Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680100126X/cf6038sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680100126X/cf6038Isup2.hkl |
CCDC reference: 159706
The title compound was prepared by refluxing a suspension of 10 mmol dibutyltin oxide in a solution of 2-thiophenic acid in a mixture of 150 ml chloroform and 50 ml e thanol for 5 h. The product was distilled off and evaporated under vacuum. Crystals suitable for structure determination were obtained from an ethanol solution.
The two thiophene rings are disordered. The resolution of the data did not allow for distinguishing two distinct positions for the S and C atoms. Only one peak was found for each atom in the difference map. Thus, a C and an S atom were refined sharing the same position and the same displacement parameters, and just refining the site-occupation factor of the respective C and S atoms in order to determine the ratio of the different orientations, which turned out to be 0.644 (3) for S13 and C16, 0.810 (3) for S23 and C26, 0.760 (3) for S13A and C16A, and 0.904 (3) for S23A and C26A. All H atoms were located by difference Fourier synthesis and refined with fixed individual displacement parameters [U(H) = 1.2Ueq(C) or U(H) = 1.5 Ueq(Cmethyl)] using a riding model with aromatic C—H = 0.95 Å, methyl C—H = 0.98 Å or methylene C—H = 0.99 Å.
Data collection: SMART (Siemens, 1995); cell refinement: SMART; data reduction: SAINT (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.
[Sn(C4H9)2(C5H3O2S)2] | F(000) = 1968 |
Mr = 487.18 | Dx = 1.529 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 18.238 (2) Å | Cell parameters from 507 reflections |
b = 21.984 (3) Å | θ = 2–25° |
c = 10.586 (1) Å | µ = 1.42 mm−1 |
β = 94.051 (6)° | T = 173 K |
V = 4233.8 (8) Å3 | Plate, colourless |
Z = 8 | 0.50 × 0.40 × 0.20 mm |
Siemens CCD three-circle diffractometer | 10902 independent reflections |
Radiation source: fine-focus sealed tube | 9631 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
ω scans | θmax = 29.7°, θmin = 1.5° |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996) | h = −24→22 |
Tmin = 0.537, Tmax = 0.764 | k = −30→30 |
76863 measured reflections | l = −13→14 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.024 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.061 | H-atom parameters constrained |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0258P)2 + 2.4763P] where P = (Fo2 + 2Fc2)/3 |
10902 reflections | (Δ/σ)max = 0.005 |
455 parameters | Δρmax = 0.40 e Å−3 |
0 restraints | Δρmin = −0.78 e Å−3 |
[Sn(C4H9)2(C5H3O2S)2] | V = 4233.8 (8) Å3 |
Mr = 487.18 | Z = 8 |
Monoclinic, P21/c | Mo Kα radiation |
a = 18.238 (2) Å | µ = 1.42 mm−1 |
b = 21.984 (3) Å | T = 173 K |
c = 10.586 (1) Å | 0.50 × 0.40 × 0.20 mm |
β = 94.051 (6)° |
Siemens CCD three-circle diffractometer | 10902 independent reflections |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996) | 9631 reflections with I > 2σ(I) |
Tmin = 0.537, Tmax = 0.764 | Rint = 0.023 |
76863 measured reflections |
R[F2 > 2σ(F2)] = 0.024 | 0 restraints |
wR(F2) = 0.061 | H-atom parameters constrained |
S = 1.13 | Δρmax = 0.40 e Å−3 |
10902 reflections | Δρmin = −0.78 e Å−3 |
455 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sn1 | 0.501346 (7) | 0.549230 (5) | 0.697233 (11) | 0.02574 (4) | |
C1 | 0.55128 (12) | 0.61700 (9) | 0.58945 (19) | 0.0357 (4) | |
H1A | 0.5796 | 0.5967 | 0.5250 | 0.043* | |
H1B | 0.5121 | 0.6413 | 0.5440 | 0.043* | |
C2 | 0.60231 (13) | 0.65987 (10) | 0.6663 (2) | 0.0434 (5) | |
H2A | 0.5758 | 0.6774 | 0.7361 | 0.052* | |
