Bis(chlorido)(dimethyl-sulfoxide-κO)barium(II).

The title compound, [BaCl(2)(C(2)H(6)SO)], forms a Ba(6)Cl(9) cluster in which the BaCl(2) units are connected via dimethyl-sulfoxide (DMSO) and chloride bridges. The central Cl atom of the Ba(6)Cl(9) cluster is located on a threefold inversion axis and is coordinated octa-hedrally to six barium cations. In the crystal, the clusters are arranged in rows, which are inter-connected by the DMSO mol-ecules, forming a three-dimensional network.

Related literature

For general background to barium complexes with chloride bridges, see: Yang et al. (2006 ▶); Arion et al. (2001 ▶); Fenske et al. (1993 ▶). For further information on chelated barium clusters with a central chloride atom, see: Drozdov et al. (1994 ▶). For examples of barium–DMSO complexes, see: Harrowfield et al. (2004 ▶); Pi et al. (2009 ▶). For a description of the Cambridge Structural Database, see: Allen (2002 ▶).

Experimental

Crystal data

[BaCl2(C2H6OS)]

M = 286.37

Trigonal,

a = 15.680 (7) Å

c = 33.848 (6) Å

V = 7207 (5) Å3

Z = 36

Mo Kα radiation

μ = 5.79 mm−1

T = 298 K

0.18 × 0.12 × 0.10 mm

Data collection

Stoe IPDS 2 diffractometer

Absorption correction: numerical (X-SHAPE; Stoe & Cie, 2009 ▶) T min = 0.422, T max = 0.595

28344 measured reflections

1807 independent reflections

1783 reflections with I > 2σ(I)

R int = 0.059

Refinement

R[F 2 > 2σ(F 2)] = 0.023

wR(F 2) = 0.057

S = 1.25

1807 reflections

55 parameters

H-atom parameters constrained

Δρmax = 0.51 e Å−3

Δρmin = −0.54 e Å−3

Data collection: X-AREA (Stoe & Cie, 2009 ▶); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2009 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S160053681204069X/hg5254sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S160053681204069X/hg5254Isup2.hkl

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

[BaCl2(C2H6OS)]	Dx = 2.375 Mg m−3
Mr = 286.37	Mo Kα radiation, λ = 0.71073 Å
Trigonal, R3c	Cell parameters from 28704 reflections
Hall symbol: -R 3 2"c	θ = 1.5–57.3°
a = 15.680 (7) Å	µ = 5.79 mm−1
c = 33.848 (6) Å	T = 298 K
V = 7207 (5) Å3	Bloc, colourless
Z = 36	0.18 × 0.12 × 0.10 mm
F(000) = 4752

Stoe IPDS 2 diffractometer	1807 independent reflections
Radiation source: fine-focus sealed tube	1783 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.059
Detector resolution: 6.67 pixels mm-1	θmax = 27.3°, θmin = 2.6°
ω and φ scans	h = −20→19
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 2009)	k = −20→20
Tmin = 0.422, Tmax = 0.595	l = −43→43
28344 measured reflections

Refinement on F2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.023	Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.057	H-atom parameters constrained
S = 1.25	w = 1/[σ2(Fo2) + (0.0207P)2 + 30.0844P] where P = (Fo2 + 2Fc2)/3
1807 reflections	(Δ/σ)max < 0.001
55 parameters	Δρmax = 0.51 e Å−3
0 restraints	Δρmin = −0.54 e Å−3

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.

	x	y	z	Uiso*/Ueq
S1	0.24622 (7)	0.39751 (7)	0.00510 (3)	0.0417 (2)
O1	0.1864 (2)	0.38899 (19)	0.04210 (7)	0.0463 (6)
C2	0.2400 (4)	0.4882 (3)	−0.02432 (13)	0.0576 (10)*
H2A	0.1744	0.4620	−0.0344	0.086*
H2B	0.2855	0.5063	−0.0459	0.086*
H2C	0.2567	0.5452	−0.0085	0.086*
C1	0.3718 (4)	0.4668 (4)	0.01944 (14)	0.0614 (11)*
H1A	0.3880	0.4270	0.0359	0.092*
H1B	0.3826	0.5241	0.0339	0.092*
H1C	0.4128	0.4868	−0.0037	0.092*
Cl1	−0.03305 (8)	0.3333	0.0833	0.0548 (4)
Cl2	0.23027 (6)	0.18744 (6)	0.03813 (3)	0.03946 (18)
Cl4	0.0000	0.0000	0.10413 (4)	0.0396 (3)
Ba1	0.037103 (14)	0.191429 (13)	0.054807 (5)	0.03329 (8)
Cl3	0.0000	0.0000	0.0000	0.0356 (4)

