Poly[hexa-μ-acetato-bis­(dimethyl sulfoxide)­trimanganese(II)]

Wan, C.-Q.; Xiao, N.-Y.; Wang, Z.-J.

doi:10.1107/S1600536810042558

metal-organic compounds

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ISSN: 2056-9890

Volume 66| Part 11| November 2010| Page m1478

https://doi.org/10.1107/S1600536810042558

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Poly[hexa-μ-acetato-bis(dimethyl sulfoxide)trimanganese(II)]

Chong-Qing Wan,^a ^* Nai-You Xiao ^b and Zi-Jia Wang ^a

^aDepartment of Chemistry, Capital Normal University, Beijing 100048, People's Republic of China, and ^bChina Clean Coal Technology, China Coal Research Institute, Beijing 100013, People's Republic of China
^*Correspondence e-mail: wanchqing@yahoo.com.cn

(Received 22 September 2010; accepted 20 October 2010; online 30 October 2010)

In the title complex, [Mn₃(CH₃CO₂)₆(C₂H₆SO)₂]_n, the Mn^II ions exhibit similar MnO₆ octahedral coordination geometries but with different coordination environments. One type of Mn^II ion is surrounded by five acetate groups and a terminal dimethyl sulfoxide group, while the other lies on a twofold axis and is coordinated by six O atoms from three symmetry-related acetate ions. The acetate anions exhibit three independent bridging modes, which flexibly bridge the Mn^II ions along the c-axis direction, forming an infinite chain structure; the chains are further interconnected through weak C—H⋯O and C—H⋯S hydrogen-bonding interactions.

Related literature

For metal complexes of DMSO, see: Calligaris et al. (2004 ). For the structure of a related complex, see: Wang et al. (2000 ).

Experimental

Crystal data

[Mn₃(C₂H₃O₂)₆(C₂H₆OS)₂]
M_r = 675.34
Monoclinic, C 2
a = 12.8475 (16) Å
b = 12.5439 (16) Å
c = 8.6095 (11) Å
β = 94.906 (2)°
V = 1382.4 (3) Å³
Z = 2
Mo Kα radiation
μ = 1.56 mm⁻¹
T = 293 K
0.41 × 0.36 × 0.29 mm

Data collection

Bruker SMART CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2001 ) T_min = 0.883, T_max = 1.000
3821 measured reflections
1953 independent reflections
1919 reflections with I > 2σ(I)
R_int = 0.020

Refinement

R[F² > 2σ(F²)] = 0.021
wR(F²) = 0.056
S = 1.05
1953 reflections
161 parameters
1 restraint
H-atom parameters constrained
Δρ_max = 0.39 e Å⁻³
Δρ_min = −0.16 e Å⁻³
Absolute structure: Flack (1983 ), 653 Friedel pairs
Flack parameter: 0.034 (17)

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C8—H8B⋯O6ⁱ	0.96	2.45	3.367 (4)	160
C2—H2B⋯S1ⁱⁱ	0.96	2.99	3.841 (4)	147
Symmetry codes: (i) $[x-{\script{1\over 2}}, y+{\script{1\over 2}}, z]$ ; (ii) $[-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+1]$ .

Data collection: APEX2 (Bruker, 2007 ); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL and PLATON (Spek, 2009 ).

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810042558/pv2332sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810042558/pv2332Isup2.hkl

checkCIF report

Comment top

The coordination chemistry of dimethyl sulfoxid (DMSO) has been widely studied. Herein, we report the preparation and crystal strcuture of a new manganese(II) complex with dimethyl sulfoxide (DMSO). In the title complex, the two independent Mn^II ions (Mn1 and Mn2) exhibit a similar O6-octahedral coordination geometry with different coordination environments (Fig. 1). The Mn1 ion is surrounded by five acetates and one η¹-bonding DMSO, while the Mn2 lies on a two-fold axis and is coordinated by six oxygen atoms of three symmetry related acetate ions. The acetate anions exhibit three independent bridging modes, syn, syn η¹:η¹:µ²-mode (C2-symmetric O3-containing acetate and O5-, O6-containing acetate), the syn, syn, ant η¹:η²:µ³-mode (O1-, O2-containing acetate) and the syn, ant, syn, ant η²:η²:µ³-mode (C2-symmetric O7-containing acetate). The Mn1 and Mn2 ions are flexibly bridged by these anions and assemble into an infinite chain along the c direction (Fig. 2). The parallel arrays interconnect through C—H···O and C—H···S type H-bonding interactions (Table 1). In the termianl dimethyl sulfoxide, the S1═O4 of 1.501 (2)Å bond is slightly longer than that of the neat DMSO, which can be ascribed to the reduced bond order as that found in the protonated and η¹-coordinated alkyl sulfoxides (Calligaris et al., 2004). The Mn1—O4 bond length of 2.153 (2)Å is comparable to 2.158 (2)Å found in catena-(tetrakis(µ₂-thiocyanato-N,S)-bis(dimethyl sulfoxide-O)- manganese(II)-mercury(II) (Wang et al., 2000), in which the dimethyl sulfoxide shows a similar terminal η¹-coordinated bonding to the Mn^II.

Related literature top

For metal complexes of DMSO, see: Calligaris et al. (2004). For the structure of a related complex, see: Wang et al. (2000). Scheme - Mn atoms should not be lablelled Mn2, Mn2

Experimental top

Mn(CH₃CO₂)₂.4H₂O (25 mg, 0.1 mmol) was dissolved in 3 ml deionized water with stirring at room temperature. After half an hour, 1 ml dimethyl sulfoxide was added to the solution. The mixed solution was stirred for another half hour, and then filtered. The clear solution obtained was left to stand in the air to let the solvent to evaporate. The colorless crystals were deposited after one week (12.60 mg, yield 56%).

Structure description top

For metal complexes of DMSO, see: Calligaris et al. (2004). For the structure of a related complex, see: Wang et al. (2000). Scheme - Mn atoms should not be lablelled Mn2, Mn2

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Figures top

	Fig. 1. A view of the title complex with the atom-numbering scheme; hydrogen atoms are omitted for clarity. Displacement ellipsoids are drawn at 30% probability level. Symmetry codes: i x, y, z-1; ii -x+2,y,-z; iii -x + 2, y, -z +1.
	Fig. 2. Infinite chain of the Mn^II ions bridged by acetate anions along the c direction in a unit cell. Symmetry code: i -x + 2, y, -z.

Poly[hexa-µ-acetato-bis(dimethyl sulfoxide)trimanganese(II)] top

Crystal data top

[Mn₃(C₂H₃O₂)₆(C₂H₆OS)₂]	Z = 2
M_r = 675.34	F(000) = 690
Monoclinic, C2	D_x = 1.622 Mg m⁻³
Hall symbol: C 2y	Mo Kα radiation, λ = 0.71073 Å
a = 12.8475 (16) Å	θ = 2.4–25.1°
b = 12.5439 (16) Å	µ = 1.56 mm⁻¹
c = 8.6095 (11) Å	T = 293 K
β = 94.906 (2)°	Block, colorless
V = 1382.4 (3) Å³	0.41 × 0.36 × 0.29 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	1953 independent reflections
Radiation source: fine-focus sealed tube	1919 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.020
ω scans	θ_max = 25.1°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 2001)	h = −15→15
T_min = 0.883, T_max = 1.000	k = −12→14
3821 measured reflections	l = −10→9

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.021	H-atom parameters constrained
wR(F²) = 0.056	w = 1/[σ²(F_o²) + (0.033P)² + 0.3155P] P = (F_o² + 2F_c²)/3
S = 1.05	(Δ/σ)_max = 0.001
1953 reflections	Δρ_max = 0.39 e Å⁻³
161 parameters	Δρ_min = −0.16 e Å⁻³
1 restraint	Absolute structure: Flack (1983), 653 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.034 (17)

Crystal data top

[Mn₃(C₂H₃O₂)₆(C₂H₆OS)₂]	V = 1382.4 (3) Å³
M_r = 675.34	Z = 2
Monoclinic, C2	Mo Kα radiation
a = 12.8475 (16) Å	µ = 1.56 mm⁻¹
b = 12.5439 (16) Å	T = 293 K
c = 8.6095 (11) Å	0.41 × 0.36 × 0.29 mm
β = 94.906 (2)°

Data collection top

Bruker SMART CCD area-detector diffractometer	1953 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2001)	1919 reflections with I > 2σ(I)
T_min = 0.883, T_max = 1.000	R_int = 0.020
3821 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.021	H-atom parameters constrained
wR(F²) = 0.056	Δρ_max = 0.39 e Å⁻³
S = 1.05	Δρ_min = −0.16 e Å⁻³
1953 reflections	Absolute structure: Flack (1983), 653 Friedel pairs
161 parameters	Absolute structure parameter: 0.034 (17)
1 restraint

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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. An absolute structure was established with the Flack parameter of 0.034 (17).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mn1	0.91731 (2)	0.56819 (3)	0.13931 (4)	0.02995 (11)
Mn2	1.0000	0.43103 (4)	0.5000	0.03045 (14)
S1	0.70961 (5)	0.67013 (7)	0.27681 (10)	0.0504 (2)
O1	0.91650 (12)	0.53278 (16)	0.88461 (19)	0.0352 (4)
O2	0.87911 (14)	0.44946 (19)	0.6590 (2)	0.0447 (5)
O3	0.94917 (16)	0.73193 (16)	0.0982 (2)	0.0446 (5)
O4	0.75455 (15)	0.6046 (2)	0.1528 (2)	0.0526 (6)
O5	0.87347 (19)	0.4057 (2)	0.1696 (3)	0.0641 (6)
O6	0.89783 (16)	0.3166 (2)	0.3901 (2)	0.0517 (5)
O7	1.05675 (14)	0.59438 (15)	0.60213 (19)	0.0379 (4)
C1	0.85462 (19)	0.4827 (2)	0.7865 (3)	0.0318 (5)
C2	0.7442 (2)	0.4630 (3)	0.8279 (4)	0.0454 (7)
H2A	0.7355	0.4928	0.9287	0.068*
H2B	0.7312	0.3877	0.8299	0.068*
H2C	0.6958	0.4961	0.7515	0.068*
C3	1.0000	0.7770 (3)	0.0000	0.0376 (8)
C4	1.0000	0.8965 (4)	0.0000	0.0634 (14)
H4A	1.0425	0.9220	−0.0786	0.095*	0.50
H4B	1.0277	0.9220	0.1003	0.095*	0.50
H4C	0.9298	0.9220	−0.0217	0.095*	0.50
C5	0.7587 (3)	0.2664 (4)	0.2103 (5)	0.0792 (13)
H5A	0.7291	0.2898	0.1099	0.119*
H5B	0.7069	0.2712	0.2841	0.119*
H5C	0.7814	0.1937	0.2033	0.119*
C6	0.8501 (2)	0.3355 (2)	0.2627 (3)	0.0386 (6)
C7	0.6698 (3)	0.5766 (5)	0.4144 (5)	0.0873 (14)
H7A	0.7303	0.5483	0.4736	0.131*
H7B	0.6320	0.5197	0.3607	0.131*
H7C	0.6257	0.6113	0.4834	0.131*
C8	0.5846 (3)	0.7060 (4)	0.1907 (5)	0.0799 (13)
H8A	0.5918	0.7598	0.1130	0.120*
H8B	0.5432	0.7333	0.2694	0.120*
H8C	0.5511	0.6444	0.1429	0.120*
C9	1.0000	0.7628 (4)	0.5000	0.0727 (16)
H9A	0.9531	0.7883	0.4154	0.109*	0.50
H9B	1.0693	0.7883	0.4878	0.109*	0.50
H9C	0.9776	0.7883	0.5969	0.109*	0.50
C10	1.0000	0.6450 (4)	0.5000	0.0383 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mn1	0.02796 (17)	0.0394 (2)	0.02291 (18)	0.00325 (16)	0.00453 (12)	0.00263 (16)
Mn2	0.0318 (3)	0.0360 (3)	0.0238 (3)	0.000	0.00371 (19)	0.000
S1	0.0378 (4)	0.0585 (5)	0.0547 (5)	0.0060 (3)	0.0025 (3)	−0.0202 (4)
O1	0.0278 (8)	0.0502 (11)	0.0278 (9)	−0.0062 (8)	0.0037 (7)	−0.0038 (8)
O2	0.0401 (9)	0.0648 (14)	0.0305 (9)	−0.0086 (9)	0.0107 (8)	−0.0127 (9)
O3	0.0549 (11)	0.0398 (11)	0.0407 (11)	0.0029 (9)	0.0141 (9)	0.0029 (8)
O4	0.0341 (10)	0.0810 (17)	0.0428 (11)	0.0108 (9)	0.0043 (8)	−0.0150 (11)
O5	0.0691 (15)	0.0525 (15)	0.0704 (16)	−0.0129 (12)	0.0037 (12)	0.0102 (12)
O6	0.0554 (11)	0.0611 (14)	0.0382 (11)	−0.0123 (10)	0.0010 (9)	−0.0110 (10)
O7	0.0454 (9)	0.0452 (12)	0.0229 (8)	−0.0039 (8)	0.0019 (7)	0.0009 (8)
C1	0.0285 (12)	0.0419 (14)	0.0248 (12)	−0.0027 (10)	0.0020 (10)	0.0013 (11)
C2	0.0345 (13)	0.065 (2)	0.0369 (15)	−0.0113 (13)	0.0062 (11)	−0.0079 (13)
C3	0.0337 (17)	0.039 (2)	0.040 (2)	0.000	−0.0017 (15)	0.000
C4	0.061 (3)	0.041 (2)	0.092 (4)	0.000	0.031 (3)	0.000
C5	0.078 (2)	0.087 (3)	0.068 (2)	−0.039 (2)	−0.020 (2)	0.009 (2)
C6	0.0384 (13)	0.0347 (14)	0.0433 (15)	−0.0019 (11)	0.0079 (11)	−0.0041 (12)
C7	0.076 (2)	0.134 (4)	0.054 (2)	−0.005 (3)	0.0194 (18)	0.000 (3)
C8	0.0454 (17)	0.081 (3)	0.110 (3)	0.0282 (19)	−0.0133 (19)	−0.029 (3)
C9	0.120 (5)	0.046 (3)	0.051 (3)	0.000	0.000 (3)	0.000
C10	0.047 (2)	0.043 (2)	0.0272 (19)	0.000	0.0116 (17)	0.000

