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The crystal structure of the title compound, [Sn(CH3)3(C15H10ClO2)]n, contains polymeric chains along the b axis. The geometry around the Sn atom is distorted trigonal bipyramidal, wherein three methyl groups are bonded to the Sn atom at equatorial positions with essentially identical bond distances [mean Sn—C = 2.119 (6) Å] and two O atoms of the carboxylate ligand are bonded asymmetrically with significantly different Sn—O distances of 2.159 (2) and 2.351 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021774/lh6264sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021774/lh6264Isup2.hkl
Contains datablock I

CCDC reference: 252758

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.034
  • wR factor = 0.079
  • Data-to-parameter ratio = 20.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT241_ALERT_2_B Check High U(eq) as Compared to Neighbors for O1
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.52 Ratio PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for Sn1 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C4 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.36
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Hooft, 1998); cell refinement: HKL DENZO (Otwinowski & Minor, 1997); data reduction: SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SAPI91 (Fan, 1991); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

catena-Poly[[trimethyltin(IV)]-µ-2-phenyl-3-(4-chlorophenyl)propenoato- κ2O:O'] top
Crystal data top
[Sn(CH3)3(C15H10ClO2)]F(000) = 840
Mr = 421.47Dx = 1.560 Mg m3
Monoclinic, P21/cMelting point: 389-391 K K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 9.350 (3) ÅCell parameters from 6771 reflections
b = 10.454 (3) Åθ = 3.0–27.5°
c = 18.902 (7) ŵ = 1.58 mm1
β = 103.764 (14)°T = 173 K
V = 1794.5 (10) Å3Block, colorless
Z = 40.20 × 0.17 × 0.12 mm
Data collection top
Nonius KappaCCD
diffractometer
4051 independent reflections
Radiation source: fine-focus sealed tube3038 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
ω and φ scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(SORTAV; Blessing, 1997)
h = 1212
Tmin = 0.743, Tmax = 0.833k = 1311
6771 measured reflectionsl = 2424
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.079H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.0297P)2 + 0.4273P]
where P = (Fo2 + 2Fc2)/3
4051 reflections(Δ/σ)max = 0.001
202 parametersΔρmax = 0.61 e Å3
0 restraintsΔρmin = 0.69 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sn10.52240 (2)0.216965 (19)0.259974 (11)0.02749 (9)
Cl11.05567 (11)0.03579 (9)0.80323 (5)0.0472 (2)
O10.6218 (4)0.0860 (2)0.34601 (13)0.0695 (10)
O20.5729 (3)0.1156 (2)0.32051 (13)0.0600 (8)
C10.6729 (4)0.3517 (3)0.32044 (19)0.0428 (9)
H1A0.77120.31320.33460.064*