	U11	U22	U33	U12	U13	U23
S1	0.0425 (4)	0.0386 (4)	0.0401 (4)	0.0172 (4)	0.0055 (3)	−0.0018 (3)
O1	0.0454 (14)	0.0441 (14)	0.0408 (13)	0.0160 (12)	0.0088 (11)	−0.0018 (11)
Cl1	0.0436 (4)	0.0669 (9)	0.0617 (8)	0.0334 (4)	−0.0147 (3)	−0.0295 (7)
Cl2	0.0385 (4)	0.0382 (4)	0.0424 (4)	0.0197 (3)	0.0019 (3)	−0.0004 (3)
Cl4	0.0412 (4)	0.0412 (4)	0.0363 (7)	0.0206 (2)	0.000	0.000
Ba1	0.03337 (11)	0.03172 (11)	0.03353 (12)	0.01533 (8)	0.00041 (7)	−0.00300 (7)
Cl3	0.0367 (5)	0.0367 (5)	0.0334 (9)	0.0183 (3)	0.000	0.000

S1—O1	1.530 (3)	Cl4—Ba1iv	3.2232 (13)
S1—C1	1.776 (5)	Cl4—Ba1ii	3.2232 (13)
S1—C2	1.778 (5)	Cl4—Ba1	3.2232 (13)
O1—Ba1i	2.752 (2)	Ba1—O1i	2.752 (2)
O1—Ba1	2.830 (3)	Ba1—Cl2iv	3.1528 (16)
C2—H2A	0.9600	Ba1—Cl2v	3.1968 (11)
C2—H2B	0.9600	Ba1—Cl3	3.3231 (11)
C2—H2C	0.9600	Ba1—Ba1i	4.3106 (16)
C1—H1A	0.9600	Ba1—Ba1v	4.6225 (10)
C1—H1B	0.9600	Ba1—Ba1iii	4.6225 (10)
C1—H1C	0.9600	Ba1—Ba1iv	4.776 (2)
Cl1—Ba1	3.0888 (16)	Cl3—Ba1v	3.3231 (11)
Cl1—Ba1i	3.0888 (16)	Cl3—Ba1vi	3.3231 (11)
Cl2—Ba1	3.1123 (16)	Cl3—Ba1iii	3.3231 (11)
Cl2—Ba1ii	3.1528 (16)	Cl3—Ba1iv	3.3231 (11)
Cl2—Ba1iii	3.1968 (11)	Cl3—Ba1ii	3.3231 (11)
O1—S1—C1	105.9 (2)	O1i—Ba1—Ba1i	40.11 (5)
O1—S1—C2	104.60 (19)	O1—Ba1—Ba1i	38.79 (5)
C1—S1—C2	98.7 (2)	Cl1—Ba1—Ba1i	45.751 (18)
S1—O1—Ba1i	146.52 (15)	Cl2—Ba1—Ba1i	95.556 (16)
S1—O1—Ba1	110.82 (13)	Cl2iv—Ba1—Ba1i	130.725 (16)
Ba1i—O1—Ba1	101.09 (8)	Cl2v—Ba1—Ba1i	107.06 (2)
S1—C2—H2A	109.5	Cl4—Ba1—Ba1i	119.27 (3)
S1—C2—H2B	109.5	Cl3—Ba1—Ba1i	161.700 (5)
H2A—C2—H2B	109.5	O1i—Ba1—Ba1v	173.27 (6)
S1—C2—H2C	109.5	O1—Ba1—Ba1v	114.60 (5)
H2A—C2—H2C	109.5	Cl1—Ba1—Ba1v	104.838 (18)
H2B—C2—H2C	109.5	Cl2—Ba1—Ba1v	103.16 (2)
S1—C1—H1A	109.5	Cl2iv—Ba1—Ba1v	43.656 (18)
S1—C1—H1B	109.5	Cl2v—Ba1—Ba1v	42.18 (2)
H1A—C1—H1B	109.5	Cl4—Ba1—Ba1v	99.24 (3)
S1—C1—H1C	109.5	Cl3—Ba1—Ba1v	45.933 (9)
