Superspace description of trimethyltin hydroxide at T = 100 K
Authors:Dey, Somnath; Schoenleber, Andreas; Mondal, Swastik; van Smaalen, Sander
Journal:Zeitschrift fur Kristallographie-Crystalline Materials 231(7) 427-434 (2016)
DOI:https://doi.org/10.1515/zkri-2016-1952
B-IncStrDB ID: 12152EjxBep Entry date: 2016-08-09 Last revision: 2021-12-12
I
Chemical data
Structural Formula Sum: C3 H10 O1 Sn1 [ Help ]
Formula weight: 180.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: P21212(00γ)00s [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2,x3,x4+1/2 |
| 3 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 4 | x1+1/2,-x2+1/2,-x3,-x4 |
a: 6.65189(17) Å [ Help ]
b: 10.6664(2) Å [ Help ]
c: 4.14518(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 294.106(14) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.500000 |
Z: 2 [ Help ]
Cell determination reflection Nb.: 3276 [ Help ]
θ(min) for cell determination: 2.41244 ° [ Help ]
θ(max) for cell determination: 29.47209 ° [ Help ]
Cell measurement temperature: 100.0(3) K [ Help ]
μ: 2.192 mm-1 [ Help ]
Absorption correction type: multi-scan [ Help ]
Absorption correction remarks: (SADABS; Sheldrick, 2008) [ Help ]
Minimum transmission factor: 0.3016 [ Help ]
Maximum transmission factor: 0.4317 [ Help ]
Refinement details
Total nb. of reflections: 3273 [ Help ]
Nb. of observed reflections: 3174 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.0215 [ Help ]
wR(obs): 0.0326 [ Help ]
R(all): 0.0221 [ Help ]
wR(all): 0.0328 [ Help ]
S(all): 1.91 [ Help ]
S(obs): 1.92 [ Help ]
Nb. of reflections: 3273 [ Help ]
Nb. of parameters: 50 [ Help ]
Number of restraints: 2 [ Help ]
Number of constraints: 51 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Δ/σ(max): 0.0006 [ Help ]
Δ/σ(mean): 0.0000 [ Help ]
Δρ(max): 1.57 e_Å-3 [ Help ]
Δρ(min): -1.00 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Absolute structure remarks: 1371 of Friedel pairs used in the refinement [ Help ]
Flack parameter: 0.30(4) [ Help ]
Structural Information
Average Structure: (Show/hide table) [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.006728(10) | -0.002114(6) | 0.17590(2) | Uani | 0.01394(3) | 4 | 0.5 | d | ? | ? | ? |
| O1 | O | 0.10310(17) | -0.03232(12) | -0.3254(2) | Uani | 0.0240(3) | 4 | 0.5 | d | ? | ? | ? |
| C1 | C | 0.31222(19) | 0.00470(16) | 0.3333(3) | Uani | 0.0248(4) | 4 | 0.5 | d | ? | ? | ? |
| C2 | C | -0.1419(2) | 0.16551(13) | 0.0340(3) | Uani | 0.0224(3) | 4 | 0.5 | d | ? | ? | ? |
| C3 | C | -0.1459(2) | -0.17811(13) | 0.1764(4) | Uani | 0.0248(4) | 4 | 0.5 | d | ? | ? | ? |
| H1o1 | H | 0.187(3) | -0.0887(14) | -0.334(2) | Uiso | 0.036 | 4 | 0.5 | d | ? | ? | ? |
| H1c1 | H | 0.391055 | 0.050326 | 0.178854 | Uiso | 0.0373 | 4 | 0.5 | d | ? | ? | ? |
| H2c1 | H | 0.31928 | 0.045887 | 0.538897 | Uiso | 0.0373 | 4 | 0.5 | d | ? | ? | ? |
| H3c1 | H | 0.363665 | -0.079044 | 0.352859 | Uiso | 0.0373 | 4 | 0.5 | d | ? | ? | ? |
| H1c2 | H | -0.107784 | 0.184926 | -0.185381 | Uiso | 0.0337 | 4 | 0.5 | d | ? | ? | ? |
| H2c2 | H | -0.284699 | 0.1542 | 0.051638 | Uiso | 0.0337 | 4 | 0.5 | d | ? | ? | ? |
| H3c2 | H | -0.100481 | 0.233096 | 0.171727 | Uiso | 0.0337 | 4 | 0.5 | d | ? | ? | ? |
| H1c3 | H | -0.273851 | -0.169024 | 0.280994 | Uiso | 0.0372 | 4 | 0.5 | d | ? | ? | ? |
| H2c3 | H | -0.165936 | -0.205563 | -0.041803 | Uiso | 0.0372 | 4 | 0.5 | d | ? | ? | ? |
| H3c3 | H | -0.066616 | -0.238921 | 0.290247 | Uiso | 0.0372 | 4 | 0.5 | d | ? | ? | ? |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Sn1 | Sn | 0.01527(5) | 0.01497(6) | 0.01158(6) | 0.00005(4) | -0.000738(18) | 0.00040(2) |
| O1 | O | 0.0231(5) | 0.0336(6) | 0.0152(4) | 0.0086(5) | 0.0014(3) | 0.0015(3) |
| C1 | C | 0.0184(5) | 0.0304(9) | 0.0258(7) | -0.0001(8) | -0.0025(4) | -0.0013(5) |
| C2 | C | 0.0232(6) | 0.0201(6) | 0.0241(6) | 0.0033(5) | 0.0010(5) | 0.0027(5) |
| C3 | C | 0.0251(6) | 0.0214(6) | 0.0280(6) | -0.0046(5) | 0.0000(6) | 0.0000(5) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Sn1 | 0.09067(10) | 0.5 |
| O1 | -0.16 | 0.5 |
| C1 | 0.16937(18) | 0.5 |
| C2 | 0.01973(19) | 0.5 |
| C3 | 0.0909(2) | 0.5 |
| H1o1 | -0.1645(11) | 0.5 |
| H1c1 | 0.0922 | 0.5 |
| H2c1 | 0.2722 | 0.5 |
| H3c1 | 0.1792 | 0.5 |
| H1c2 | -0.09 | 0.5 |
| H2c2 | 0.0285 | 0.5 |
| H3c2 | 0.0886 | 0.5 |
| H1c3 | 0.1432 | 0.5 |
| H2c3 | -0.0182 | 0.5 |
| H3c3 | 0.1478 | 0.5 |