H2B | 0.6448 | 0.6365 | 0.7043 | 0.052* | |
C3 | 0.63022 (16) | 0.71117 (12) | 0.5863 (3) | 0.0624 (8) | |
H3A | 0.5877 | 0.7347 | 0.5489 | 0.075* | |
H3B | 0.6563 | 0.6936 | 0.5159 | 0.075* | |
C4 | 0.6820 (2) | 0.75408 (17) | 0.6622 (5) | 0.1042 (15) | |
H4A | 0.6980 | 0.7864 | 0.6068 | 0.156* | |
H4B | 0.7250 | 0.7313 | 0.6973 | 0.156* | |
H4C | 0.6564 | 0.7721 | 0.7315 | 0.156* | |
C5 | 0.40527 (11) | 0.49600 (9) | 0.71251 (18) | 0.0314 (4) | |
H5A | 0.3661 | 0.5117 | 0.6516 | 0.038* | |
H5B | 0.4159 | 0.4537 | 0.6878 | 0.038* | |
C6 | 0.37637 (11) | 0.49528 (9) | 0.84445 (18) | 0.0306 (4) | |
H6A | 0.4167 | 0.4832 | 0.9069 | 0.037* | |
H6B | 0.3607 | 0.5369 | 0.8661 | 0.037* | |
C7 | 0.31183 (12) | 0.45182 (10) | 0.8547 (2) | 0.0375 (4) | |
H7A | 0.2716 | 0.4635 | 0.7916 | 0.045* | |
H7B | 0.3276 | 0.4101 | 0.8344 | 0.045* | |
C8 | 0.28321 (15) | 0.45226 (13) | 0.9853 (2) | 0.0549 (6) | |
H8A | 0.2421 | 0.4237 | 0.9877 | 0.082* | |
H8B | 0.2664 | 0.4933 | 1.0050 | 0.082* | |
H8C | 0.3226 | 0.4401 | 1.0480 | 0.082* | |
C11 | 0.46916 (10) | 0.62570 (8) | 0.88453 (17) | 0.0278 (4) | |
O11 | 0.51788 (7) | 0.58315 (6) | 0.88488 (12) | 0.0302 (3) | |
O12 | 0.42940 (8) | 0.63754 (6) | 0.78720 (13) | 0.0328 (3) | |
C12 | 0.46302 (11) | 0.65913 (8) | 1.00314 (18) | 0.0302 (4) | |
S13 | 0.40735 (5) | 0.71787 (3) | 1.01286 (8) | 0.0433 (2) | 0.644 (3) |
C13 | 0.40735 (5) | 0.71787 (3) | 1.01286 (8) | 0.0433 (2) | 0.356 (3) |
H13 | 0.3745 | 0.7375 | 0.9523 | 0.052* | 0.356 (3) |
C14 | 0.42816 (16) | 0.73016 (11) | 1.1604 (3) | 0.0594 (7) | |
H14 | 0.4069 | 0.7622 | 1.2057 | 0.071* | |
C15 | 0.47784 (17) | 0.69185 (14) | 1.2145 (2) | 0.0582 (7) | |
H15 | 0.4935 | 0.6945 | 1.3018 | 0.070* | |
C16 | 0.50737 (7) | 0.64471 (5) | 1.13063 (10) | 0.0449 (4) | 0.644 (3) |
H16 | 0.5434 | 0.6142 | 1.1497 | 0.054* | 0.644 (3) |
S16 | 0.50737 (7) | 0.64471 (5) | 1.13063 (10) | 0.0449 (4) | 0.356 (3) |
C21 | 0.59713 (10) | 0.45790 (8) | 0.66479 (18) | 0.0286 (4) | |
O21 | 0.58977 (8) | 0.49180 (6) | 0.76250 (13) | 0.0340 (3) | |
O22 | 0.55689 (8) | 0.46560 (6) | 0.56619 (13) | 0.0356 (3) | |
C22 | 0.65352 (10) | 0.41046 (9) | 0.67363 (19) | 0.0307 (4) | |
S23 | 0.70905 (4) | 0.40042 (3) | 0.80543 (7) | 0.0449 (2) | 0.810 (3) |
C23 | 0.70905 (4) | 0.40042 (3) | 0.80543 (7) | 0.0449 (2) | 0.190 (3) |
H23 | 0.7139 | 0.4205 | 0.8850 | 0.054* | 0.190 (3) |
C24 | 0.75216 (14) | 0.34224 (12) | 0.7443 (3) | 0.0581 (7) | |
H24 | 0.7907 | 0.3204 | 0.7893 | 0.070* | |
C25 | 0.72720 (13) | 0.32879 (11) | 0.6244 (3) | 0.0525 (6) | |
H25 | 0.7473 | 0.2966 | 0.5777 | 0.063* | |
C26 | 0.66775 (8) | 0.36677 (7) | 0.57191 (14) | 0.0429 (5) | 0.810 (3) |
H26 | 0.6432 | 0.3642 | 0.4899 | 0.051* | 0.810 (3) |
S26 | 0.66775 (8) | 0.36677 (7) | 0.57191 (14) | 0.0429 (5) | 0.190 (3) |
Sn1A | 0.029665 (7) | 0.565324 (6) | 0.163891 (13) | 0.03255 (4) | |
C1A | −0.07450 (12) | 0.60125 (11) | 0.1006 (2) | 0.0453 (5) | |
H1A1 | −0.0985 | 0.5726 | 0.0385 | 0.054* | |
H1A2 | −0.1054 | 0.6035 | 0.1737 | 0.054* | |
C2A | −0.07283 (15) | 0.66212 (15) | 0.0414 (4) | 0.0878 (12) | |
H2A1 | −0.0415 | 0.6594 | −0.0310 | 0.105* | |
H2A2 | −0.0481 | 0.6902 | 0.1039 | 0.105* | |
C3A | −0.14330 (15) | 0.69036 (14) | −0.0050 (4) | 0.0681 (8) | |
H3A1 | −0.1680 | 0.6623 | −0.0676 | 0.082* | |
H3A2 | −0.1747 | 0.6930 | 0.0673 | 0.082* | |
C4A | −0.1417 (2) | 0.75031 (19) | −0.0630 (6) | 0.144 (3) | |
H4A1 | −0.1920 | 0.7633 | −0.0883 | 0.215* | |
H4A2 | −0.1130 | 0.7486 | −0.1378 | 0.215* | |
H4A3 | −0.1190 | 0.7794 | −0.0020 | 0.215* | |
