Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
catena-Poly­[di­methyl­phenyl­tin(IV)-μ-tri­fluoro­acetato-O:O′], [(CH3)2(C6H5)SnOC(O)CF3]n, adopts a helical carboxyl­ate-bridged chain structure, in which the Sn atom shows trans-C3SnO2 trigonal–bipyramidal coordination, with unequal Sn—O distances of 2.181 (2) and 2.580 (2) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802018779/ya6139sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802018779/ya6139Isup2.hkl
Contains datablock I

CCDC reference: 200731

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.020
  • wR factor = 0.051
  • Data-to-parameter ratio = 14.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry
Red Alert Alert Level A:
TYPE_089 Alert A _refine_ls_abs_structure_Flack is not of type numb. General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C10 H11 F3 O2 Sn1 Atom count from _chemical_formula_moiety: REFLT_03 From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 2465 Count of symmetry unique reflns 1443 Completeness (_total/calc) 170.82% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1022 Fraction of Friedel pairs measured 0.708 Are heavy atom types Z>Si present yes 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.
1 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
0 Alert Level C = Please check

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-II (Johnson, 1976); software used to prepare material for publication: SHELXL97.

catena-Poly(dimethylphenyltin-µ-trifluoroacetato-O;O') top
Crystal data top
[Sn(C6H5)(C2F3O2)(CH3)2]Dx = 1.801 Mg m3
Mr = 338.88Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121Cell parameters from 5881 reflections
a = 6.6552 (3) Åθ = 2.2–26.0°
b = 10.9949 (5) ŵ = 2.07 mm1
c = 17.0794 (7) ÅT = 293 K
V = 1249.8 (1) Å3Prism, colorless
Z = 40.24 × 0.16 × 0.05 mm
F(000) = 656
Data collection top
Bruker AXS CCD area-detector
diffractometer
2465 independent reflections
Radiation source: rotating anode tube2364 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.026
ω scanθmax = 26.0°, θmin = 2.2°
Absorption correction: multi-scan
SADABS (Sheldrick, 1996)
h = 88
Tmin = 0.637, Tmax = 0.904k = 1313
10949 measured reflectionsl = 2121
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)] = 0.020H-atom parameters constrained
wR(F2) = 0.051 w = 1/[σ2(Fo2) + (0.0355P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.99(Δ/σ)max < 0.001
2465 reflectionsΔρmax = 0.27 e Å3
175 parametersΔρmin = 0.43 e Å3
66 restraintsAbsolute structure: Flack & Schwarzenbach (1988)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.04 (3); 1197 Friedel pairs were measured
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sn10.46474 (4)0.64930 (2)0.78525 (1)0.0493 (1)
F10.284 (2)0.2015 (5)0.8995 (7)0.119 (3)0.61 (2)
F20.278 (2)0.3519 (8)0.9762 (3)0.105 (3)0.61 (2)
F30.0448 (9)0.329 (1)0.8952 (8)0.121 (3)0.61 (2)
F1'0.212 (2)0.2033 (8)0.881 (1)0.085 (4)0.39 (2)
F2'0.362 (3)0.316 (2)0.964 (1)0.134 (6)0.39 (2)
F3'0.065 (2)0.355 (1)0.926 (1)0.111 (5)0.39 (2)
O10.3368 (5)0.5046 (2)0.8569 (2)0.068 (1)
O20.4165 (6)0.3442 (2)0.7851 (2)0.083 (1)
C10.2897 (8)0.6128 (5)0.6858 (2)0.080 (1)
C20.7652 (6)0.5886 (4)0.7920 (3)0.073 (1)
C30.3741 (6)0.7798 (3)0.8689 (2)0.050 (1)
C40.1841 (6)0.8335 (3)0.8663 (2)0.064 (1)
C50.1328 (8)0.9195 (4)0.9239 (3)0.076 (1)
C60.2621 (9)0.9501 (4)0.9805 (2)0.079 (1)
C70.4484 (9)0.8989 (4)0.9834 (2)0.075 (1)
C80.5032 (7)0.8133 (3)0.9279 (2)0.065 (1)
C90.3444 (6)0.3933 (3)0.8420 (2)0.058 (1)
C100.2403 (7)0.3165 (3)0.9045 (2)0.079 (1)
H1a0.23900.68780.66480.120*
H1b0.17920.56120.70000.120*
H1c0.37070.57280.64710.120*
