catena-Poly[[dimethyl­tin(IV)]-μ-benzene-1,4-dicarboxyl­ato]

In the title compound, [Sn(CH₃)₂(C₈H₄O₄)], the coordination geometry around the Sn^IV centre can be described as highly distorted octa­hedral. The chelating benzene-1,4-dicarboxyl­ate ligands connect the centres to form an infinite one-dimensional polymeric chain structure.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• R factor = 0.032
• wR factor = 0.080
• Data-to-parameter ratio = 14.0

checkCIF/PLATON results

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Computing details

Data collection: SMART (Siemens, 1994); cell refinement: SMART and SAINT (Siemens, 1994); data reduction: SHELXTL (Sheldrick, 1997b); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

catena-Poly[[dimethyltin(IV)]-µ-benzene-1,4-dicarboxylato]

Crystal data

[Sn(CH3)2(C8H4O4)]	F(000) = 608
Mr = 312.87	Dx = 1.893 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 1335 reflections
a = 10.0617 (4) Å	θ = 2.2–25.0°
b = 14.6001 (6) Å	µ = 2.32 mm^−1
c = 7.5491 (3) Å	T = 173 K
β = 98.045 (1)°	Block, colorless
V = 1098.06 (8) Å^3	0.60 × 0.45 × 0.40 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	1910 independent reflections
Radiation source: fine-focus sealed tube	1568 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.024
ω scans	θmax = 25.0°, θmin = 2.0°
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996)	h = −7→11
Tmin = 0.241, Tmax = 0.396	k = −17→8
3646 measured reflections	l = −8→8

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.080	H-atom parameters constrained
S = 0.98	w = 1/[σ^2(Fo^2) + (0.0504P)^2] where P = (Fo^2 + 2Fc^2)/3
1910 reflections	(Δ/σ)max = 0.001
136 parameters	Δρmax = 0.69 e Å^−3
0 restraints	Δρmin = −1.10 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Sn	0.84024 (2)	0.606011 (19)	0.40852 (4)	0.03117 (14)
O1	0.5993 (3)	0.5724 (2)	0.2929 (5)	0.0526 (9)
O2	0.6922 (3)	0.7089 (2)	0.3298 (4)	0.0414 (7)
O3	−0.0175 (3)	0.7826 (2)	−0.0396 (4)	0.0418 (7)
O4	0.0774 (3)	0.9159 (2)	0.0258 (5)	0.0433 (8)
C1	0.7912 (5)	0.5785 (4)	0.6629 (7)	0.0523 (13)
C2	0.8780 (5)	0.5633 (4)	0.1558 (6)	0.0510 (12)
C3	0.5889 (4)	0.6572 (3)	0.2815 (6)	0.0402 (11)
C4	0.4593 (4)	0.7024 (3)	0.2111 (6)	0.0338 (10)
C5	0.4474 (4)	0.7967 (3)	0.2134 (6)	0.0388 (10)
C6	0.3265 (4)	0.8378 (3)	0.1480 (6)	0.0402 (11)
C7	0.2166 (4)	0.7844 (3)	0.0830 (5)	0.0327 (9)
C8	0.0869 (4)	0.8305 (3)	0.0209 (6)	0.0354 (10)
C9	0.2280 (4)	0.6900 (3)	0.0812 (6)	0.0387 (10)
C10	0.3496 (4)	0.6497 (3)	0.1443 (7)	0.0421 (11)
H1A	0.8712	0.5859	0.7520	0.078*
H1B	0.7580	0.5156	0.6668	0.078*
H1C	0.7214	0.6212	0.6893	0.078*
H2A	0.9745	0.5675	0.1495	0.076*
H2B	0.8290	0.6027	0.0639	0.076*
H2C	0.8484	0.4998	0.1357	0.076*
H5	0.5223	0.8333	0.2600	0.047*
H6	0.3189	0.9027	0.1476	0.048*
H9	0.1528	0.6531	0.0369	0.046*
H10	0.3580	0.5849	0.1417	0.051*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn	0.01986 (19)	0.0341 (2)	0.03721 (19)	0.00007 (12)	−0.00434 (12)	0.00055 (13)
O1	0.0311 (18)	0.0364 (18)	0.086 (3)	0.0034 (14)	−0.0066 (17)	0.0093 (17)
O2	0.0236 (15)	0.0380 (17)	0.0591 (19)	0.0009 (13)	−0.0070 (14)	0.0054 (14)
O3	0.0252 (15)	0.0415 (17)	0.0550 (19)	0.0021 (14)	−0.0070 (14)	−0.0005 (14)
O4	0.0297 (17)	0.0356 (18)	0.061 (2)	0.0036 (13)	−0.0055 (15)	0.0020 (15)
C1	0.050 (3)	0.063 (3)	0.046 (3)	0.015 (3)	0.015 (2)	0.005 (2)
C2	0.047 (3)	0.064 (3)	0.040 (3)	0.004 (2)	0.000 (2)	−0.001 (2)
C3	0.028 (2)	0.043 (3)	0.048 (3)	0.003 (2)	0.001 (2)	0.005 (2)
C4	0.022 (2)	0.042 (3)	0.036 (2)	0.0011 (18)	−0.0014 (17)	0.0088 (19)
C5	0.022 (2)	0.041 (3)	0.051 (3)	−0.0024 (18)	−0.0057 (18)	−0.004 (2)
C6	0.029 (2)	0.033 (2)	0.056 (3)	0.0009 (19)	−0.004 (2)	0.002 (2)
C7	0.026 (2)	0.039 (2)	0.032 (2)	0.0041 (19)	−0.0006 (17)	0.0050 (18)
C8	0.024 (2)	0.045 (3)	0.036 (2)	0.003 (2)	0.0000 (18)	0.0068 (19)
C9	0.029 (2)	0.037 (2)	0.047 (3)	−0.001 (2)	−0.0049 (19)	0.003 (2)
C10	0.032 (2)	0.032 (2)	0.060 (3)	−0.001 (2)	−0.003 (2)	0.003 (2)

Geometric parameters (Å, º)

Sn—C1	2.087 (5)	C6—H6	0.9500
Sn—C2	2.092 (5)	C4—C10	1.381 (6)
Sn—O2	2.140 (3)	C4—C5	1.382 (6)
Sn—O3^i	2.165 (3)	C5—H5	0.9500
Sn—O4^i	2.447 (3)	C7—C9	1.384 (6)
Sn—O1	2.507 (3)	C7—C8	1.485 (6)
O4—C8	1.251 (6)	C9—C10	1.381 (6)
O4—Sn^ii	2.447 (3)	C9—H9	0.9500
O1—C3	1.244 (6)	C10—H10	0.9500
O3—C8	1.292 (5)	C2—H2A	0.9800
O3—Sn^ii	2.165 (3)	C2—H2B	0.9800
O2—C3	1.295 (5)	C2—H2C	0.9800
C3—C4	1.492 (6)	C1—H1A	0.9800
C6—C5	1.384 (6)	C1—H1B	0.9800
C6—C7	1.386 (6)	C1—H1C	0.9800
C1—Sn—C2	151.4 (2)	C4—C5—C6	120.0 (4)
C1—Sn—O2	98.36 (17)	C4—C5—H5	120.0
C2—Sn—O2	99.44 (17)	C6—C5—H5	120.0
C1—Sn—O3^i	102.30 (18)	C9—C7—C6	120.1 (4)
C2—Sn—O3^i	100.90 (17)	C9—C7—C8	121.3 (4)
O2—Sn—O3^i	86.54 (12)	C6—C7—C8	118.6 (4)
C1—Sn—O4^i	89.20 (17)	O4—C8—O3	119.2 (4)
C2—Sn—O4^i	89.92 (16)	O4—C8—C7	120.7 (4)
O2—Sn—O4^i	142.90 (11)	O3—C8—C7	120.1 (4)
O3^i—Sn—O4^i	56.38 (11)	C10—C9—C7	119.5 (4)
C1—Sn—O1	86.63 (18)	C10—C9—H9	120.3
C2—Sn—O1	85.09 (17)	C7—C9—H9	120.3
O2—Sn—O1	55.89 (10)	C9—C10—C4	120.8 (4)
O3^i—Sn—O1	142.39 (11)	C9—C10—H10	119.6
O4^i—Sn—O1	161.21 (12)	C4—C10—H10	119.6
C8—O4—Sn^ii	86.2 (2)	Sn—C2—H2A	109.5
C3—O1—Sn	84.1 (3)	Sn—C2—H2B	109.5
C8—O3—Sn^ii	98.1 (3)	H2A—C2—H2B	109.5
C3—O2—Sn	99.7 (3)	Sn—C2—H2C	109.5
O1—C3—O2	120.3 (4)	H2A—C2—H2C	109.5
O1—C3—C4	121.7 (4)	H2B—C2—H2C	109.5
O2—C3—C4	118.0 (4)	Sn—C1—H1A	109.5
C5—C6—C7	120.0 (4)	Sn—C1—H1B	109.5
C5—C6—H6	120.0	H1A—C1—H1B	109.5
C7—C6—H6	120.0	Sn—C1—H1C	109.5
C10—C4—C5	119.6 (4)	H1A—C1—H1C	109.5
C10—C4—C3	119.8 (4)	H1B—C1—H1C	109.5
C5—C4—C3	120.6 (4)
C10—C4—C3—O1	−4.8 (7)	C9—C7—C8—O3	−1.3 (6)

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