H1B0.64090.37650.36420.064*
H1C0.67620.42760.29040.064*
C20.3099 (4)0.1961 (4)0.2785 (2)0.0558 (11)
H2A0.23830.18340.23190.084*
H2B0.28430.27320.30230.084*
H2C0.30830.12180.31000.084*
C30.5796 (4)0.1163 (3)0.17309 (18)0.0374 (8)
H3A0.66710.15550.16210.056*
H3B0.49750.12020.12980.056*
H3C0.60050.02680.18720.056*
C40.6261 (4)0.0309 (3)0.36253 (18)0.0348 (8)
C50.7055 (4)0.0630 (3)0.44025 (16)0.0282 (7)
C60.7564 (4)0.0331 (3)0.48548 (17)0.0340 (8)
H60.73830.11620.46490.041*
C70.7179 (4)0.2002 (3)0.46138 (16)0.0303 (8)
C80.6410 (5)0.2485 (3)0.50984 (18)0.0418 (9)
H80.57760.19400.52870.050*
C90.6558 (6)0.3751 (4)0.5308 (2)0.0596 (13)
H90.60210.40720.56380.072*
C100.7471 (6)0.4546 (4)0.5045 (2)0.0712 (17)
H100.75750.54150.51970.085*
C110.8235 (5)0.4095 (4)0.4564 (2)0.0563 (12)
H110.88580.46530.43770.068*
C120.8100 (4)0.2822 (3)0.43482 (19)0.0399 (9)
H120.86390.25100.40170.048*
C130.8365 (4)0.0299 (3)0.56253 (17)0.0320 (8)
C140.8229 (5)0.1336 (3)0.6056 (2)0.0530 (11)
H140.76540.20480.58420.064*
C150.8915 (5)0.1366 (4)0.67982 (19)0.0537 (11)
H150.87870.20790.70880.064*
C160.9768 (4)0.0362 (3)0.70999 (17)0.0322 (8)
C170.9988 (4)0.0660 (3)0.66778 (18)0.0377 (8)
H171.06180.13420.68890.045*
C180.9286 (4)0.0693 (3)0.59430 (18)0.0366 (8)
H180.94380.14010.56540.044*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.03482 (15)0.02258 (13)0.02282 (13)0.00065 (9)0.00242 (9)0.00168 (9)
Cl10.0426 (5)0.0646 (6)0.0285 (4)0.0043 (4)0.0033 (4)0.0027 (4)
O10.129 (3)0.0296 (14)0.0312 (14)0.0067 (15)0.0188 (16)0.0059 (12)
O20.096 (2)0.0322 (13)0.0335 (14)0.0110 (14)0.0207 (15)0.0042 (11)
C10.042 (2)0.0335 (18)0.045 (2)0.0013 (16)0.0036 (17)0.0133 (17)
C20.047 (3)0.069 (3)0.055 (3)0.012 (2)0.020 (2)0.019 (2)
C30.040 (2)0.0351 (18)0.0375 (19)0.0015 (15)0.0103 (17)0.0063 (15)
C40.043 (2)0.0309 (18)0.0295 (18)0.0055 (15)0.0063 (16)0.0012 (15)
C50.0318 (18)0.0274 (16)0.0238 (16)0.0015 (13)0.0033 (14)0.0003 (14)
C60.048 (2)0.0257 (17)0.0262 (17)0.0002 (14)0.0044 (16)0.0050 (14)
C70.040 (2)0.0259 (16)0.0189 (16)0.0019 (14)0.0058 (14)0.0005 (13)
C80.058 (3)0.0401 (19)0.0251 (18)0.0104 (17)0.0049 (17)0.0011 (15)
C90.098 (4)0.044 (2)0.028 (2)0.027 (2)0.003 (2)0.0104 (18)
C100.120 (5)0.025 (2)0.044 (3)0.005 (2)0.029 (3)0.0097 (19)
C110.068 (3)0.035 (2)0.050 (3)0.015 (2)0.018 (2)0.010 (2)
C120.047 (2)0.0343 (19)0.0321 (19)0.0048 (17)0.0026 (17)0.0054 (16)
C130.038 (2)0.0295 (17)0.0259 (17)0.0028 (14)0.0026 (15)0.0014 (14)
C140.078 (3)0.034 (2)0.036 (2)0.0123 (19)0.008 (2)0.0027 (17)
C150.080 (3)0.040 (2)0.032 (2)0.016 (2)0.003 (2)0.0102 (17)
C160.0288 (19)0.042 (2)0.0248 (17)0.0020 (14)0.0034 (14)0.0024 (15)
C170.0322 (19)0.045 (2)0.0322 (19)0.0065 (16)0.0001 (15)0.0002 (16)
C180.036 (2)0.0380 (18)0.0338 (19)0.0048 (15)0.0049 (16)0.0086 (15)
Geometric parameters (Å, º) top