C5A | 0.09980 (12) | 0.49052 (10) | 0.2132 (2) | 0.0404 (5) | |
H5A1 | 0.0699 | 0.4529 | 0.2077 | 0.048* | |
H5A2 | 0.1366 | 0.4873 | 0.1491 | 0.048* | |
C6A | 0.14039 (13) | 0.49262 (11) | 0.3428 (2) | 0.0466 (5) | |
H6A1 | 0.1046 | 0.4902 | 0.4087 | 0.056* | |
H6A2 | 0.1669 | 0.5318 | 0.3533 | 0.056* | |
C7A | 0.19533 (16) | 0.44001 (13) | 0.3604 (3) | 0.0564 (7) | |
H7A1 | 0.1691 | 0.4012 | 0.3428 | 0.068* | |
H7A2 | 0.2330 | 0.4443 | 0.2981 | 0.068* | |
C8A | 0.2326 (2) | 0.43768 (18) | 0.4907 (4) | 0.0972 (14) | |
H8A1 | 0.2665 | 0.4030 | 0.4970 | 0.146* | |
H8A2 | 0.1956 | 0.4330 | 0.5528 | 0.146* | |
H8A3 | 0.2601 | 0.4754 | 0.5076 | 0.146* | |
C11A | 0.02769 (11) | 0.61650 (10) | 0.39223 (19) | 0.0362 (4) | |
O11A | 0.06495 (8) | 0.63297 (6) | 0.29839 (13) | 0.0355 (3) | |
O12A | −0.01238 (10) | 0.57071 (8) | 0.38301 (16) | 0.0483 (4) | |
C12A | 0.03493 (12) | 0.65429 (10) | 0.50643 (19) | 0.0378 (4) | |
S13A | 0.08783 (4) | 0.71696 (3) | 0.51435 (7) | 0.0455 (2) | 0.760 (3) |
C13A | 0.08783 (4) | 0.71696 (3) | 0.51435 (7) | 0.0455 (2) | 0.240 (3) |
H13A | 0.1176 | 0.7364 | 0.4562 | 0.055* | 0.240 (3) |
C14A | 0.06871 (17) | 0.73209 (13) | 0.6612 (2) | 0.0577 (7) | |
H14A | 0.0888 | 0.7659 | 0.7078 | 0.069* | |
C15A | 0.02224 (19) | 0.69224 (17) | 0.7086 (2) | 0.0711 (9) | |
H15A | 0.0091 | 0.6954 | 0.7936 | 0.085* | |
C16A | −0.00750 (12) | 0.64397 (9) | 0.62584 (16) | 0.0715 (7) | 0.760 (3) |
H16A | −0.0434 | 0.6141 | 0.6412 | 0.086* | 0.760 (3) |
S16A | −0.00750 (12) | 0.64397 (9) | 0.62584 (16) | 0.0715 (7) | 0.240 (3) |
C21A | 0.10004 (11) | 0.58179 (9) | −0.04998 (19) | 0.0328 (4) | |
O21A | 0.10536 (8) | 0.61338 (7) | 0.05319 (13) | 0.0362 (3) | |
O22A | 0.05288 (8) | 0.54076 (7) | −0.06439 (15) | 0.0413 (3) | |
C22A | 0.15133 (10) | 0.59471 (9) | −0.14670 (19) | 0.0330 (4) | |
S23A | 0.21863 (3) | 0.64827 (3) | −0.12090 (6) | 0.04180 (19) | 0.904 (3) |
C23A | 0.21863 (3) | 0.64827 (3) | −0.12090 (6) | 0.04180 (19) | 0.096 (3) |
H23A | 0.2331 | 0.6747 | −0.0525 | 0.050* | 0.096 (3) |
C24A | 0.24926 (13) | 0.63554 (13) | −0.2657 (2) | 0.0500 (6) | |
H24A | 0.2899 | 0.6565 | −0.2967 | 0.060* | |
C25A | 0.21049 (14) | 0.59288 (12) | −0.3330 (2) | 0.0489 (6) | |
H25A | 0.2209 | 0.5816 | −0.4165 | 0.059* | |
C26A | 0.15167 (11) | 0.56576 (11) | −0.26722 (19) | 0.0543 (7) | 0.904 (3) |
H26A | 0.1193 | 0.5345 | −0.2985 | 0.065* | 0.904 (3) |
S26A | 0.15167 (11) | 0.56576 (11) | −0.26722 (19) | 0.0543 (7) | 0.096 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sn1 | 0.03083 (7) | 0.02344 (6) | 0.02275 (6) | 0.00177 (5) | 0.00043 (4) | −0.00081 (4) |
C1 | 0.0463 (12) | 0.0294 (10) | 0.0324 (10) | −0.0031 (8) | 0.0089 (8) | 0.0009 (8) |
C2 | 0.0410 (12) | 0.0384 (11) | 0.0516 (13) | −0.0084 (9) | 0.0099 (10) | −0.0066 (10) |
C3 | 0.0619 (16) | 0.0400 (13) | 0.090 (2) | −0.0107 (12) | 0.0353 (15) | −0.0032 (13) |
C4 | 0.078 (2) | 0.065 (2) | 0.173 (4) | −0.0387 (19) | 0.035 (3) | −0.020 (2) |
C5 | 0.0357 (10) | 0.0308 (9) | 0.0272 (9) | −0.0038 (7) | −0.0013 (7) | −0.0010 (7) |
C6 | 0.0335 (10) | 0.0274 (9) | 0.0309 (9) | −0.0027 (7) | 0.0021 (7) | −0.0014 (7) |
C7 | 0.0365 (11) | 0.0371 (11) | 0.0385 (11) | −0.0075 (8) | −0.0008 (8) | −0.0019 (8) |
C8 | 0.0497 (14) | 0.0688 (17) | 0.0472 (14) | −0.0256 (12) | 0.0101 (11) | −0.0021 (12) |
C11 | 0.0332 (9) | 0.0220 (8) | 0.0287 (9) | −0.0038 (7) | 0.0063 (7) | −0.0003 (7) |
O11 | 0.0373 (7) | 0.0269 (6) | 0.0263 (6) | 0.0048 (5) | 0.0014 (5) | −0.0046 (5) |
O12 | 0.0386 (7) | 0.0272 (7) | 0.0325 (7) | 0.0009 (5) | 0.0008 (6) | 0.0023 (5) |