H2a0.79210.55920.84390.110*
H2b0.85420.65490.78030.110*
H2c0.78590.52420.75490.110*
H40.09310.81280.82720.077*
H50.00650.95560.92270.091*
H60.22471.00691.01810.095*
H70.53830.92121.02250.090*
H80.62980.77770.93060.077*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sn10.0616 (1)0.0368 (1)0.0495 (1)0.0023 (1)0.0071 (1)0.0046 (1)
F10.198 (8)0.043 (3)0.114 (6)0.000 (4)0.052 (6)0.017 (3)
F20.170 (7)0.091 (4)0.052 (3)0.010 (4)0.025 (3)0.008 (2)
F30.118 (5)0.120 (6)0.125 (6)0.049 (4)0.031 (4)0.001 (4)
F1'0.121 (7)0.044 (4)0.090 (6)0.015 (4)0.019 (5)0.009 (4)
F2'0.17 (1)0.139 (9)0.097 (7)0.023 (7)0.008 (7)0.035 (6)
F3'0.141 (8)0.073 (5)0.118 (8)0.009 (6)0.084 (6)0.006 (5)
O10.103 (2)0.035 (1)0.067 (1)0.009 (1)0.026 (2)0.002 (1)
O20.130 (2)0.043 (1)0.077 (2)0.003 (2)0.041 (2)0.007 (1)
C10.078 (3)0.096 (3)0.065 (2)0.008 (2)0.006 (2)0.008 (2)
C20.065 (2)0.076 (2)0.079 (3)0.008 (2)0.005 (2)0.001 (2)
C30.070 (2)0.030 (1)0.049 (2)0.002 (1)0.009 (2)0.006 (1)
C40.072 (2)0.055 (2)0.064 (2)0.005 (2)0.000 (2)0.001 (2)
C50.094 (3)0.058 (2)0.074 (3)0.022 (2)0.019 (3)0.005 (2)
C60.136 (4)0.049 (2)0.053 (2)0.012 (3)0.017 (3)0.003 (2)
C70.114 (3)0.059 (2)0.053 (2)0.001 (2)0.005 (2)0.008 (2)
C80.084 (3)0.048 (2)0.061 (2)0.002 (2)0.002 (2)0.003 (2)
C90.080 (2)0.037 (1)0.055 (2)0.002 (2)0.015 (2)0.003 (1)
C100.118 (4)0.046 (2)0.074 (3)0.013 (2)0.025 (3)0.003 (2)
Geometric parameters (Å, º) top
Sn1—O12.181 (2)C5—C61.337 (7)
Sn1—O2i2.580 (2)C6—C71.363 (7)
Sn1—C12.099 (4)C7—C81.384 (5)
Sn1—C22.111 (4)C9—C101.526 (5)
Sn1—C32.113 (3)C1—H1a0.9600
F1—C101.300 (6)C1—H1b0.9600
F2—C101.310 (6)C1—H1c0.9600
F3—C101.318 (7)C2—H2a0.9600
F1'—C101.322 (7)C2—H2b0.9600
F2'—C101.298 (7)C2—H2c0.9600
F3'—C101.291 (7)C4—H40.9300
O1—C91.250 (4)C5—H50.9300
O2—C91.212 (4)C6—H60.9300
C3—C81.375 (5)C7—H70.9300
C3—C41.396 (6)C8—H80.9300
C4—C51.407 (6)
O1—Sn1—O2i170.7 (1)F1'—C10—C9111.8 (8)
C1—Sn1—O195.6 (2)F2'—C10—C9105.5 (8)
C1—Sn1—O2i87.2 (2)F3'—C10—C9115.0 (7)
C2—Sn1—O196.2 (2)F1—C10—C9113.1 (6)
C2—Sn1—O2i89.9 (2)F2—C10—C9113.7 (4)
C3—Sn1—O190.3 (1)F3—C10—C9107.8 (5)
C3—Sn1—O2i80.7 (1)Sn1—C1—H1a109.5
C1—Sn1—C2120.6 (2)Sn1—C1—H1b109.5
C1—Sn1—C3121.2 (2)H1a—C1—H1b109.5
C2—Sn1—C3116.6 (2)Sn1—C1—H1c109.5
C9—O1—Sn1125.7 (2)H1a—C1—H1c109.5
C8—C3—C4118.4 (3)H1b—C1—H1c109.5
C8—C3—Sn1119.9 (3)Sn1—C2—H2a109.5
C4—C3—Sn1121.6 (3)Sn1—C2—H2b109.5
C3—C4—C5118.8 (4)H2a—C2—H2b109.5
C6—C5—C4121.2 (4)Sn1—C2—H2c109.5
C5—C6—C7120.6 (4)H2a—C2—H2c109.5
C6—C7—C8119.7 (4)H2b—C2—H2c109.5
C3—C8—C7121.3 (4)C3—C4—H4120.6
O2—C9—O1128.0 (3)C5—C4—H4120.6
O2—C9—C10119.6 (3)C6—C5—H5119.4
O1—C9—C10112.4 (3)C4—C5—H5119.4
F1'—C10—F2'108.6 (7)C5—C6—H6119.7
F1'—C10—F3'105.4 (7)C7—C6—H6119.7
F2'—C10—F3'110.4 (7)C6—C7—H7120.2
F1—C10—F2107.9 (5)C8—C7—H7120.2
F2—C10—F3105.7 (5)C3—C8—H8119.4
F1—C10—F3108.3 (6)C7—C8—H8119.4
C1—Sn1—O1—C961.4 (4)Sn1—C3—C8—C7179.8 (3)
C2—Sn1—O1—C960.3 (4)C6—C7—C8—C30.9 (6)
C3—Sn1—O1—C9177.2 (4)Sn1—O1—C9—O22.6 (7)
C1—Sn1—C3—C8171.6 (3)Sn1—O1—C9—C10179.8 (3)
C2—Sn1—C3—C85.4 (3)O2—C9—C10—F3'131 (1)
O1—Sn1—C3—C891.7 (3)O1—C9—C10—F3'47 (1)
O2i—Sn1—C3—C890.6 (3)O2—C9—C10—F2'107 (1)
C1—Sn1—C3—C48.8 (3)O1—C9—C10—F2'75 (1)
C2—Sn1—C3—C4174.9 (3)O2—C9—C10—F116 (1)
O1—Sn1—C3—C488.0 (3)O1—C9—C10—F1165.8 (9)
O2i—Sn1—C3—C489.7 (3)O2—C9—C10—F2139.8 (8)
C8—C3—C4—C50.1 (5)O1—C9—C10—F242.4 (8)
Sn1—C3—C4—C5179.8 (3)O2—C9—C10—F3103.3 (8)
C3—C4—C5—C60.0 (6)O1—C9—C10—F374.5 (8)
C4—C5—C6—C70.3 (7)O2—C9—C10—F1'11 (1)
C5—C6—C7—C80.7 (7)O1—C9—C10—F1'166.9 (9)
C4—C3—C8—C70.5 (5)
Symmetry code: (i) x+1, y+1/2, z+3/2.
 

Subscribe to Acta Crystallographica Section E: Crystallographic Communications

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds