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Acta Crystallogr Sect E Struct Rep Online. 2009 May 1; 65(Pt 5): m490.
Published online 2009 April 8. doi:  10.1107/S1600536809012240
PMCID: PMC2977555

Tricyclo­hexyl(2,3-dibromo-3-phenyl­propionato-κO)tin(IV)

Abstract

Tricyclo­hexyl­tin cinnamate reacts with 4,4-dimethyl­amino­pyridine hydro­bromide perbromide to form the title compound, [Sn(C6H11)3(C9H7Br2O2)], which exists as a monomeric mol­ecule with the Sn atom in a distorted tetra­hedral C3O coordination geometry.

Related literature

For reviews of the structural chemistry of organotin carboxyl­ates, see: Tiekink (1991 [triangle], 1994 [triangle]).

An external file that holds a picture, illustration, etc.
Object name is e-65-0m490-scheme1.jpg

Experimental

Crystal data

  • [Sn(C6H11)3(C9H7Br2O2)]
  • M r = 675.10
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-0m490-efi1.jpg
  • a = 21.2359 (3) Å
  • b = 9.0837 (1) Å
  • c = 15.0550 (2) Å
  • β = 108.287 (1)°
  • V = 2757.45 (6) Å3
  • Z = 4
  • Mo Kα radiation
  • μ = 3.85 mm−1
  • T = 118 K
  • 0.30 × 0.20 × 0.10 mm

Data collection

  • Bruker SMART APEX diffractometer
  • Absorption correction: multi-scan (SADABS; Sheldrick, 1996 [triangle]) T min = 0.392, T max = 0.700
  • 21967 measured reflections
  • 6325 independent reflections
  • 5007 reflections with I > 2σ(I)
  • R int = 0.034

Refinement

  • R[F 2 > 2σ(F 2)] = 0.032
  • wR(F 2) = 0.083
  • S = 1.04
  • 6325 reflections
  • 289 parameters
  • H-atom parameters constrained
  • Δρmax = 1.63 e Å−3
  • Δρmin = −1.13 e Å−3

Data collection: APEX2 (Bruker, 2008 [triangle]); cell refinement: SAINT (Bruker, 2008 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 [triangle]); molecular graphics: X-SEED (Barbour, 2001 [triangle]); software used to prepare material for publication: publCIF (Westrip, 2009 [triangle]).

Supplementary Material

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809012240/tk2413sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809012240/tk2413Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

Acknowledgments

We thank the University of Malaya (FS339/2008 A) for supporting this study.

supplementary crystallographic information

Experimental

Tricyclohexyltin chloride (1.93 g, 5 mmol) was reacted with cinnamic acid (0.74 g, 5 mmol) in ethanol (100 ml) under reflux for 2 h. The product, tricyclohexyltin cinnamate, was collected upon removal of the solvent. The organotin compound (1 g, 2 mmol) and 4,4-dimethylaminopyridine hydrobromide perbromide (0.73 g, 2 mmol) were heated in 1:1 ethanol:chloroform (100 ml) for 1 h. Slow evaporation of the filtrate gave colorless crystals.

Refinement

Carbon-bound H-atoms were placed in calculated positions (C–H 0.95 to 1.00 Å) and were included in the refinement in the riding model approximation, with U(H) set to 1.2U(C). The large peak/hole is in the vicinity (about 1 Å) of the C21 atom.

Figures

Fig. 1.
Thermal ellipsoid plot (Barbour, 2001) of Sn(C6H11)3(C9H7Br2O2) at the 70% probability level. Hydrogen atoms are drawn as spheres of arbitrary radius.