C12 | 0.0367 (10) | 0.0229 (8) | 0.0322 (9) | −0.0017 (7) | 0.0105 (8) | −0.0024 (7) |
S13 | 0.0495 (5) | 0.0311 (4) | 0.0503 (5) | 0.0073 (3) | 0.0109 (3) | −0.0054 (3) |
C13 | 0.0495 (5) | 0.0311 (4) | 0.0503 (5) | 0.0073 (3) | 0.0109 (3) | −0.0054 (3) |
C14 | 0.0703 (17) | 0.0368 (12) | 0.0757 (18) | −0.0063 (12) | 0.0369 (15) | −0.0236 (12) |
C15 | 0.0755 (18) | 0.0691 (18) | 0.0314 (11) | −0.0183 (15) | 0.0132 (11) | −0.0107 (11) |
C16 | 0.0619 (8) | 0.0368 (6) | 0.0372 (6) | 0.0022 (5) | 0.0116 (5) | −0.0058 (4) |
S16 | 0.0619 (8) | 0.0368 (6) | 0.0372 (6) | 0.0022 (5) | 0.0116 (5) | −0.0058 (4) |
C21 | 0.0300 (9) | 0.0246 (9) | 0.0313 (9) | 0.0002 (7) | 0.0035 (7) | −0.0010 (7) |
O21 | 0.0373 (7) | 0.0322 (7) | 0.0316 (7) | 0.0084 (6) | −0.0039 (6) | −0.0061 (5) |
O22 | 0.0429 (8) | 0.0348 (7) | 0.0284 (7) | 0.0072 (6) | −0.0026 (6) | −0.0011 (5) |
C22 | 0.0284 (9) | 0.0271 (9) | 0.0365 (10) | 0.0003 (7) | 0.0022 (7) | 0.0005 (7) |
S23 | 0.0462 (4) | 0.0408 (4) | 0.0456 (4) | 0.0116 (3) | −0.0120 (3) | −0.0041 (3) |
C23 | 0.0462 (4) | 0.0408 (4) | 0.0456 (4) | 0.0116 (3) | −0.0120 (3) | −0.0041 (3) |
C24 | 0.0419 (13) | 0.0422 (13) | 0.088 (2) | 0.0109 (10) | −0.0114 (13) | 0.0051 (13) |
C25 | 0.0421 (13) | 0.0398 (13) | 0.0779 (18) | 0.0056 (10) | 0.0205 (12) | −0.0118 (12) |
C26 | 0.0455 (8) | 0.0404 (8) | 0.0442 (8) | 0.0057 (6) | 0.0126 (6) | −0.0024 (6) |
S26 | 0.0455 (8) | 0.0404 (8) | 0.0442 (8) | 0.0057 (6) | 0.0126 (6) | −0.0024 (6) |
Sn1A | 0.02985 (7) | 0.03253 (7) | 0.03535 (7) | −0.00594 (5) | 0.00273 (5) | −0.00042 (5) |
C1A | 0.0316 (11) | 0.0509 (13) | 0.0532 (13) | −0.0024 (9) | 0.0020 (9) | −0.0016 (10) |
C2A | 0.0365 (14) | 0.0596 (18) | 0.164 (4) | −0.0089 (13) | −0.0137 (18) | 0.039 (2) |
C3A | 0.0424 (14) | 0.0568 (17) | 0.104 (2) | 0.0032 (12) | −0.0052 (14) | 0.0003 (16) |
C4A | 0.064 (2) | 0.080 (3) | 0.280 (7) | −0.004 (2) | −0.038 (3) | 0.071 (4) |
C5A | 0.0438 (12) | 0.0347 (11) | 0.0421 (11) | −0.0014 (9) | −0.0015 (9) | −0.0031 (9) |
C6A | 0.0466 (13) | 0.0453 (13) | 0.0461 (13) | 0.0032 (10) | −0.0095 (10) | −0.0071 (10) |
C7A | 0.0564 (16) | 0.0546 (15) | 0.0560 (15) | 0.0120 (12) | −0.0110 (12) | −0.0079 (12) |
C8A | 0.108 (3) | 0.089 (3) | 0.086 (3) | 0.043 (2) | −0.049 (2) | −0.020 (2) |
C11A | 0.0346 (10) | 0.0390 (11) | 0.0352 (10) | 0.0021 (8) | 0.0042 (8) | 0.0051 (8) |
O11A | 0.0391 (8) | 0.0361 (7) | 0.0320 (7) | −0.0064 (6) | 0.0069 (6) | −0.0028 (6) |
O12A | 0.0497 (9) | 0.0487 (9) | 0.0477 (9) | −0.0125 (7) | 0.0112 (7) | 0.0037 (7) |
C12A | 0.0365 (11) | 0.0433 (12) | 0.0337 (10) | 0.0093 (9) | 0.0039 (8) | 0.0049 (8) |
S13A | 0.0467 (4) | 0.0476 (4) | 0.0419 (4) | 0.0067 (3) | 0.0010 (3) | −0.0110 (3) |
C13A | 0.0467 (4) | 0.0476 (4) | 0.0419 (4) | 0.0067 (3) | 0.0010 (3) | −0.0110 (3) |
C14A | 0.0727 (18) | 0.0550 (15) | 0.0430 (13) | 0.0248 (14) | −0.0130 (12) | −0.0125 (11) |
C15A | 0.087 (2) | 0.099 (2) | 0.0282 (12) | 0.0326 (19) | 0.0104 (13) | 0.0042 (13) |
C16A | 0.0938 (15) | 0.0734 (12) | 0.0461 (9) | −0.0015 (10) | −0.0046 (9) | 0.0101 (8) |
S16A | 0.0938 (15) | 0.0734 (12) | 0.0461 (9) | −0.0015 (10) | −0.0046 (9) | 0.0101 (8) |
C21A | 0.0285 (9) | 0.0359 (10) | 0.0337 (10) | −0.0002 (8) | 0.0003 (7) | −0.0001 (8) |
O21A | 0.0358 (7) | 0.0380 (8) | 0.0351 (7) | −0.0086 (6) | 0.0052 (6) | −0.0039 (6) |
O22A | 0.0366 (8) | 0.0437 (8) | 0.0435 (8) | −0.0115 (6) | 0.0034 (6) | −0.0056 (7) |
C22A | 0.0275 (9) | 0.0363 (10) | 0.0347 (10) | 0.0010 (7) | −0.0005 (7) | 0.0011 (8) |
S23A | 0.0353 (3) | 0.0528 (4) | 0.0372 (3) | −0.0112 (2) | 0.0016 (2) | 0.0018 (2) |