Sn1—C22.110 (4)C6—H60.9500
Sn1—C12.123 (3)C7—C81.388 (5)
Sn1—C32.123 (3)C7—C121.390 (5)
Sn1—O12.159 (2)C8—C91.379 (5)
Sn1—O2i2.351 (2)C8—H80.9500
Cl1—C161.741 (3)C9—C101.369 (7)
O1—C41.260 (4)C9—H90.9500
O2—C41.214 (4)C10—C111.366 (7)
O2—Sn1ii2.351 (2)C10—H100.9500
C1—H1A0.9800C11—C121.389 (5)
C1—H1B0.9800C11—H110.9500
C1—H1C0.9800C12—H120.9500
C2—H2A0.9800C13—C141.379 (5)
C2—H2B0.9800C13—C181.390 (4)
C2—H2C0.9800C14—C151.398 (5)
C3—H3A0.9800C14—H140.9500
C3—H3B0.9800C15—C161.359 (5)
C3—H3C0.9800C15—H150.9500
C4—C51.517 (4)C16—C171.378 (5)
C5—C61.332 (4)C17—C181.388 (4)
C5—C71.486 (4)C17—H170.9500
C6—C131.471 (4)C18—H180.9500
C2—Sn1—C1120.62 (15)C13—C6—H6115.2
C2—Sn1—C3119.85 (14)C8—C7—C12118.5 (3)
C1—Sn1—C3119.24 (14)C8—C7—C5120.6 (3)
C2—Sn1—O193.60 (16)C12—C7—C5120.9 (3)
C1—Sn1—O184.47 (12)C9—C8—C7120.5 (4)
C3—Sn1—O197.24 (12)C9—C8—H8119.8
C2—Sn1—O2i87.59 (15)C7—C8—H8119.8
C1—Sn1—O2i87.43 (12)C10—C9—C8120.5 (4)
C3—Sn1—O2i89.69 (12)C10—C9—H9119.8
O1—Sn1—O2i171.21 (9)C8—C9—H9119.8
C4—O1—Sn1141.7 (2)C11—C10—C9120.2 (4)
C4—O2—Sn1ii178.0 (3)C11—C10—H10119.9
Sn1—C1—H1A109.5C9—C10—H10119.9
Sn1—C1—H1B109.5C10—C11—C12120.0 (4)
H1A—C1—H1B109.5C10—C11—H11120.0
Sn1—C1—H1C109.5C12—C11—H11120.0
H1A—C1—H1C109.5C11—C12—C7120.4 (4)
H1B—C1—H1C109.5C11—C12—H12119.8
Sn1—C2—H2A109.5C7—C12—H12119.8
Sn1—C2—H2B109.5C14—C13—C18117.8 (3)
H2A—C2—H2B109.5C14—C13—C6118.0 (3)
Sn1—C2—H2C109.5C18—C13—C6124.2 (3)
H2A—C2—H2C109.5C13—C14—C15121.7 (3)
H2B—C2—H2C109.5C13—C14—H14119.2
Sn1—C3—H3A109.5C15—C14—H14119.2
Sn1—C3—H3B109.5C16—C15—C14119.2 (3)
H3A—C3—H3B109.5C16—C15—H15120.4
Sn1—C3—H3C109.5C14—C15—H15120.4
H3A—C3—H3C109.5C15—C16—C17120.6 (3)
H3B—C3—H3C109.5C15—C16—Cl1119.4 (3)
O2—C4—O1124.2 (3)C17—C16—Cl1119.9 (3)
O2—C4—C5120.2 (3)C16—C17—C18119.9 (3)
O1—C4—C5115.7 (3)C16—C17—H17120.0
C6—C5—C7124.2 (3)C18—C17—H17120.0
C6—C5—C4118.2 (3)C17—C18—C13120.7 (3)
C7—C5—C4117.5 (3)C17—C18—H18119.6
C5—C6—C13129.7 (3)C13—C18—H18119.6
C5—C6—H6115.2
C2—Sn1—O1—C469.7 (5)C8—C9—C10—C110.7 (6)
C1—Sn1—O1—C4169.9 (5)C9—C10—C11—C120.8 (6)
C3—Sn1—O1—C451.0 (5)C10—C11—C12—C70.6 (6)
Sn1—O1—C4—O29.2 (7)C8—C7—C12—C110.2 (5)
Sn1—O1—C4—C5171.4 (3)C5—C7—C12—C11178.4 (3)
O2—C4—C5—C6177.0 (4)C5—C6—C13—C14152.5 (4)
O1—C4—C5—C63.6 (5)C5—C6—C13—C1829.5 (6)
O2—C4—C5—C71.5 (5)C18—C13—C14—C153.9 (6)
O1—C4—C5—C7177.9 (3)C6—C13—C14—C15178.0 (4)
C7—C5—C6—C131.7 (6)C13—C14—C15—C161.7 (7)
C4—C5—C6—C13179.9 (4)C14—C15—C16—C171.7 (6)
C6—C5—C7—C867.4 (5)C14—C15—C16—Cl1177.0 (3)
C4—C5—C7—C8111.0 (4)C15—C16—C17—C182.6 (6)
C6—C5—C7—C12110.7 (4)Cl1—C16—C17—C18176.1 (3)
C4—C5—C7—C1270.9 (4)C16—C17—C18—C130.2 (5)
C12—C7—C8—C90.1 (5)C14—C13—C18—C173.0 (5)
C5—C7—C8—C9178.3 (3)C6—C13—C18—C17179.1 (3)
C7—C8—C9—C100.3 (6)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y1/2, z+1/2.
 

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