Crystal data

[Sn(C6H11)3(C9H7Br2O2)]F(000) = 1352
Mr = 675.10Dx = 1.626 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 7301 reflections
a = 21.2359 (3) Åθ = 2.5–28.2°
b = 9.0837 (1) ŵ = 3.85 mm1
c = 15.0550 (2) ÅT = 118 K
β = 108.287 (1)°Block, colorless
V = 2757.45 (6) Å30.30 × 0.20 × 0.10 mm
Z = 4

Data collection

Bruker SMART APEX diffractometer6325 independent reflections
Radiation source: fine-focus sealed tube5007 reflections with I > 2σ(I)
graphiteRint = 0.034
ω scansθmax = 27.5°, θmin = 1.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)h = −27→27
Tmin = 0.392, Tmax = 0.700k = −11→11
21967 measured reflectionsl = −18→19

Refinement

Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.032Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.083H-atom parameters constrained
S = 1.04w = 1/[σ2(Fo2) + (0.0318P)2 + 6.5266P] where P = (Fo2 + 2Fc2)/3
6325 reflections(Δ/σ)max = 0.001
289 parametersΔρmax = 1.63 e Å3
0 restraintsΔρmin = −1.13 e Å3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

xyzUiso*/Ueq
Sn10.213693 (12)0.54260 (3)0.484115 (16)0.02051 (7)
Br10.43779 (2)0.37225 (5)0.44008 (3)0.03484 (11)
Br20.258387 (19)0.05999 (4)0.32990 (3)0.03129 (10)
O10.26589 (15)0.4358 (3)0.4077 (2)0.0387 (7)
O20.31430 (15)0.2973 (3)0.5299 (2)0.0452 (8)
C10.15692 (17)0.6666 (4)0.3632 (2)0.0220 (7)
H10.18950.70610.33360.026*
C20.12163 (19)0.7996 (4)0.3873 (3)0.0264 (8)
H2A0.08940.76590.41830.032*
H2B0.15450.86360.43180.032*
C30.08542 (19)0.8880 (4)0.3002 (3)0.0279 (8)
H3A0.06040.96900.31770.033*
H3B0.11830.93240.27390.033*
C40.03775 (18)0.7926 (4)0.2262 (3)0.0275 (8)
H4A0.01780.85190.16910.033*
H4B0.00150.75870.24940.033*
C50.07263 (19)0.6598 (4)0.2018 (2)0.0282 (8)
H5A0.10510.69330.17110.034*
H5B0.03960.59640.15710.034*
C60.1087 (2)0.5702 (4)0.2895 (3)0.0276 (8)
H6A0.07570.52700.31610.033*
H6B0.13330.48850.27210.033*
C70.16265 (18)0.3824 (4)0.5421 (2)0.0232 (7)
H70.19460.35020.60330.028*
C80.1404 (2)0.2437 (4)0.4836 (3)0.0293 (8)
H8A0.10930.27090.42170.035*
H8B0.17940.19540.47350.035*
C90.1064 (2)0.1361 (4)0.5322 (3)0.0338 (9)
H9A0.08990.05020.49090.041*
H9B0.13920.10000.59050.041*
C100.04875 (19)0.2078 (4)0.5554 (3)0.0289 (8)
H10A0.03000.13710.59030.035*
H10B0.01350.23340.49670.035*
C110.0710 (2)0.3462 (4)0.6139 (3)0.0307 (9)
H11A0.10280.31930.67540.037*
H11B0.03220.39390.62480.037*
C120.10404 (19)0.4543 (4)0.5642 (3)0.0265 (8)
H12A0.07110.48790.50530.032*
H12B0.11980.54150.60440.032*
C130.28327 (18)0.6755 (4)0.5863 (2)0.0229 (7)
H130.31580.60800.62990.028*
C140.2482 (2)0.7634 (4)0.6445 (3)0.0302 (8)
H14A0.21350.82650.60240.036*
H14B0.22630.69430.67640.036*
C150.2972 (2)0.8594 (5)0.7173 (3)0.0399 (10)
H15A0.27290.91920.75090.048*
H15B0.32900.79570.76370.048*
C160.3352 (2)0.9610 (5)0.6714 (3)0.0399 (10)
H16A0.30391.03140.62990.048*
H16B0.36821.01820.72030.048*
C170.3701 (2)0.8748 (5)0.6152 (3)0.0350 (9)
H17A0.40470.81210.65790.042*
H17B0.39230.94400.58390.042*
C180.3220 (2)0.7777 (5)0.5415 (3)0.0333 (9)
H18A0.34720.71800.50920.040*
H18B0.29060.84070.49440.040*
C190.3064 (2)0.3375 (5)0.4512 (4)0.0428 (11)
C200.3465 (4)0.2732 (7)0.3902 (6)0.086 (2)
H200.32540.31140.32540.103*
C210.3511 (4)0.1324 (10)0.3833 (6)0.103 (3)
H210.36610.09570.44930.123*
C220.3980 (3)0.0619 (6)0.3377 (4)0.0589 (15)
C230.4391 (3)−0.0514 (6)0.3837 (4)0.0600 (15)
H230.4393−0.07950.44450.072*
C240.4791 (3)−0.1224 (6)0.3434 (3)0.0489 (12)
H240.5066−0.20060.37570.059*
C250.4800 (2)−0.0820 (5)0.2563 (3)0.0362 (10)
H250.5080−0.13280.22820.043*
C260.4408 (2)0.0312 (5)0.2089 (3)0.0345 (9)
H260.44200.05890.14860.041*
C270.3996 (2)0.1048 (5)0.2490 (3)0.0436 (11)
H270.37270.18370.21670.052*

