catena-Poly­[μ-tri­fluoro­acetato-O:O′-di­methyl­phenyl­tin(IV)]

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.

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


 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

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')

Crystal data

[Sn(C6H5)(C2F3O2)(CH3)2]	Dx = 1.801 Mg m^−3
Mr = 338.88	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, P212121	Cell parameters from 5881 reflections
a = 6.6552 (3) Å	θ = 2.2–26.0°
b = 10.9949 (5) Å	µ = 2.07 mm^−1
c = 17.0794 (7) Å	T = 293 K
V = 1249.8 (1) Å^3	Prism, colorless
Z = 4	0.24 × 0.16 × 0.05 mm
F(000) = 656

Data collection

Bruker AXS CCD area-detector diffractometer	2465 independent reflections
Radiation source: rotating anode tube	2364 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ω scan	θmax = 26.0°, θmin = 2.2°
Absorption correction: multi-scan SADABS (Sheldrick, 1996)	h = −8→8
Tmin = 0.637, Tmax = 0.904	k = −13→13
10949 measured reflections	l = −21→21

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.020	H-atom parameters constrained
wR(F^2) = 0.051	w = 1/[σ^2(Fo^2) + (0.0355P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.99	(Δ/σ)max < 0.001
2465 reflections	Δρmax = 0.27 e Å^−3
175 parameters	Δρmin = −0.43 e Å^−3
66 restraints	Absolute structure: Flack & Schwarzenbach (1988)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.04 (3); 1197 Friedel pairs were measured

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sn1	0.46474 (4)	0.64930 (2)	0.78525 (1)	0.0493 (1)
F1	0.284 (2)	0.2015 (5)	0.8995 (7)	0.119 (3)	0.61 (2)
F2	0.278 (2)	0.3519 (8)	0.9762 (3)	0.105 (3)	0.61 (2)
F3	0.0448 (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)
O1	0.3368 (5)	0.5046 (2)	0.8569 (2)	0.068 (1)
O2	0.4165 (6)	0.3442 (2)	0.7851 (2)	0.083 (1)
C1	0.2897 (8)	0.6128 (5)	0.6858 (2)	0.080 (1)
C2	0.7652 (6)	0.5886 (4)	0.7920 (3)	0.073 (1)
C3	0.3741 (6)	0.7798 (3)	0.8689 (2)	0.050 (1)
C4	0.1841 (6)	0.8335 (3)	0.8663 (2)	0.064 (1)
C5	0.1328 (8)	0.9195 (4)	0.9239 (3)	0.076 (1)
C6	0.2621 (9)	0.9501 (4)	0.9805 (2)	0.079 (1)
C7	0.4484 (9)	0.8989 (4)	0.9834 (2)	0.075 (1)
C8	0.5032 (7)	0.8133 (3)	0.9279 (2)	0.065 (1)
C9	0.3444 (6)	0.3933 (3)	0.8420 (2)	0.058 (1)
C10	0.2403 (7)	0.3165 (3)	0.9045 (2)	0.079 (1)
H1a	0.2390	0.6878	0.6648	0.120*
H1b	0.1792	0.5612	0.7000	0.120*
H1c	0.3707	0.5728	0.6471	0.120*
H2a	0.7921	0.5592	0.8439	0.110*
H2b	0.8542	0.6549	0.7803	0.110*
H2c	0.7859	0.5242	0.7549	0.110*
H4	0.0931	0.8128	0.8272	0.077*
H5	0.0065	0.9556	0.9227	0.091*
H6	0.2247	1.0069	1.0181	0.095*
H7	0.5383	0.9212	1.0225	0.090*
H8	0.6298	0.7777	0.9306	0.077*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.0616 (1)	0.0368 (1)	0.0495 (1)	−0.0023 (1)	0.0071 (1)	−0.0046 (1)
F1	0.198 (8)	0.043 (3)	0.114 (6)	0.000 (4)	0.052 (6)	0.017 (3)
F2	0.170 (7)	0.091 (4)	0.052 (3)	−0.010 (4)	0.025 (3)	0.008 (2)
F3	0.118 (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)
O1	0.103 (2)	0.035 (1)	0.067 (1)	−0.009 (1)	0.026 (2)	−0.002 (1)
O2	0.130 (2)	0.043 (1)	0.077 (2)	0.003 (2)	0.041 (2)	−0.007 (1)
C1	0.078 (3)	0.096 (3)	0.065 (2)	−0.008 (2)	−0.006 (2)	−0.008 (2)
C2	0.065 (2)	0.076 (2)	0.079 (3)	0.008 (2)	0.005 (2)	−0.001 (2)
C3	0.070 (2)	0.030 (1)	0.049 (2)	−0.002 (1)	0.009 (2)	0.006 (1)
C4	0.072 (2)	0.055 (2)	0.064 (2)	0.005 (2)	0.000 (2)	0.001 (2)
C5	0.094 (3)	0.058 (2)	0.074 (3)	0.022 (2)	0.019 (3)	0.005 (2)
C6	0.136 (4)	0.049 (2)	0.053 (2)	0.012 (3)	0.017 (3)	−0.003 (2)
C7	0.114 (3)	0.059 (2)	0.053 (2)	−0.001 (2)	−0.005 (2)	−0.008 (2)
C8	0.084 (3)	0.048 (2)	0.061 (2)	0.002 (2)	−0.002 (2)	−0.003 (2)
C9	0.080 (2)	0.037 (1)	0.055 (2)	−0.002 (2)	0.015 (2)	−0.003 (1)
C10	0.118 (4)	0.046 (2)	0.074 (3)	−0.013 (2)	0.025 (3)	0.003 (2)

