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The polymeric title compound, [Sn(C2H5)(C6H5)2(C2H4ClO2)]n, adopts a carboxyl­ate-bridged zigzag motif. The Sn center exhibits a trans-C3SnO2 trigonal–bipyramidal coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806029114/tk2065sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806029114/tk2065Isup2.hkl
Contains datablock I

CCDC reference: 621511

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.024
  • wR factor = 0.061
  • Data-to-parameter ratio = 21.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.03
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 26.70 From the CIF: _reflns_number_total 3368 Count of symmetry unique reflns 1782 Completeness (_total/calc) 189.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1586 Fraction of Friedel pairs measured 0.890 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: X-AREA (Stoe & Cie, 2003); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly[[diphenylethyltin(IV)]-µ-chlorocetato-κ2O:O'] top
Crystal data top
[Sn(C2H5)(C6H5)2(C2H4ClO2)]F(000) = 784
Mr = 395.44Dx = 1.558 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
Hall symbol: C -2ycCell parameters from 11887 reflections
a = 12.265 (3) Åθ = 2.3–26.7°
b = 12.542 (2) ŵ = 1.67 mm1
c = 10.980 (2) ÅT = 298 K
β = 93.59 (2)°Prism, colorless
V = 1685.8 (6) Å30.30 × 0.10 × 0.06 mm
Z = 4
Data collection top
Stoe IPDS-II Imaging Plate
diffractometer
3368 independent reflections
Radiation source: fine-focus sealed tube3242 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
Rotation method scansθmax = 26.7°, θmin = 2.3°
Absorption correction: analytical
(X-SHAPE; Stoe & Cie, 2005)
h = 1515
Tmin = 0.763, Tmax = 0.820k = 1515
6300 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.024H-atom parameters constrained
wR(F2) = 0.061 w = 1/[σ2(Fo2) + (0.0348P)2 + 1.4346P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
3368 reflectionsΔρmax = 0.32 e Å3
157 parametersΔρmin = 0.28 e Å3
2 restraintsAbsolute structure: Flack (1983), 1590 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (3)
Special details top

Experimental. 1H NMR (in CDCl3, δ): CH3 (1.46, t), CH2 (1.82, q), CH2Cl (4.16, s) and C6H5 (7.45–7.69). 13C NMR (in CDCl3, δ): CH3 (9.54), CH2 (9.87), CH2Cl (41.76), C6H5 (128.56, 128.94, 130.28, 136.63) and CO (138.27). 119Sn NMR (in CDCl3, δ): -3.50 and J(119Sn–13Cipso) = 47.5 Hz.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Sn10.50000 (2)0.44082 (2)0.50000 (2)0.04677 (7)
Cl10.4201 (2)0.1550 (1)0.1878 (2)0.1198 (8)
O10.4860 (3)0.3352 (3)0.3431 (3)0.062 (1)
O20.5038 (3)0.4551 (2)0.1968 (3)0.059 (1)
C10.5018 (2)0.3059 (2)0.6185 (2)0.052 (1)
C20.5867 (2)0.2929 (2)0.7072 (3)0.072 (1)
C30.5868 (3)0.2061 (3)0.7860 (3)0.098 (2)
C40.5020 (4)0.1325 (3)0.7762 (3)0.100 (2)
C50.4171 (3)0.1455 (2)0.6875 (4)0.087 (2)
C60.4170 (2)0.2323 (2)0.6086 (3)0.066 (1)
C70.3441 (2)0.5121 (2)0.4625 (2)0.046 (1)
C80.3264 (2)0.5880 (2)0.3712 (2)0.059 (1)
C90.2253 (2)0.6379 (2)0.3547 (3)0.072 (1)
C100.1420 (2)0.6118 (3)0.4295 (3)0.076 (1)
C110.1597 (2)0.5359 (3)0.5209 (3)0.076 (1)
C120.2607 (2)0.4860 (2)0.5374 (2)0.060 (1)
C130.6517 (4)0.5184 (5)0.4772 (5)0.076 (1)
C140.7336 (6)0.4594 (7)0.4074 (8)0.102 (2)
C150.4816 (3)0.3650 (3)0.2329 (3)0.054 (1)
C160.4447 (8)0.2825 (4)0.1362 (5)0.110 (2)
H20.64340.34210.71380.087*
H30.64350.19740.84540.118*
H40.50210.07440.82890.120*
H50.36040.09620.68080.104*
H60.36020.24100.54930.079*
H80.38220.60540.32110.071*
H90.21350.68870.29360.086*
H100.07440.64520.41850.092*
H110.10390.51850.57090.091*
H120.27260.43520.59850.072*
H13a0.63650.58590.43640.091*
H13b0.68500.53440.55760.091*
H14a0.79840.50180.40350.153*
H14b0.70330.44540.32620.153*
H14c0.75150.39320.44770.153*
H16a0.37840.30850.09330.132*
H16b0.50020.27820.07720.132*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.0527 (1)0.0498 (1)0.0377 (1)0.0067 (2)0.0015 (1)0.0068 (2)
Cl10.178 (2)0.060 (1)0.113 (1)0.016 (1)0.054 (1)0.006 (1)
O10.096 (2)0.054 (2)0.035 (2)0.012 (2)0.007 (2)0.005 (1)
O20.082 (2)0.054 (2)0.040 (2)0.002 (1)0.004 (1)0.004 (1)
C10.069 (2)0.053 (2)0.032 (2)0.013 (2)0.006 (2)0.004 (2)
C20.095 (3)0.067 (3)0.053 (3)0.021 (2)0.015 (2)0.005 (2)
C30.146 (6)0.074 (3)0.073 (4)0.007 (4)0.013 (3)0.031 (3)
C40.139 (6)0.075 (4)0.089 (4)0.028 (4)0.026 (4)0.039 (3)
C50.109 (4)0.061 (3)0.092 (4)0.006 (3)0.019 (3)0.015 (3)
C60.075 (3)0.058 (2)0.064 (3)0.006 (2)0.010 (2)0.010 (2)
C70.053 (2)0.050 (2)0.034 (2)0.008 (2)0.002 (2)0.002 (2)
C80.069 (2)0.065 (2)0.044 (2)0.0180 (19)0.002 (2)0.007 (2)
C90.088 (3)0.072 (3)0.055 (3)0.029 (2)0.007 (2)0.003 (2)
C100.068 (3)0.083 (3)0.076 (3)0.031 (2)0.012 (2)0.019 (3)
C110.063 (3)0.091 (3)0.074 (3)0.008 (2)0.013 (2)0.012 (3)
C120.057 (2)0.067 (3)0.057 (3)0.0053 (19)0.013 (2)0.009 (2)
C130.070 (3)0.094 (3)0.064 (4)0.015 (3)0.008 (3)0.001 (3)
C140.071 (3)0.137 (6)0.100 (6)0.013 (3)0.024 (4)0.013 (4)
C150.074 (2)0.048 (2)0.039 (2)0.010 (2)0.003 (2)0.002 (2)
C160.219 (8)0.052 (3)0.054 (3)0.018 (4)0.018 (4)0.003 (2)
Geometric parameters (Å, º) top
Sn1—C12.134 (2)C13—C141.497 (8)
Sn1—C72.127 (2)C15—C161.531 (6)
Sn1—C132.128 (5)C2—H20.93
Sn1—O12.171 (3)C3—H30.93
Sn1—O2i2.522 (3)C4—H40.93
Cl1—C161.729 (5)C5—H50.93
O1—C151.264 (5)C6—H60.93
O2—C151.234 (5)C8—H80.93
C1—C21.39C9—H90.93
C1—C61.39C10—H100.93
C2—C31.39C11—H110.93
C3—C41.39C12—H120.93
C4—C51.39C13—H13a0.97
C5—C61.39C13—H13b0.97
C7—C81.39C14—H14a0.96
C7—C121.39C14—H14b0.96
C8—C91.39C14—H14c0.96
C9—C101.39C16—H16a0.97
C10—C111.39C16—H16b0.97
C11—C121.39
C1—Sn1—C7115.2 (1)C2—C3—H3120.0
C1—Sn1—C13117.3 (2)C4—C3—H3120.0
C1—Sn1—O189.9 (1)C5—C4—H4120.0
C1—Sn1—O2i83.6 (1)C3—C4—H4120.0
C7—Sn1—C13124.5 (2)C6—C5—H5120.0
C7—Sn1—O194.4 (1)C4—C5—H5120.0
C7—Sn1—O2i85.2 (1)C5—C6—H6120.0
C13—Sn1—O1102.2 (2)C1—C6—H6120.0
C13—Sn1—O2i84.0 (2)C9—C8—H8120.0
O1—Sn1—O2i172.6 (1)C7—C8—H8120.0
C15—O1—Sn1125.1 (3)C8—C9—H9120.0
C15—O2—Sn1ii139.2 (3)C10—C9—H9120.0
C2—C1—C6120.0C11—C10—H10120.0
C2—C1—Sn1120.0 (2)C9—C10—H10120.0
C6—C1—Sn1120.0 (2)C12—C11—H11120.0
C3—C2—C1120.0C10—C11—H11120.0
C2—C3—C4120.0C11—C12—H12120.0
C5—C4—C3120.0C7—C12—H12120.0
C6—C5—C4120.0C14—C13—H13a108.1
C5—C6—C1120.0Sn1—C13—H13a108.1
C8—C7—C12120.0C14—C13—H13b108.1
C8—C7—Sn1121.7 (2)Sn1—C13—H13b108.1
C12—C7—Sn1118.2 (1)H13a—C13—H13b107.3
C9—C8—C7120.0C13—C14—H14a109.5
C8—C9—C10120.0C13—C14—H14b109.5
C11—C10—C9120.0H14a—C14—H14b109.5
C12—C11—C10120.0C13—C14—H14c109.5
C11—C12—C7120.0H14a—C14—H14c109.5
C14—C13—Sn1117.0 (5)H14b—C14—H14c109.5
O2—C15—O1125.5 (4)C15—C16—H16a108.1
O2—C15—C16117.3 (4)Cl1—C16—H16a108.1
O1—C15—C16117.2 (4)C15—C16—H16b108.1
C15—C16—Cl1116.6 (4)Cl1—C16—H16b108.1
C3—C2—H2120.0H16a—C16—H16b107.3
C1—C2—H2120.0
C7—Sn1—O1—C1565.5 (4)C13—Sn1—C7—C12144.3 (2)
C13—Sn1—O1—C1561.3 (4)C1—Sn1—C7—C1215.6 (2)
C1—Sn1—O1—C15179.2 (4)O1—Sn1—C7—C12107.5 (2)
C7—Sn1—C1—C2139.6 (2)O2i—Sn1—C7—C1265.0 (2)
C13—Sn1—C1—C221.8 (3)C12—C7—C8—C90.0
O1—Sn1—C1—C2125.6 (2)Sn1—C7—C8—C9175.8 (2)
O2i—Sn1—C1—C258.0 (2)C7—C8—C9—C100.0
C7—Sn1—C1—C639.1 (2)C8—C9—C10—C110.0
C13—Sn1—C1—C6159.4 (2)C9—C10—C11—C120.0
O1—Sn1—C1—C655.7 (2)C10—C11—C12—C70.0
O2i—Sn1—C1—C6120.8 (2)C8—C7—C12—C110.0
C6—C1—C2—C30.0Sn1—C7—C12—C11175.9 (2)
Sn1—C1—C2—C3178.7 (2)C7—Sn1—C13—C14130.3 (5)
C1—C2—C3—C40.0C1—Sn1—C13—C1470.1 (6)
C2—C3—C4—C50.0O1—Sn1—C13—C1426.1 (6)
C3—C4—C5—C60.0O2i—Sn1—C13—C14149.7 (5)
C4—C5—C6—C10.0Sn1ii—O2—C15—O1175.6 (3)
C2—C1—C6—C50.0Sn1ii—O2—C15—C163.9 (7)
Sn1—C1—C6—C5178.7 (2)Sn1—O1—C15—O213.7 (7)
C13—Sn1—C7—C831.5 (2)Sn1—O1—C15—C16165.8 (4)
C1—Sn1—C7—C8168.6 (2)O2—C15—C16—Cl1177.1 (5)
O1—Sn1—C7—C876.6 (2)O1—C15—C16—Cl13.4 (8)
O2i—Sn1—C7—C8110.8 (2)
Symmetry codes: (i) x, y+1, z+1/2; (ii) x, y+1, z1/2.
 

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