Atomic displacement parameters (Å2)

U11U22U33U12U13U23
Sn10.02214 (13)0.02028 (12)0.02122 (12)0.00165 (10)0.00982 (9)0.00100 (10)
Br10.0356 (2)0.0413 (2)0.0301 (2)−0.01657 (18)0.01398 (17)−0.01001 (18)
Br20.0250 (2)0.0332 (2)0.0360 (2)−0.00672 (16)0.01009 (16)−0.00529 (17)
O10.0474 (18)0.0441 (18)0.0341 (16)0.0140 (15)0.0263 (14)0.0022 (14)
O20.0359 (17)0.0354 (17)0.062 (2)0.0099 (14)0.0122 (15)0.0110 (16)
C10.0203 (17)0.0223 (18)0.0237 (18)0.0007 (14)0.0074 (14)0.0011 (14)
C20.028 (2)0.0254 (19)0.0253 (19)0.0027 (16)0.0082 (15)−0.0006 (15)
C30.031 (2)0.0236 (19)0.028 (2)0.0009 (16)0.0076 (16)−0.0007 (16)
C40.0256 (19)0.032 (2)0.0227 (18)−0.0020 (16)0.0040 (15)0.0050 (16)
C50.032 (2)0.029 (2)0.0205 (18)−0.0075 (16)0.0043 (15)−0.0031 (15)
C60.035 (2)0.0218 (19)0.0246 (19)−0.0027 (16)0.0071 (16)−0.0005 (15)
C70.0257 (19)0.0220 (18)0.0228 (18)−0.0010 (15)0.0089 (15)0.0011 (14)
C80.034 (2)0.0249 (19)0.034 (2)−0.0017 (16)0.0180 (17)−0.0064 (16)
C90.042 (2)0.0209 (19)0.045 (2)−0.0004 (17)0.023 (2)−0.0037 (17)
C100.032 (2)0.0251 (19)0.033 (2)−0.0035 (16)0.0154 (17)−0.0015 (16)
C110.038 (2)0.028 (2)0.034 (2)−0.0040 (17)0.0220 (18)−0.0049 (17)
C120.031 (2)0.0194 (18)0.035 (2)−0.0029 (16)0.0189 (17)−0.0048 (16)
C130.0227 (18)0.0240 (18)0.0206 (17)0.0039 (15)0.0047 (14)0.0033 (14)
C140.033 (2)0.032 (2)0.029 (2)−0.0006 (17)0.0143 (17)−0.0025 (17)
C150.049 (3)0.043 (3)0.032 (2)−0.010 (2)0.019 (2)−0.013 (2)
C160.047 (3)0.030 (2)0.042 (2)−0.010 (2)0.012 (2)−0.0065 (19)
C170.037 (2)0.036 (2)0.032 (2)−0.0117 (19)0.0109 (18)0.0017 (18)
C180.035 (2)0.039 (2)0.029 (2)−0.0110 (18)0.0153 (17)−0.0035 (18)
C190.043 (3)0.036 (2)0.058 (3)0.008 (2)0.028 (2)−0.002 (2)
C200.089 (5)0.067 (4)0.129 (6)0.024 (4)0.073 (5)−0.014 (4)
C210.088 (5)0.115 (6)0.129 (7)−0.017 (5)0.069 (5)−0.069 (6)
C220.073 (4)0.064 (4)0.059 (3)−0.002 (3)0.048 (3)−0.026 (3)
C230.096 (5)0.057 (3)0.039 (3)−0.001 (3)0.039 (3)−0.004 (3)
C240.058 (3)0.049 (3)0.036 (3)0.005 (2)0.008 (2)−0.004 (2)
C250.028 (2)0.043 (2)0.041 (2)−0.0025 (18)0.0155 (18)−0.017 (2)
C260.045 (2)0.035 (2)0.030 (2)−0.0115 (19)0.0210 (19)−0.0097 (18)
C270.048 (3)0.033 (2)0.050 (3)0.006 (2)0.016 (2)−0.012 (2)

Geometric parameters (Å, °)

Sn1—O12.072 (3)C11—H11A0.9900
Sn1—C132.141 (4)C11—H11B0.9900
Sn1—C72.157 (3)C12—H12A0.9900
Sn1—C12.158 (3)C12—H12B0.9900
Br1—C202.054 (8)C13—C181.530 (5)
Br2—C211.990 (7)C13—C141.539 (5)
O1—C191.271 (5)C13—H131.0000
O2—C191.201 (6)C14—C151.526 (6)
C1—C61.528 (5)C14—H14A0.9900
C1—C21.525 (5)C14—H14B0.9900
C1—H11.0000C15—C161.526 (6)
C2—C31.525 (5)C15—H15A0.9900
C2—H2A0.9900C15—H15B0.9900
C2—H2B0.9900C16—C171.507 (6)
C3—C41.520 (5)C16—H16A0.9900
C3—H3A0.9900C16—H16B0.9900
C3—H3B0.9900C17—C181.530 (6)
C4—C51.519 (5)C17—H17A0.9900
C4—H4A0.9900C17—H17B0.9900
C4—H4B0.9900C18—H18A0.9900
C5—C61.536 (5)C18—H18B0.9900
C5—H5A0.9900C19—C201.548 (7)
C5—H5B0.9900C20—C211.290 (10)
C6—H6A0.9900C20—H201.0000
C6—H6B0.9900C21—C221.517 (7)
C7—C121.531 (5)C21—H211.0000
C7—C81.525 (5)C22—C231.387 (8)
C7—H71.0000C22—C271.402 (7)
C8—C91.531 (5)C23—C241.351 (7)
C8—H8A0.9900C23—H230.9500
C8—H8B0.9900C24—C251.369 (6)
C9—C101.521 (5)C24—H240.9500
C9—H9A0.9900C25—C261.374 (6)
C9—H9B0.9900C25—H250.9500
C10—C111.523 (5)C26—C271.381 (6)
C10—H10A0.9900C26—H260.9500
C10—H10B0.9900C27—H270.9500
C11—C121.531 (5)
O1—Sn1—C13107.13 (13)C7—C12—H12A109.4
O1—Sn1—C7109.48 (13)C11—C12—H12A109.4
C13—Sn1—C7114.25 (13)C7—C12—H12B109.4
O1—Sn1—C191.76 (12)C11—C12—H12B109.4
C13—Sn1—C1112.88 (13)H12A—C12—H12B108.0
C7—Sn1—C1118.36 (14)C18—C13—C14111.1 (3)
C19—O1—Sn1115.9 (3)C18—C13—Sn1111.7 (2)
C6—C1—C2111.1 (3)C14—C13—Sn1110.7 (2)
C6—C1—Sn1112.5 (2)C18—C13—H13107.7
C2—C1—Sn1113.5 (2)C14—C13—H13107.7
C6—C1—H1106.4Sn1—C13—H13107.7
C2—C1—H1106.4C15—C14—C13111.2 (3)
Sn1—C1—H1106.4C15—C14—H14A109.4
C3—C2—C1111.4 (3)C13—C14—H14A109.4
C3—C2—H2A109.3C15—C14—H14B109.4
C1—C2—H2A109.3C13—C14—H14B109.4
C3—C2—H2B109.3H14A—C14—H14B108.0
C1—C2—H2B109.3C16—C15—C14111.0 (3)
H2A—C2—H2B108.0C16—C15—H15A109.4