Geometric parameters (Å, º)

Sn1—O1	2.181 (2)	C5—C6	1.337 (7)
Sn1—O2^i	2.580 (2)	C6—C7	1.363 (7)
Sn1—C1	2.099 (4)	C7—C8	1.384 (5)
Sn1—C2	2.111 (4)	C9—C10	1.526 (5)
Sn1—C3	2.113 (3)	C1—H1a	0.9600
F1—C10	1.300 (6)	C1—H1b	0.9600
F2—C10	1.310 (6)	C1—H1c	0.9600
F3—C10	1.318 (7)	C2—H2a	0.9600
F1'—C10	1.322 (7)	C2—H2b	0.9600
F2'—C10	1.298 (7)	C2—H2c	0.9600
F3'—C10	1.291 (7)	C4—H4	0.9300
O1—C9	1.250 (4)	C5—H5	0.9300
O2—C9	1.212 (4)	C6—H6	0.9300
C3—C8	1.375 (5)	C7—H7	0.9300
C3—C4	1.396 (6)	C8—H8	0.9300
C4—C5	1.407 (6)
O1—Sn1—O2^i	170.7 (1)	F1'—C10—C9	111.8 (8)
C1—Sn1—O1	95.6 (2)	F2'—C10—C9	105.5 (8)
C1—Sn1—O2^i	87.2 (2)	F3'—C10—C9	115.0 (7)
C2—Sn1—O1	96.2 (2)	F1—C10—C9	113.1 (6)
C2—Sn1—O2^i	89.9 (2)	F2—C10—C9	113.7 (4)
C3—Sn1—O1	90.3 (1)	F3—C10—C9	107.8 (5)
C3—Sn1—O2^i	80.7 (1)	Sn1—C1—H1a	109.5
C1—Sn1—C2	120.6 (2)	Sn1—C1—H1b	109.5
C1—Sn1—C3	121.2 (2)	H1a—C1—H1b	109.5
C2—Sn1—C3	116.6 (2)	Sn1—C1—H1c	109.5
C9—O1—Sn1	125.7 (2)	H1a—C1—H1c	109.5
C8—C3—C4	118.4 (3)	H1b—C1—H1c	109.5
C8—C3—Sn1	119.9 (3)	Sn1—C2—H2a	109.5
C4—C3—Sn1	121.6 (3)	Sn1—C2—H2b	109.5
C3—C4—C5	118.8 (4)	H2a—C2—H2b	109.5
C6—C5—C4	121.2 (4)	Sn1—C2—H2c	109.5
C5—C6—C7	120.6 (4)	H2a—C2—H2c	109.5
C6—C7—C8	119.7 (4)	H2b—C2—H2c	109.5
C3—C8—C7	121.3 (4)	C3—C4—H4	120.6
O2—C9—O1	128.0 (3)	C5—C4—H4	120.6
O2—C9—C10	119.6 (3)	C6—C5—H5	119.4
O1—C9—C10	112.4 (3)	C4—C5—H5	119.4
F1'—C10—F2'	108.6 (7)	C5—C6—H6	119.7
F1'—C10—F3'	105.4 (7)	C7—C6—H6	119.7
F2'—C10—F3'	110.4 (7)	C6—C7—H7	120.2
F1—C10—F2	107.9 (5)	C8—C7—H7	120.2
F2—C10—F3	105.7 (5)	C3—C8—H8	119.4
F1—C10—F3	108.3 (6)	C7—C8—H8	119.4
C1—Sn1—O1—C9	61.4 (4)	Sn1—C3—C8—C7	179.8 (3)
C2—Sn1—O1—C9	−60.3 (4)	C6—C7—C8—C3	0.9 (6)
C3—Sn1—O1—C9	−177.2 (4)	Sn1—O1—C9—O2	−2.6 (7)
C1—Sn1—C3—C8	−171.6 (3)	Sn1—O1—C9—C10	179.8 (3)
C2—Sn1—C3—C8	−5.4 (3)	O2—C9—C10—F3'	−131 (1)
O1—Sn1—C3—C8	91.7 (3)	O1—C9—C10—F3'	47 (1)
O2^i—Sn1—C3—C8	−90.6 (3)	O2—C9—C10—F2'	107 (1)
C1—Sn1—C3—C4	8.8 (3)	O1—C9—C10—F2'	−75 (1)
C2—Sn1—C3—C4	174.9 (3)	O2—C9—C10—F1	16 (1)
O1—Sn1—C3—C4	−88.0 (3)	O1—C9—C10—F1	−165.8 (9)
O2^i—Sn1—C3—C4	89.7 (3)	O2—C9—C10—F2	139.8 (8)
C8—C3—C4—C5	0.1 (5)	O1—C9—C10—F2	−42.4 (8)
Sn1—C3—C4—C5	179.8 (3)	O2—C9—C10—F3	−103.3 (8)
C3—C4—C5—C6	0.0 (6)	O1—C9—C10—F3	74.5 (8)
C4—C5—C6—C7	0.3 (7)	O2—C9—C10—F1'	−11 (1)
C5—C6—C7—C8	−0.7 (7)	O1—C9—C10—F1'	166.9 (9)
C4—C3—C8—C7	−0.5 (5)

Symmetry code: (i) −x+1, y+1/2, −z+3/2.