267 [ Help ]

wR(obs): 0.0399 [ Help ]

R(all): 0.0280 [ Help ]

wR(all): 0.0400 [ Help ]

S(all): 2.72 [ Help ]

S(obs): 2.75 [ Help ]

Nb. of reflections: 11125 [ Help ]

Nb. of parameters: 236 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 152 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0052 [ Help ]

Δ/σ(mean): 0.0003 [ Help ]

Δρ(max): 0.33 e_Å-3 [ Help ]

Δρ(min): -0.28 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 4896 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.03(3) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
S1 S 0.31980(3) 0.13191(2) 0.966480(8) Uani 0.01959(6) 4 1 d . . .
S2 S 0.42766(4) -0.18580(2) 1.013392(7) Uani 0.01960(6) 4 1 d . . .
Si1 Si 0.62095(3) 0.36183(2) 0.852907(7) Uani 0.01126(6) 4 1 d . . .
Si2 Si 0.58464(3) -0.26250(2) 1.167524(7) Uani 0.01138(6) 4 1 d . . .
C1 C 0.51165(12) 0.05694(8) 0.98191(3) Uani 0.0137(2) 4 1 d . . .
C2 C 0.65741(12) 0.08312(8) 0.96038(3) Uani 0.0156(2) 4 1 d . . .
C3 C 0.66058(11) 0.16972(8) 0.92544(3) Uani 0.0149(2) 4 1 d . . .
C4 C 0.65625(11) 0.24438(8) 0.89564(3) Uani 0.0150(2) 4 1 d . . .
C5 C 0.57399(15) 0.51746(9) 0.87892(3) Uani 0.0210(2) 4 1 d . . .
C6 C 0.81656(12) 0.37560(9) 0.81894(3) Uani 0.0198(2) 4 1 d . . .
C7 C 0.43273(12) 0.30347(8) 0.82011(3) Uani 0.0149(2) 4 1 d . . .
C8 C 0.27671(13) 0.28141(10) 0.84927(4) Uani 0.0238(3) 4 1 d . . .
C9 C 0.47868(15) 0.17811(10) 0.79778(4) Uani 0.0246(3) 4 1 d . . .
C10 C 0.38554(15) 0.40383(10) 0.78635(4) Uani 0.0267(3) 4 1 d . . .
C11 C 0.15980(13) 0.07253(10) 1.00315(3) Uani 0.0217(3) 4 1 d . . .
C12 C 0.51395(11) -0.03211(8) 1.01867(3) Uani 0.0132(2) 4 1 d . . .
C13 C 0.57667(13) 0.00640(8) 1.05691(3) Uani 0.0150(2) 4 1 d . . .
C14 C 0.58212(12) -0.07488(8) 1.09330(3) Uani 0.0140(2) 4 1 d . . .
C15 C 0.58584(12) -0.14501(8) 1.12401(3) Uani 0.01438(19) 4 1 d . . .
C16 C 0.81091(13) -0.31039(10) 1.17887(4) Uani 0.0228(3) 4 1 d . . .
C17 C 0.48757(15) -0.18925(9) 1.21607(3) Uani 0.0217(3) 4 1 d . . .
C18 C 0.45279(11) -0.40215(7) 1.14844(3) Uani 0.0134(2) 4 1 d . . .
C19 C 0.53857(13) -0.46278(9) 1.10924(3) Uani 0.0197(2) 4 1 d . . .
C20 C 0.27156(12) -0.35929(10) 1.13670(4) Uani 0.0243(3) 4 1 d . . .
C21 C 0.44214(14) -0.50147(9) 1.18440(3) Uani 0.0223(3) 4 1 d . . .
C22 C 0.42036(16) -0.20946(10) 0.95631(3) Uani 0.0237(3) 4 1 d . . .
H2 H 0.762168 0.042114 0.968871 Uiso 0.0187 4 1 d . . .
H13 H 0.619086 0.091762 1.0596 Uiso 0.018 4 1 d . . .
H51 H 0.560229 0.581693 0.857371 Uiso 0.0252 4 1 d . . .
H52 H 0.470165 0.510688 0.895325 Uiso 0.0252 4 1 d . . .
H53 H 0.667379 0.540164 0.897454 Uiso 0.0252 4 1 d . . .
H61 H 0.789393 0.42229 0.793441 Uiso 0.0237 4 1 d . . .
H62 H 0.904823 0.419436 0.834508 Uiso 0.0237 4 1 d . . .
H63 H 0.856308 0.292157 0.811361 Uiso 0.0237 4 1 d . . .
H161 H 0.811641 -0.378246 1.199413 Uiso 0.0273 4 1 d . . .
H162 H 0.864564 -0.338637 1.152913 Uiso 0.0273 4 1 d . . .
H163 H 0.872941 -0.238937 1.190129 Uiso 0.0273 4 1 d . . .
H171 H 0.470166 -0.253531 1.237433 Uiso 0.026 4 1 d . . .
H172 H 0.563276 -0.124994 1.227042 Uiso 0.026 4 1 d . . .
H173 H 0.379227 -0.15146 1.208749 Uiso 0.026 4 1 d . . .
H81 H 0.237255 0.361474 0.860279 Uiso 0.0285 4 1 d . . .
