trans-Tetra­bromo­bis­(di­methyl­amine)­tin

The title compound, [SnBr₄(C₂H₇N)₂], consists of separate centrosymmetric mol­ecules with nearly octahedral geometry, in which the central Sn metal is surrounded by four Br atoms and two di­methyl­amine ligands. The unique Sn-N bond length is 2.244 (3) Å and the two Sn-Br lengths are 2.5867 (11) and 2.5707 (12) Å. The C-N bond lengths of the amine ligand are 1.482 (6) and 1.492 (6) Å. The unique angle in the SnBr₄ plane is 90.82 (3)°, and the axial to equatorial angles are 86.18 (10) and 85.46 (10)°.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](N-C) = 0.005 Å
• R factor = 0.025
• wR factor = 0.065
• Data-to-parameter ratio = 21.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



DIFF_019  Alert A _diffrn_standards_number is missing
          Number of standards used in measurement.

DIFF_020  Alert A _diffrn_standards_interval_count and
          _diffrn_standards_interval_time are missing. Number of measurements
          between standards or time (min) between standards.


 2 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 0 Alert Level C = Please check

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

(I)

Crystal data

[SnBr4(C2H7N)2]	F(000) = 484
Mr = 528.50	Dx = 2.674 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3041 reflections
a = 6.592 (4) Å	θ = 3.0–25.1°
b = 12.029 (7) Å	µ = 14.08 mm^−1
c = 8.326 (5) Å	T = 298 K
β = 96.114 (11)°	Block, colorless
V = 656.5 (7) Å^3	0.28 × 0.21 × 0.14 mm
Z = 2

Data collection

Bruker SMART APEX diffractometer	1161 independent reflections
Radiation source: fine-focus sealed tube	1028 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.042
ω scans	θmax = 25.1°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 2001)	h = −7→7
Tmin = 0.034, Tmax = 0.135	k = −14→14
5130 measured reflections	l = −9→9

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)] = 0.026	H-atom parameters constrained
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0306P)^2 + 0.2351P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max < 0.001
1161 reflections	Δρmax = 0.71 e Å^−3
53 parameters	Δρmin = −0.73 e Å^−3
0 restraints	Extinction correction: SHELXTL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0021 (5)

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
Sn1	0.0000	0.0000	0.0000	0.02403 (16)
Br2	−0.24796 (7)	−0.01825 (4)	0.21934 (6)	0.04042 (18)
Br3	0.16035 (7)	−0.18946 (4)	0.08034 (6)	0.0438 (2)
N4	0.2523 (5)	0.0720 (3)	0.1709 (4)	0.0365 (9)
H4A	0.3651	0.0337	0.1488	0.044*
C5	0.3060 (9)	0.1898 (4)	0.1449 (7)	0.0552 (15)
H5A	0.4155	0.2115	0.2240	0.083*
H5B	0.1892	0.2359	0.1551	0.083*
H5C	0.3480	0.1983	0.0387	0.083*
C6	0.2406 (8)	0.0515 (5)	0.3464 (5)	0.0542 (14)
H6A	0.3559	0.0851	0.4081	0.081*
H6B	0.2411	−0.0271	0.3665	0.081*
H6C	0.1171	0.0833	0.3776	0.081*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sn1	0.0245 (3)	0.0287 (3)	0.0187 (2)	0.00402 (15)	0.00164 (16)	0.00229 (15)
Br2	0.0349 (3)	0.0584 (4)	0.0297 (3)	0.0060 (2)	0.0114 (2)	0.0074 (2)
Br3	0.0425 (3)	0.0368 (3)	0.0515 (3)	0.01180 (19)	0.0029 (2)	0.0108 (2)
N4	0.032 (2)	0.049 (2)	0.027 (2)	0.0048 (17)	−0.0039 (16)	−0.0008 (17)
C5	0.060 (4)	0.041 (3)	0.062 (4)	−0.007 (2)	−0.008 (3)	−0.008 (3)
C6	0.046 (3)	0.088 (4)	0.026 (3)	0.001 (3)	−0.004 (2)	−0.005 (3)

Geometric parameters (Å, º)

Sn1—N4	2.244 (3)	C5—H5A	0.9600
Sn1—Br3	2.5707 (12)	C5—H5B	0.9600
Sn1—Br2	2.5867 (11)	C5—H5C	0.9600
N4—C5	1.482 (6)	C6—H6A	0.9600
N4—C6	1.492 (6)	C6—H6B	0.9600
N4—H4A	0.9100	C6—H6C	0.9600
N4—Sn1—N4^i	180.0 (2)	C6—N4—Sn1	116.4 (3)
N4—Sn1—Br3^i	94.54 (10)	C5—N4—H4A	104.0
N4^i—Sn1—Br3^i	85.46 (10)	C6—N4—H4A	104.0
N4—Sn1—Br3	85.46 (10)	Sn1—N4—H4A	104.0
N4^i—Sn1—Br3	94.54 (10)	N4—C5—H5A	109.5
Br3^i—Sn1—Br3	180.000 (10)	N4—C5—H5B	109.5
N4—Sn1—Br2	93.82 (10)	H5A—C5—H5B	109.5
N4^i—Sn1—Br2	86.18 (10)	N4—C5—H5C	109.5
Br3^i—Sn1—Br2	89.18 (3)	H5A—C5—H5C	109.5
Br3—Sn1—Br2	90.82 (3)	H5B—C5—H5C	109.5
N4—Sn1—Br2^i	86.18 (10)	N4—C6—H6A	109.5
N4^i—Sn1—Br2^i	93.82 (10)	N4—C6—H6B	109.5
Br3^i—Sn1—Br2^i	90.82 (3)	H6A—C6—H6B	109.5
Br3—Sn1—Br2^i	89.18 (3)	N4—C6—H6C	109.5
Br2—Sn1—Br2^i	180.00 (3)	H6A—C6—H6C	109.5
C5—N4—C6	109.8 (4)	H6B—C6—H6C	109.5
C5—N4—Sn1	116.7 (3)

Symmetry code: (i) −x, −y, −z.