C23A | 0.0353 (3) | 0.0528 (4) | 0.0372 (3) | −0.0112 (2) | 0.0016 (2) | 0.0018 (2) |
C24A | 0.0380 (12) | 0.0670 (16) | 0.0459 (13) | −0.0030 (11) | 0.0095 (10) | 0.0089 (11) |
C25A | 0.0487 (13) | 0.0594 (15) | 0.0394 (12) | 0.0071 (11) | 0.0095 (10) | 0.0016 (11) |
C26A | 0.0463 (11) | 0.0716 (15) | 0.0456 (11) | 0.0115 (9) | 0.0076 (8) | 0.0075 (9) |
S26A | 0.0463 (11) | 0.0716 (15) | 0.0456 (11) | 0.0115 (9) | 0.0076 (8) | 0.0075 (9) |
Sn1—C1 | 2.1209 (19) | Sn1A—C1A | 2.122 (2) |
Sn1—C5 | 2.1227 (19) | Sn1A—C5A | 2.126 (2) |
Sn1—O11 | 2.1233 (13) | Sn1A—O11A | 2.1268 (14) |
Sn1—O21 | 2.1248 (13) | Sn1A—O21A | 2.1503 (14) |
Sn1—O22 | 2.5553 (14) | Sn1A—O12A | 2.4967 (17) |
Sn1—O12 | 2.5641 (14) | Sn1A—O22A | 2.5407 (16) |
C1—C2 | 1.519 (3) | C1A—C2A | 1.479 (4) |
C1—H1A | 0.990 | C1A—H1A1 | 0.990 |
C1—H1B | 0.990 | C1A—H1A2 | 0.990 |
C2—C3 | 1.519 (3) | C2A—C3A | 1.480 (4) |
C2—H2A | 0.990 | C2A—H2A1 | 0.990 |
C2—H2B | 0.990 | C2A—H2A2 | 0.990 |
C3—C4 | 1.523 (4) | C3A—C4A | 1.455 (5) |
C3—H3A | 0.990 | C3A—H3A1 | 0.990 |
C3—H3B | 0.990 | C3A—H3A2 | 0.990 |
C4—H4A | 0.980 | C4A—H4A1 | 0.980 |
C4—H4B | 0.980 | C4A—H4A2 | 0.980 |
C4—H4C | 0.980 | C4A—H4A3 | 0.980 |
C5—C6 | 1.527 (3) | C5A—C6A | 1.513 (3) |
C5—H5A | 0.990 | C5A—H5A1 | 0.990 |
C5—H5B | 0.990 | C5A—H5A2 | 0.990 |
C6—C7 | 1.526 (3) | C6A—C7A | 1.533 (3) |
C6—H6A | 0.990 | C6A—H6A1 | 0.990 |
C6—H6B | 0.990 | C6A—H6A2 | 0.990 |
C7—C8 | 1.512 (3) | C7A—C8A | 1.495 (4) |
C7—H7A | 0.990 | C7A—H7A1 | 0.990 |
C7—H7B | 0.990 | C7A—H7A2 | 0.990 |
C8—H8A | 0.980 | C8A—H8A1 | 0.980 |
C8—H8B | 0.980 | C8A—H8A2 | 0.980 |
C8—H8C | 0.980 | C8A—H8A3 | 0.980 |
C11—O12 | 1.245 (2) | C11A—O12A | 1.244 (3) |
C11—O11 | 1.290 (2) | C11A—O11A | 1.294 (2) |
C11—C12 | 1.466 (2) | C11A—C12A | 1.465 (3) |
C12—C16 | 1.556 (2) | C12A—C16A | 1.545 (3) |
C12—S13 | 1.650 (2) | C12A—S13A | 1.681 (2) |
S13—C14 | 1.604 (3) | S13A—C14A | 1.651 (3) |
C14—C15 | 1.336 (4) | C14A—C15A | 1.341 (5) |
C14—H14 | 0.950 | C14A—H14A | 0.950 |
C15—C16 | 1.490 (3) | C15A—C16A | 1.456 (4) |
C15—H15 | 0.950 | C15A—H15A | 0.950 |
C16—H16 | 0.950 | C16A—H16A | 0.950 |
C21—O22 | 1.244 (2) | C21A—O22A | 1.248 (2) |
C21—O21 | 1.290 (2) | C21A—O21A | 1.292 (2) |
C21—C22 | 1.463 (3) | C21A—C22A | 1.463 (3) |
C22—C26 | 1.480 (2) | C22A—C26A | 1.426 (3) |
C22—S23 | 1.680 (2) | C22A—S23A | 1.709 (2) |
S23—C24 | 1.656 (3) | S23A—C24A | 1.692 (3) |
C24—C25 | 1.351 (4) | C24A—C25A | 1.348 (4) |
C24—H24 | 0.950 | C24A—H24A | 0.950 |
C25—C26 | 1.448 (3) | C25A—C26A | 1.448 (3) |
C25—H25 | 0.950 | C25A—H25A | 0.950 |
C26—H26 | 0.950 | C26A—H26A | 0.950 |
C1—Sn1—C5 | 144.73 (8) | C5A—Sn1A—O11A | 103.18 (7) |
C1—Sn1—O11 | 102.62 (7) | C1A—Sn1A—O21A | 103.88 (8) |
C5—Sn1—O11 | 100.71 (6) | C5A—Sn1A—O21A | 96.64 (8) |
C1—Sn1—O21 | 104.33 (7) | O11A—Sn1A—O21A | 81.13 (5) |
C5—Sn1—O21 | 105.02 (7) | C1A—Sn1A—O12A | 87.08 (8) |
O11—Sn1—O21 | 81.38 (5) | C5A—Sn1A—O12A | 91.57 (8) |
C1—Sn1—O22 | 90.67 (7) | O11A—Sn1A—O12A | 56.16 (5) |
C5—Sn1—O22 | 90.33 (6) | O21A—Sn1A—O12A | 137.24 (5) |
O11—Sn1—O22 | 136.47 (5) | C1A—Sn1A—O22A | 89.10 (8) |
O21—Sn1—O22 | 55.12 (5) | C5A—Sn1A—O22A | 86.07 (7) |
C1—Sn1—O12 | 85.32 (7) | O11A—Sn1A—O22A | 136.26 (5) |
C5—Sn1—O12 | 86.69 (6) | O21A—Sn1A—O22A | 55.22 (5) |
O11—Sn1—O12 | 55.19 (5) | O12A—Sn1A—O22A | 167.55 (5) |
O21—Sn1—O12 | 136.53 (5) | C2A—C1A—Sn1A | 115.21 (17) |
O22—Sn1—O12 | 168.34 (4) | C2A—C1A—H1A1 | 108.5 |
C2—C1—Sn1 | 114.70 (14) | Sn1A—C1A—H1A1 | 108.5 |
C2—C1—H1A | 108.6 | C2A—C1A—H1A2 | 108.5 |
Sn1—C1—H1A | 108.6 | Sn1A—C1A—H1A2 | 108.5 |