H82 H 0.186324 0.241879 0.833161 Uiso 0.0285 4 1 d . . .
H83 H 0.30906 0.22708 0.872592 Uiso 0.0285 4 1 d . . .
H91 H 0.512649 0.116444 0.818784 Uiso 0.0295 4 1 d . . .
H92 H 0.380463 0.147189 0.782405 Uiso 0.0295 4 1 d . . .
H93 H 0.571674 0.192246 0.778193 Uiso 0.0295 4 1 d . . .
H101 H 0.364474 0.483854 0.800171 Uiso 0.0321 4 1 d . . .
H102 H 0.478628 0.412947 0.76645 Uiso 0.0321 4 1 d . . .
H103 H 0.28406 0.377381 0.771349 Uiso 0.0321 4 1 d . . .
H191 H 0.652662 -0.48963 1.116601 Uiso 0.0236 4 1 d . . .
H192 H 0.472625 -0.535 1.100119 Uiso 0.0236 4 1 d . . .
H193 H 0.544073 -0.401631 1.086486 Uiso 0.0236 4 1 d . . .
H201 H 0.217415 -0.322156 1.16129 Uiso 0.0292 4 1 d . . .
H202 H 0.277349 -0.297454 1.114156 Uiso 0.0292 4 1 d . . .
H203 H 0.205911 -0.431296 1.127256 Uiso 0.0292 4 1 d . . .
H211 H 0.556005 -0.52461 1.19325 Uiso 0.0268 4 1 d . . .
H212 H 0.38075 -0.466276 1.208248 Uiso 0.0268 4 1 d . . .
H213 H 0.383 -0.575577 1.174157 Uiso 0.0268 4 1 d . . .
H111 H 0.054953 0.119323 0.999468 Uiso 0.0261 4 1 d . . .
H112 H 0.139313 -0.015933 0.997516 Uiso 0.0261 4 1 d . . .
H113 H 0.200019 0.082599 1.031971 Uiso 0.0261 4 1 d . . .
H221 H 0.348167 -0.280987 0.949901 Uiso 0.0285 4 1 d . . .
H222 H 0.374774 -0.134702 0.942833 Uiso 0.0285 4 1 d . . .
H223 H 0.534249 -0.225307 0.945816 Uiso 0.0285 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
S1 S 0.01709(9) 0.02357(11) 0.01810(11) 0.00327(8) -0.00015(8) 0.00759(8)
S2 S 0.03032(12) 0.01448(9) 0.01399(10) -0.00688(9) -0.00140(9) 0.00100(7)
Si1 Si 0.01318(10) 0.00958(9) 0.01102(10) 0.00007(7) -0.00039(8) 0.00175(8)
Si2 Si 0.01431(10) 0.01065(9) 0.00919(10) 0.00030(8) -0.00048(8) 0.00210(7)
C1 C 0.0176(4) 0.0137(3) 0.0099(4) -0.0009(3) -0.0020(3) 0.0016(3)
C2 C 0.0169(4) 0.0168(4) 0.0131(4) 0.0005(3) -0.0004(3) 0.0052(3)
C3 C 0.0148(3) 0.0173(3) 0.0125(4) 0.0001(3) 0.0002(3) 0.0027(3)
C4 C 0.0159(4) 0.0152(3) 0.0137(4) 0.0006(3) -0.0002(3) 0.0012(3)
C5 C 0.0248(4) 0.0150(4) 0.0233(5) 0.0021(3) -0.0049(4) -0.0041(3)
C6 C 0.0196(4) 0.0187(4) 0.0210(4) -0.0022(3) 0.0036(3) 0.0047(3)
C7 C 0.0169(4) 0.0120(3) 0.0159(4) 0.0008(3) -0.0039(3) 0.0000(3)
C8 C 0.0149(4) 0.0263(4) 0.0301(5) -0.0034(3) -0.0017(4) -0.0008(4)
C9 C 0.0280(5) 0.0192(4) 0.0266(5) 0.0025(4) -0.0054(4) -0.0087(4)
C10 C 0.0303(5) 0.0252(5) 0.0248(5) 0.0013(4) -0.0134(4) 0.0062(4)
C11 C 0.0190(4) 0.0255(4) 0.0207(5) 0.0012(4) 0.0038(3) -0.0009(3)
C12 C 0.0151(3) 0.0131(3) 0.0114(4) -0.0009(3) -0.0011(3) 0.0024(3)
C13 C 0.0202(4) 0.0133(3) 0.0116(4) -0.0031(3) -0.0027(3) 0.0026(3)
C14 C 0.0173(3) 0.0139(3) 0.0109(4) -0.0016(3) -0.0020(3) 0.0004(3)
C15 C 0.0181(3) 0.0130(3) 0.0121(4) -0.0014(3) -0.0004(3) 0.0006(3)
C16 C 0.0165(4) 0.0246(4) 0.0272(5) 0.0001(3) -0.0052(4) 0.0052(4)
C17 C 0.0346(5) 0.0179(4) 0.0125(4) 0.0003(4) 0.0022(4) -0.0003(3)
C18 C 0.0138(3) 0.0102(3) 0.0163(4) 0.0001(2) 0.0021(3) 0.0007(3)
C19 C 0.0241(4) 0.0169(4) 0.0180(4) -0.0016(3) 0.0037(3) -0.0049(3)
C20 C 0.0156(4) 0.0189(4) 0.0385(6) 0.0005(3) -0.0049(4) -0.0026(4)
C21 C 0.0287(5) 0.0143(4) 0.0239(5) -0.0016(3) 0.0082(4) 0.0047(3)
C22 C 0.0323(5) 0.0214(4) 0.0175(4) -0.0024(4) -0.0050(4) -0.0054(3)