C4—C3—C2111.7 (3)C14—C15—H15A109.4
C4—C3—H3A109.3C16—C15—H15B109.4
C2—C3—H3A109.3C14—C15—H15B109.4
C4—C3—H3B109.3H15A—C15—H15B108.0
C2—C3—H3B109.3C17—C16—C15111.2 (4)
H3A—C3—H3B107.9C17—C16—H16A109.4
C3—C4—C5111.5 (3)C15—C16—H16A109.4
C3—C4—H4A109.3C17—C16—H16B109.4
C5—C4—H4A109.3C15—C16—H16B109.4
C3—C4—H4B109.3H16A—C16—H16B108.0
C5—C4—H4B109.3C16—C17—C18111.9 (4)
H4A—C4—H4B108.0C16—C17—H17A109.2
C4—C5—C6111.3 (3)C18—C17—H17A109.2
C4—C5—H5A109.4C16—C17—H17B109.2
C6—C5—H5A109.4C18—C17—H17B109.2
C4—C5—H5B109.4H17A—C17—H17B107.9
C6—C5—H5B109.4C17—C18—C13111.0 (3)
H5A—C5—H5B108.0C17—C18—H18A109.4
C1—C6—C5111.1 (3)C13—C18—H18A109.4
C1—C6—H6A109.4C17—C18—H18B109.4
C5—C6—H6A109.4C13—C18—H18B109.4
C1—C6—H6B109.4H18A—C18—H18B108.0
C5—C6—H6B109.4O2—C19—O1125.8 (4)
H6A—C6—H6B108.0O2—C19—C20122.6 (5)
C12—C7—C8110.6 (3)O1—C19—C20111.6 (5)
C12—C7—Sn1110.2 (2)C21—C20—C19119.5 (6)
C8—C7—Sn1115.3 (2)C21—C20—Br1112.1 (6)
C12—C7—H7106.7C19—C20—Br1104.4 (4)
C8—C7—H7106.7C21—C20—H20106.7
Sn1—C7—H7106.7C19—C20—H20106.7
C9—C8—C7111.0 (3)Br1—C20—H20106.7
C9—C8—H8A109.4C20—C21—C22122.2 (7)
C7—C8—H8A109.4C20—C21—Br2105.6 (6)
C9—C8—H8B109.4C22—C21—Br2112.6 (4)
C7—C8—H8B109.4C20—C21—H21105.0
H8A—C8—H8B108.0C22—C21—H21105.0
C10—C9—C8111.8 (3)Br2—C21—H21105.0
C10—C9—H9A109.3C23—C22—C27118.8 (4)
C8—C9—H9A109.3C23—C22—C21119.1 (6)
C10—C9—H9B109.3C27—C22—C21122.0 (6)
C8—C9—H9B109.3C24—C23—C22121.1 (5)
H9A—C9—H9B107.9C24—C23—H23119.5
C9—C10—C11111.1 (3)C22—C23—H23119.5
C9—C10—H10A109.4C23—C24—C25120.1 (5)
C11—C10—H10A109.4C23—C24—H24119.9
C9—C10—H10B109.4C25—C24—H24119.9
C11—C10—H10B109.4C24—C25—C26120.6 (4)
H10A—C10—H10B108.0C24—C25—H25119.7
C10—C11—C12110.7 (3)C26—C25—H25119.7
C10—C11—H11A109.5C25—C26—C27120.0 (4)
C12—C11—H11A109.5C25—C26—H26120.0
C10—C11—H11B109.5C27—C26—H26120.0