C2—C1—H1B | 108.6 | H1A1—C1A—H1A2 | 107.5 |
Sn1—C1—H1B | 108.6 | C1A—C2A—C3A | 118.5 (2) |
H1A—C1—H1B | 107.6 | C1A—C2A—H2A1 | 107.7 |
C3—C2—C1 | 112.3 (2) | C3A—C2A—H2A1 | 107.7 |
C3—C2—H2A | 109.1 | C1A—C2A—H2A2 | 107.7 |
C1—C2—H2A | 109.1 | C3A—C2A—H2A2 | 107.7 |
C3—C2—H2B | 109.1 | H2A1—C2A—H2A2 | 107.1 |
C1—C2—H2B | 109.1 | C4A—C3A—C2A | 118.5 (3) |
H2A—C2—H2B | 107.9 | C4A—C3A—H3A1 | 107.7 |
C2—C3—C4 | 112.7 (3) | C2A—C3A—H3A1 | 107.7 |
C2—C3—H3A | 109.1 | C4A—C3A—H3A2 | 107.7 |
C4—C3—H3A | 109.1 | C2A—C3A—H3A2 | 107.7 |
C2—C3—H3B | 109.1 | H3A1—C3A—H3A2 | 107.1 |
C4—C3—H3B | 109.1 | C3A—C4A—H4A1 | 109.5 |
H3A—C3—H3B | 107.8 | C3A—C4A—H4A2 | 109.5 |
C3—C4—H4A | 109.5 | H4A1—C4A—H4A2 | 109.5 |
C3—C4—H4B | 109.5 | C3A—C4A—H4A3 | 109.5 |
H4A—C4—H4B | 109.5 | H4A1—C4A—H4A3 | 109.5 |
C3—C4—H4C | 109.5 | H4A2—C4A—H4A3 | 109.5 |
H4A—C4—H4C | 109.5 | C6A—C5A—Sn1A | 116.52 (15) |
H4B—C4—H4C | 109.5 | C6A—C5A—H5A1 | 108.2 |
C6—C5—Sn1 | 114.55 (12) | Sn1A—C5A—H5A1 | 108.2 |
C6—C5—H5A | 108.6 | C6A—C5A—H5A2 | 108.2 |
Sn1—C5—H5A | 108.6 | Sn1A—C5A—H5A2 | 108.2 |
C6—C5—H5B | 108.6 | H5A1—C5A—H5A2 | 107.3 |
Sn1—C5—H5B | 108.6 | C5A—C6A—C7A | 111.1 (2) |
H5A—C5—H5B | 107.6 | C5A—C6A—H6A1 | 109.4 |
C7—C6—C5 | 112.90 (16) | C7A—C6A—H6A1 | 109.4 |
C7—C6—H6A | 109.0 | C5A—C6A—H6A2 | 109.4 |
C5—C6—H6A | 109.0 | C7A—C6A—H6A2 | 109.4 |
C7—C6—H6B | 109.0 | H6A1—C6A—H6A2 | 108.0 |
C5—C6—H6B | 109.0 | C8A—C7A—C6A | 112.9 (2) |
H6A—C6—H6B | 107.8 | C8A—C7A—H7A1 | 109.0 |
C8—C7—C6 | 112.26 (17) | C6A—C7A—H7A1 | 109.0 |
C8—C7—H7A | 109.2 | C8A—C7A—H7A2 | 109.0 |
C6—C7—H7A | 109.2 | C6A—C7A—H7A2 | 109.0 |
C8—C7—H7B | 109.2 | H7A1—C7A—H7A2 | 107.8 |
C6—C7—H7B | 109.2 | C7A—C8A—H8A1 | 109.5 |
H7A—C7—H7B | 107.9 | C7A—C8A—H8A2 | 109.5 |
C7—C8—H8A | 109.5 | H8A1—C8A—H8A2 | 109.5 |
C7—C8—H8B | 109.5 | C7A—C8A—H8A3 | 109.5 |
H8A—C8—H8B | 109.5 | H8A1—C8A—H8A3 | 109.5 |
C7—C8—H8C | 109.5 | H8A2—C8A—H8A3 | 109.5 |
H8A—C8—H8C | 109.5 | O12A—C11A—O11A | 120.2 (2) |
H8B—C8—H8C | 109.5 | O12A—C11A—C12A | 122.81 (19) |
O12—C11—O11 | 120.99 (17) | O11A—C11A—C12A | 116.95 (19) |
O12—C11—C12 | 121.93 (17) | O12A—C11A—Sn1A | 68.48 (12) |
O11—C11—C12 | 117.08 (17) | O11A—C11A—Sn1A | 51.78 (10) |
C11—O11—Sn1 | 101.52 (11) | C12A—C11A—Sn1A | 168.58 (15) |
C11—O12—Sn1 | 82.28 (11) | C11A—O11A—Sn1A | 99.66 (12) |
C11—C12—C16 | 125.04 (15) | C11A—O12A—Sn1A | 83.91 (12) |
C11—C12—S13 | 122.02 (15) | C11A—C12A—C16A | 124.80 (19) |
C16—C12—S13 | 112.94 (12) | C11A—C12A—S13A | 121.59 (16) |
C14—S13—C12 | 95.06 (13) | C16A—C12A—S13A | 113.49 (15) |
C15—C14—S13 | 114.70 (19) | C14A—S13A—C12A | 93.06 (14) |
C15—C14—H14 | 122.6 | C15A—C14A—S13A | 113.7 (2) |
S13—C14—H14 | 122.6 | C15A—C14A—H14A | 123.2 |
C14—C15—C16 | 116.5 (2) | S13A—C14A—H14A | 123.2 |
C14—C15—H15 | 121.8 | C14A—C15A—C16A | 118.0 (2) |
C16—C15—H15 | 121.8 | C14A—C15A—H15A | 121.0 |
C15—C16—C12 | 100.80 (15) | C16A—C15A—H15A | 121.0 |
C15—C16—H16 | 129.6 | C15A—C16A—C12A | 101.4 (2) |
C12—C16—H16 | 129.6 | C15A—C16A—H16A | 129.3 |
O22—C21—O21 | 120.37 (17) | C12A—C16A—H16A | 129.3 |
O22—C21—C22 | 121.39 (17) | O22A—C21A—O21A | 120.10 (18) |
O21—C21—C22 | 118.24 (17) | O22A—C21A—C22A | 121.60 (18) |
C21—O21—Sn1 | 101.67 (11) | O21A—C21A—C22A | 118.28 (17) |
C21—O22—Sn1 | 82.85 (11) | C21A—O21A—Sn1A | 100.59 (12) |
C21—C22—C26 | 125.09 (16) | C21A—O22A—Sn1A | 83.68 (12) |
C21—C22—S23 | 121.78 (15) | C26A—C22A—C21A | 125.66 (19) |
C26—C22—S23 | 113.12 (13) | C26A—C22A—S23A | 113.71 (16) |
C24—S23—C22 | 92.99 (12) | C21A—C22A—S23A | 120.64 (15) |
C25—C24—S23 | 113.47 (19) | C24A—S23A—C22A | 91.18 (11) |