H1A—C1—H1C	109.5	Ba1i—Ba1—Ba1v	139.897 (6)
H1B—C1—H1C	109.5	O1i—Ba1—Ba1iii	124.48 (6)
Ba1—Cl1—Ba1i	88.50 (3)	O1—Ba1—Ba1iii	79.47 (5)
Ba1—Cl2—Ba1ii	99.32 (2)	Cl1—Ba1—Ba1iii	137.642 (7)
Ba1—Cl2—Ba1iii	94.21 (2)	Cl2—Ba1—Ba1iii	43.606 (18)
Ba1ii—Cl2—Ba1iii	93.44 (2)	Cl2iv—Ba1—Ba1iii	102.98 (2)
Ba1iv—Cl4—Ba1ii	95.60 (3)	Cl2v—Ba1—Ba1iii	42.91 (2)
Ba1iv—Cl4—Ba1	95.60 (3)	Cl4—Ba1—Ba1iii	99.24 (3)
Ba1ii—Cl4—Ba1	95.60 (3)	Cl3—Ba1—Ba1iii	45.933 (9)
O1i—Ba1—O1	69.29 (9)	Ba1i—Ba1—Ba1iii	117.194 (11)
O1i—Ba1—Cl1	70.89 (6)	Ba1v—Ba1—Ba1iii	62.20 (2)
O1—Ba1—Cl1	69.92 (6)	O1i—Ba1—Ba1iv	118.10 (6)
O1i—Ba1—Cl2	83.11 (6)	O1—Ba1—Ba1iv	169.45 (5)
O1—Ba1—Cl2	73.36 (6)	Cl1—Ba1—Ba1iv	118.845 (16)
Cl1—Ba1—Cl2	140.52 (2)	Cl2—Ba1—Ba1iv	99.356 (16)
O1i—Ba1—Cl2iv	129.87 (6)	Cl2iv—Ba1—Ba1iv	40.024 (16)
O1—Ba1—Cl2iv	142.06 (6)	Cl2v—Ba1—Ba1iv	98.624 (16)
Cl1—Ba1—Cl2iv	85.41 (2)	Cl4—Ba1—Ba1iv	42.200 (17)
Cl2—Ba1—Cl2iv	133.71 (3)	Cl3—Ba1—Ba1iv	44.067 (9)
O1i—Ba1—Cl2v	142.50 (6)	Ba1i—Ba1—Ba1iv	151.522 (11)
O1—Ba1—Cl2v	73.31 (5)	Ba1v—Ba1—Ba1iv	58.899 (11)
Cl1—Ba1—Cl2v	99.01 (2)	Ba1iii—Ba1—Ba1iv	90.0
Cl2—Ba1—Cl2v	83.71 (2)	Ba1v—Cl3—Ba1	88.135 (18)
Cl2iv—Ba1—Cl2v	83.06 (2)	Ba1v—Cl3—Ba1vi	91.865 (18)
O1i—Ba1—Cl4	79.44 (6)	Ba1—Cl3—Ba1vi	180.000 (5)
O1—Ba1—Cl4	139.76 (6)	Ba1v—Cl3—Ba1iii	91.865 (18)
Cl1—Ba1—Cl4	123.06 (3)	Ba1—Cl3—Ba1iii	88.135 (18)
Cl2—Ba1—Cl4	78.438 (19)	Ba1vi—Cl3—Ba1iii	91.865 (18)
Cl2iv—Ba1—Cl4	77.857 (19)	Ba1v—Cl3—Ba1iv	88.135 (18)
Cl2v—Ba1—Cl4	131.44 (3)	Ba1—Cl3—Ba1iv	91.865 (18)
O1i—Ba1—Cl3	137.07 (5)	Ba1vi—Cl3—Ba1iv	88.135 (18)
O1—Ba1—Cl3	125.40 (5)	Ba1iii—Cl3—Ba1iv	180.000 (9)
Cl1—Ba1—Cl3	149.383 (17)	Ba1v—Cl3—Ba1ii	180.000 (8)
Cl2—Ba1—Cl3	67.244 (16)	Ba1—Cl3—Ba1ii	91.865 (18)
Cl2iv—Ba1—Cl3	66.799 (16)	Ba1vi—Cl3—Ba1ii	88.135 (18)
Cl2v—Ba1—Cl3	66.32 (2)	Ba1iii—Cl3—Ba1ii	88.135 (18)
Cl4—Ba1—Cl3	65.13 (3)	Ba1iv—Cl3—Ba1ii	91.865 (18)