TSEM

Chemical data

Structural Formula Sum: C20 H28 S3 Si2 [ Help ]

Formula weight: 420.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): I2/c [ Help ]

Space group name (Hall): -I [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z+1/2
8 x+1/2,-y+1/2,z

a: 34.443(3) Å [ Help ]

b: 6.7415(4) Å [ Help ]

c: 10.1978(8) Å [ Help ]

α: 90 ° [ Help ]

β: 96.889(5) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2350.8(3) Å3 [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 5646 [ Help ]

θ(min) for cell determination: 2.4 ° [ Help ]

θ(max) for cell determination: 30.1 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.419 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS [ Help ]

Minimum transmission factor: 0.97 [ Help ]

Maximum transmission factor: 1.00 [ Help ]

Refinement details

Total nb. of reflections: 3045 [ Help ]

Nb. of observed reflections: 2366 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0780 [ Help ]

wR(obs): 0.0608 [ Help ]

R(all): 0.1095 [ Help ]

wR(all): 0.0625 [ Help ]

S(all): 2.56 [ Help ]

S(obs): 2.84 [ Help ]

Nb. of reflections: 3045 [ Help ]

Nb. of parameters: 115 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 56 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0265 [ Help ]

Δ/σ(mean): 0.0048 [ Help ]

Δρ(max): 1.53 e_Å-3 [ Help ]