C25—C24—H24 | 123.3 | C25A—C24A—S23A | 113.57 (19) |
S23—C24—H24 | 123.3 | C25A—C24A—H24A | 123.2 |
C24—C25—C26 | 115.3 (2) | S23A—C24A—H24A | 123.2 |
C24—C25—H25 | 122.3 | C24A—C25A—C26A | 114.3 (2) |
C26—C25—H25 | 122.3 | C24A—C25A—H25A | 122.9 |
C25—C26—C22 | 105.09 (16) | C26A—C25A—H25A | 122.9 |
C25—C26—H26 | 127.5 | C22A—C26A—C25A | 107.3 (2) |
C22—C26—H26 | 127.5 | C22A—C26A—H26A | 126.4 |
C1A—Sn1A—C5A | 151.09 (9) | C25A—C26A—H26A | 126.4 |
C1A—Sn1A—O11A | 99.96 (8) | ||
C5—Sn1—C1—C2 | 146.55 (15) | O21A—Sn1A—C5A—C6A | 98.79 (18) |
O11—Sn1—C1—C2 | 16.27 (17) | O12A—Sn1A—C5A—C6A | −39.16 (18) |
O21—Sn1—C1—C2 | −67.91 (16) | O22A—Sn1A—C5A—C6A | 153.08 (18) |
O22—Sn1—C1—C2 | −121.94 (16) | Sn1A—C5A—C6A—C7A | −173.53 (18) |
O12—Sn1—C1—C2 | 69.03 (16) | C5A—C6A—C7A—C8A | −175.7 (3) |
Sn1—C1—C2—C3 | −174.13 (16) | C1A—Sn1A—C11A—O12A | 76.97 (14) |
C1—C2—C3—C4 | −179.5 (2) | C5A—Sn1A—C11A—O12A | −76.69 (14) |
C1—Sn1—C5—C6 | −131.66 (15) | O11A—Sn1A—C11A—O12A | −178.4 (2) |
O11—Sn1—C5—C6 | −0.92 (15) | O21A—Sn1A—C11A—O12A | −176.96 (12) |
O21—Sn1—C5—C6 | 82.93 (14) | O22A—Sn1A—C11A—O12A | 176.26 (19) |
O22—Sn1—C5—C6 | 136.73 (14) | C1A—Sn1A—C11A—O11A | −104.59 (13) |
O12—Sn1—C5—C6 | −54.56 (14) | C5A—Sn1A—C11A—O11A | 101.76 (13) |
Sn1—C5—C6—C7 | −174.48 (14) | O21A—Sn1A—C11A—O11A | 1.48 (14) |
C5—C6—C7—C8 | −179.2 (2) | O12A—Sn1A—C11A—O11A | 178.4 (2) |
O12—C11—O11—Sn1 | −1.7 (2) | O22A—Sn1A—C11A—O11A | −5.3 (3) |
C12—C11—O11—Sn1 | 178.39 (13) | C1A—Sn1A—C11A—C12A | −95.0 (8) |
C1—Sn1—O11—C11 | 75.91 (12) | C5A—Sn1A—C11A—C12A | 111.4 (7) |
C5—Sn1—O11—C11 | −77.45 (12) | O11A—Sn1A—C11A—C12A | 9.6 (7) |
O21—Sn1—O11—C11 | 178.77 (12) | O21A—Sn1A—C11A—C12A | 11.1 (8) |
O22—Sn1—O11—C11 | −179.43 (10) | O12A—Sn1A—C11A—C12A | −171.9 (8) |
O12—Sn1—O11—C11 | 0.84 (10) | O22A—Sn1A—C11A—C12A | 4.3 (9) |
O11—C11—O12—Sn1 | 1.36 (16) | O12A—C11A—O11A—Sn1A | 1.7 (2) |
C12—C11—O12—Sn1 | −178.69 (17) | C12A—C11A—O11A—Sn1A | −177.87 (15) |
C1—Sn1—O12—C11 | −109.76 (12) | C1A—Sn1A—O11A—C11A | 78.75 (14) |
C5—Sn1—O12—C11 | 104.62 (11) | C5A—Sn1A—O11A—C11A | −83.79 (14) |
O11—Sn1—O12—C11 | −0.86 (10) | O21A—Sn1A—O11A—C11A | −178.59 (13) |
O21—Sn1—O12—C11 | −3.83 (14) | O12A—Sn1A—O11A—C11A | −0.87 (12) |
O22—Sn1—O12—C11 | −180.0 (2) | O22A—Sn1A—O11A—C11A | 177.99 (11) |
O12—C11—C12—C16 | 176.28 (16) | O11A—C11A—O12A—Sn1A | −1.42 (19) |
O11—C11—C12—C16 | −3.8 (3) | C12A—C11A—O12A—Sn1A | 178.11 (19) |
O12—C11—C12—S13 | −4.6 (3) | C1A—Sn1A—O12A—C11A | −103.16 (14) |
O11—C11—C12—S13 | 175.40 (14) | C5A—Sn1A—O12A—C11A | 105.75 (14) |
C11—C12—S13—C14 | 179.81 (17) | O11A—Sn1A—O12A—C11A | 0.90 (12) |
C16—C12—S13—C14 | −0.94 (16) | O21A—Sn1A—O12A—C11A | 4.21 (17) |
C12—S13—C14—C15 | −0.1 (2) | O22A—Sn1A—O12A—C11A | −175.4 (2) |
S13—C14—C15—C16 | 1.1 (3) | O12A—C11A—C12A—C16A | −2.4 (3) |
C14—C15—C16—C12 | −1.6 (3) | O11A—C11A—C12A—C16A | 177.12 (18) |
C11—C12—C16—C15 | −179.26 (19) | Sn1A—C11A—C12A—C16A | 168.6 (6) |
S13—C12—C16—C15 | 1.51 (18) | O12A—C11A—C12A—S13A | −178.35 (17) |
O22—C21—O21—Sn1 | 0.8 (2) | O11A—C11A—C12A—S13A | 1.2 (3) |
C22—C21—O21—Sn1 | −179.00 (14) | Sn1A—C11A—C12A—S13A | −7.3 (9) |
C1—Sn1—O21—C21 | −80.99 (13) | C11A—C12A—S13A—C14A | −179.62 (18) |
C5—Sn1—O21—C21 | 79.24 (13) | C16A—C12A—S13A—C14A | 4.02 (17) |
O11—Sn1—O21—C21 | 178.10 (12) | C12A—S13A—C14A—C15A | −0.8 (2) |
O22—Sn1—O21—C21 | −0.39 (11) | S13A—C14A—C15A—C16A | −2.9 (3) |
O12—Sn1—O21—C21 | −179.44 (10) | C14A—C15A—C16A—C12A | 5.3 (3) |
O21—C21—O22—Sn1 | −0.63 (17) | C11A—C12A—C16A—C15A | 178.2 (2) |