C12—C11—H11B109.5C26—C27—C22119.4 (5)
H11A—C11—H11B108.1C26—C27—H27120.3
C7—C12—C11111.1 (3)C22—C27—H27120.3
C13—Sn1—O1—C1969.2 (3)O1—Sn1—C13—C14178.1 (2)
C7—Sn1—O1—C19−55.2 (3)C7—Sn1—C13—C14−60.5 (3)
C1—Sn1—O1—C19−176.2 (3)C1—Sn1—C13—C1478.6 (3)
O1—Sn1—C1—C669.1 (3)C18—C13—C14—C15−54.9 (4)
C13—Sn1—C1—C6178.5 (2)Sn1—C13—C14—C15−179.7 (3)
C7—Sn1—C1—C6−44.2 (3)C13—C14—C15—C1655.5 (5)
O1—Sn1—C1—C2−163.7 (3)C14—C15—C16—C17−56.1 (5)
C13—Sn1—C1—C2−54.2 (3)C15—C16—C17—C1856.1 (5)
C7—Sn1—C1—C283.0 (3)C16—C17—C18—C13−55.3 (5)
C6—C1—C2—C3−55.1 (4)C14—C13—C18—C1754.2 (4)
Sn1—C1—C2—C3176.9 (2)Sn1—C13—C18—C17178.4 (3)
C1—C2—C3—C454.8 (4)Sn1—O1—C19—O23.9 (7)
C2—C3—C4—C5−54.7 (4)Sn1—O1—C19—C20−175.7 (4)
C3—C4—C5—C654.9 (4)O2—C19—C20—C2149.4 (11)
C2—C1—C6—C555.4 (4)O1—C19—C20—C21−131.0 (8)
Sn1—C1—C6—C5−176.1 (2)O2—C19—C20—Br1−76.9 (6)
C4—C5—C6—C1−55.3 (4)O1—C19—C20—Br1102.7 (5)
O1—Sn1—C7—C12−157.5 (2)C19—C20—C21—C22−170.2 (6)
C13—Sn1—C7—C1282.4 (3)Br1—C20—C21—C22−47.6 (11)
C1—Sn1—C7—C12−54.3 (3)C19—C20—C21—Br259.5 (9)
O1—Sn1—C7—C8−31.4 (3)Br1—C20—C21—Br2−177.9 (3)
C13—Sn1—C7—C8−151.5 (3)C20—C21—C22—C23131.4 (9)
C1—Sn1—C7—C871.8 (3)Br2—C21—C22—C23−101.3 (7)
C12—C7—C8—C9−55.5 (4)C20—C21—C22—C27−50.6 (11)
Sn1—C7—C8—C9178.6 (3)Br2—C21—C22—C2776.7 (7)
C7—C8—C9—C1055.3 (5)C27—C22—C23—C24−1.7 (9)
C8—C9—C10—C11−55.4 (5)C21—C22—C23—C24176.4 (6)
C9—C10—C11—C1255.8 (5)C22—C23—C24—C250.7 (9)
C8—C7—C12—C1156.6 (4)C23—C24—C25—C260.4 (8)
Sn1—C7—C12—C11−174.7 (3)C24—C25—C26—C27−0.5 (7)
C10—C11—C12—C7−56.7 (4)C25—C26—C27—C22−0.5 (7)
O1—Sn1—C13—C1853.7 (3)C23—C22—C27—C261.5 (8)
C7—Sn1—C13—C18175.1 (3)C21—C22—C27—C26−176.5 (5)
C1—Sn1—C13—C18−45.8 (3)

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: TK2413).

References

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