Δρ(min): -1.41 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Si1 Si -0.17864(4) -0.36480(15) 0.68787(12) Uani 0.0154(3) 8 1 d . . .
S1 S 0 -0.22083(19) 0.25 Uani 0.0152(4) 4 1 d . . .
S2 S -0.08137(3) -0.10021(14) 0.35864(10) Uani 0.0170(3) 8 1 d . . .
C1 C -0.02870(12) -0.3979(6) 0.3133(4) Uani 0.0123(12) 8 1 d . . .
C2 C -0.01647(11) -0.5848(6) 0.2847(4) Uani 0.0151(12) 8 1 d . . .
C3 C -0.06067(12) -0.3398(5) 0.3859(4) Uani 0.0122(11) 8 1 d . . .
C4 C -0.07320(11) -0.4556(6) 0.4803(4) Uani 0.0154(13) 8 1 d . . .
C5 C -0.10600(12) -0.4149(5) 0.5489(4) Uani 0.0155(12) 8 1 d . . .
C6 C -0.13393(12) -0.3922(6) 0.6078(4) Uani 0.0149(12) 8 1 d . . .
C7 C -0.19606(13) -0.6184(6) 0.7226(5) Uani 0.0300(16) 8 1 d . . .
C8 C -0.16822(12) -0.2209(6) 0.8438(4) Uani 0.0208(13) 8 1 d . . .
C9 C -0.21539(14) -0.2299(8) 0.5731(5) Uani 0.0333(17) 8 1 d . . .
C10 C -0.09552(13) -0.0950(6) 0.1823(4) Uani 0.0235(14) 8 1 d . . .
H2 H -0.029085 -0.703636 0.309605 Uiso 0.0181 8 1 d . . .
H4 H -0.058824 -0.575155 0.503069 Uiso 0.0185 8 1 d . . .
H71 H -0.220878 -0.60969 0.756175 Uiso 0.0361 8 1 d . . .
H72 H -0.198861 -0.694786 0.64255 Uiso 0.0361 8 1 d . . .
H73 H -0.177451 -0.681535 0.786874 Uiso 0.0361 8 1 d . . .
H81 H -0.191167 -0.217735 0.888635 Uiso 0.0249 8 1 d . . .
H82 H -0.147198 -0.282719 0.899423 Uiso 0.0249 8 1 d . . .
H83 H -0.160904 -0.087883 0.823657 Uiso 0.0249 8 1 d . . .
H91 H -0.237127 -0.193175 0.618695 Uiso 0.0399 8 1 d . . .
H92 H -0.203698 -0.112647 0.541497 Uiso 0.0399 8 1 d . . .
H93 H -0.224351 -0.314004 0.499707 Uiso 0.0399 8 1 d . . .
H101 H -0.108871 0.027068 0.158395 Uiso 0.0282 8 1 d . . .
H102 H -0.072614 -0.104701 0.137528 Uiso 0.0282 8 1 d . . .
H103 H -0.112592 -0.204705 0.15728 Uiso 0.0282 8 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Si1 Si 0.0132(6) 0.0181(5) 0.0160(6) -0.0025(5) 0.0065(6) -0.0005(5)
S1 S 0.0179(8) 0.0113(6) 0.0184(7) 0 0.0101(8) 0
S2 S 0.0253(6) 0.0114(5) 0.0160(5) 0.0038(5) 0.0095(5) 0.0006(4)
C1 C 0.013(2) 0.016(2) 0.0083(18) 0.0002(18) 0.0018(17) 0.0011(17)
C2 C 0.013(2) 0.015(2) 0.017(2) -0.0028(16) 0.0019(16) 0.0011(16)
C3 C 0.015(2) 0.0075(17) 0.014(2) -0.0009(16) 0.0017(17) -0.0026(15)
C4 C 0.013(2) 0.016(2) 0.019(2) 0.0015(16) 0.0065(18) 0.0000(18)
C5 C 0.020(2) 0.0131(19) 0.014(2) -0.0021(18) 0.0060(19) 0.0020(16)
C6 C 0.020(2) 0.0089(19) 0.016(2) -0.0018(17) 0.0042(18) -0.0007(16)
C7 C 0.033(3) 0.025(2) 0.035(3) -0.015(2) 0.017(2) -0.007(2)
C8 C 0.019(2) 0.024(2) 0.020(2) -0.0024(19) 0.0071(19) -0.0006(18)
C9 C 0.022(3) 0.053(3) 0.026(3) 0.009(2) 0.007(2) 0.000(2)
C10 C 0.027(3) 0.025(2) 0.019(2) 0.009(2) 0.0055(18) 0.0035(18)