C22—C21—O22—Sn1 | 179.13 (17) | S13A—C12A—C16A—C15A | −5.6 (2) |
C1—Sn1—O22—C21 | 107.48 (12) | O22A—C21A—O21A—Sn1A | 7.0 (2) |
C5—Sn1—O22—C21 | −107.78 (12) | C22A—C21A—O21A—Sn1A | −171.80 (15) |
O11—Sn1—O22—C21 | −1.77 (15) | C1A—Sn1A—O21A—C21A | −82.59 (14) |
O21—Sn1—O22—C21 | 0.40 (11) | C5A—Sn1A—O21A—C21A | 76.89 (13) |
O12—Sn1—O22—C21 | 177.2 (2) | O11A—Sn1A—O21A—C21A | 179.26 (13) |
O22—C21—C22—C26 | −1.5 (3) | O12A—Sn1A—O21A—C21A | 176.47 (11) |
O21—C21—C22—C26 | 178.26 (17) | O22A—Sn1A—O21A—C21A | −3.62 (11) |
O22—C21—C22—S23 | 178.98 (15) | O21A—C21A—O22A—Sn1A | −5.87 (18) |
O21—C21—C22—S23 | −1.3 (3) | C22A—C21A—O22A—Sn1A | 172.90 (18) |
C21—C22—S23—C24 | 179.18 (18) | C1A—Sn1A—O22A—C21A | 111.35 (14) |
C26—C22—S23—C24 | −0.39 (17) | C5A—Sn1A—O22A—C21A | −97.17 (13) |
C22—S23—C24—C25 | 0.5 (2) | O11A—Sn1A—O22A—C21A | 7.83 (16) |
S23—C24—C25—C26 | −0.5 (3) | O21A—Sn1A—O22A—C21A | 3.71 (11) |
C24—C25—C26—C22 | 0.2 (3) | O12A—Sn1A—O22A—C21A | −176.6 (2) |
C21—C22—C26—C25 | −179.36 (19) | O22A—C21A—C22A—C26A | 3.4 (3) |
S23—C22—C26—C25 | 0.20 (19) | O21A—C21A—C22A—C26A | −177.80 (19) |
C5A—Sn1A—C1A—C2A | −156.5 (3) | O22A—C21A—C22A—S23A | −176.37 (16) |
O11A—Sn1A—C1A—C2A | 60.6 (3) | O21A—C21A—C22A—S23A | 2.4 (3) |
O21A—Sn1A—C1A—C2A | −22.6 (3) | C26A—C22A—S23A—C24A | 0.42 (17) |
O12A—Sn1A—C1A—C2A | 115.5 (3) | C21A—C22A—S23A—C24A | −179.78 (18) |
O22A—Sn1A—C1A—C2A | −76.3 (3) | C22A—S23A—C24A—C25A | 0.4 (2) |
Sn1A—C1A—C2A—C3A | −179.9 (3) | S23A—C24A—C25A—C26A | −1.2 (3) |
C1A—C2A—C3A—C4A | 179.9 (4) | C21A—C22A—C26A—C25A | 179.1 (2) |
C1A—Sn1A—C5A—C6A | −126.0 (2) | S23A—C22A—C26A—C25A | −1.1 (2) |
O11A—Sn1A—C5A—C6A | 16.38 (19) | C24A—C25A—C26A—C22A | 1.4 (3) |
Experimental details
Crystal data | |
Chemical formula | [Sn(C4H9)2(C5H3O2S)2] |
Mr | 487.18 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 173 |
a, b, c (Å) | 18.238 (2), 21.984 (3), 10.586 (1) |
β (°) | 94.051 (6) |
V (Å3) | 4233.8 (8) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.42 |
Crystal size (mm) | 0.50 × 0.40 × 0.20 |
Data collection | |
Diffractometer | Siemens CCD three-circle diffractometer |
Absorption correction | Empirical (using intensity measurements) (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.537, 0.764 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 76863, 10902, 9631 |
Rint | 0.023 |
(sin θ/λ)max (Å−1) | 0.698 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.024, 0.061, 1.13 |
No. of reflections | 10902 |
No. of parameters | 455 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.40, −0.78 |
Computer programs: SMART (Siemens, 1995), SMART, SAINT (Siemens, 1995), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), XP in SHELXTL-Plus (Sheldrick, 1991), SHELXL97.
Sn1—O11 | 2.1233 (13) | Sn1A—O11A | 2.1268 (14) |
Sn1—O21 | 2.1248 (13) | Sn1A—O21A | 2.1503 (14) |
Sn1—O22 | 2.5553 (14) | Sn1A—O12A | 2.4967 (17) |
Sn1—O12 | 2.5641 (14) | Sn1A—O22A | 2.5407 (16) |
Organotin carboxylates have been the subject of several investigations in recent years (Meriem et al., 1990; Meunier-Pieret et al., 1993; Gielen et al., 1995). They are of interest because of their potential pharmaceutical applications, especially their significant antitumoral activity (Meriem et al., 1991). We have performed the crystal structure determination of the title compound, (I), in order to determine its conformation. It crystallizes with two molecules in the asymmetric unit, which differ only in the orientation of one n-butyl group. The thiophenecarboxylate groups binding the same Sn atom are nearly coplanar and are asymmetrically chelating.