Geometric parameters (Å, º) top

Mn1—O3	2.130 (2)	C1—C2	1.513 (4)
Mn1—O5	2.136 (2)	C2—H2A	0.9600
Mn1—O4	2.1533 (19)	C2—H2B	0.9600
Mn1—O1ⁱ	2.2076 (15)	C2—H2C	0.9600
Mn1—O1ⁱⁱ	2.2365 (17)	C3—O3^iv	1.247 (3)
Mn1—O7ⁱ	2.2467 (17)	C3—C4	1.498 (6)
Mn2—O6	2.113 (2)	C4—H4A	0.9600
Mn2—O6ⁱ	2.113 (2)	C4—H4B	0.9600
Mn2—O2	2.1690 (18)	C4—H4C	0.9600
Mn2—O2ⁱ	2.1690 (18)	C5—C6	1.499 (5)
Mn2—O7	2.3224 (19)	C5—H5A	0.9600
Mn2—O7ⁱ	2.3224 (19)	C5—H5B	0.9600
S1—O4	1.501 (2)	C5—H5C	0.9600
S1—C8	1.768 (3)	C7—H7A	0.9600
S1—C7	1.773 (5)	C7—H7B	0.9600
O1—C1	1.275 (3)	C7—H7C	0.9600
O1—Mn1ⁱ	2.2076 (15)	C8—H8A	0.9600
O1—Mn1ⁱⁱⁱ	2.2365 (17)	C8—H8B	0.9600
O2—C1	1.239 (3)	C8—H8C	0.9600
O3—C3	1.247 (3)	C9—C10	1.477 (7)
O5—C6	1.245 (4)	C9—H9A	0.9600
O6—C6	1.233 (4)	C9—H9B	0.9600
O7—C10	1.264 (3)	C9—H9C	0.9600
O7—Mn1ⁱ	2.2467 (17)	C10—O7ⁱ	1.264 (3)

O3—Mn1—O5	175.34 (9)	O1—C1—C2	117.9 (2)
O3—Mn1—O4	90.32 (9)	C1—C2—H2A	109.5
O5—Mn1—O4	85.91 (10)	C1—C2—H2B	109.5
O3—Mn1—O1ⁱ	88.70 (8)	H2A—C2—H2B	109.5
O5—Mn1—O1ⁱ	94.97 (9)	C1—C2—H2C	109.5
O4—Mn1—O1ⁱ	177.66 (7)	H2A—C2—H2C	109.5
O3—Mn1—O1ⁱⁱ	90.78 (7)	H2B—C2—H2C	109.5
O5—Mn1—O1ⁱⁱ	87.19 (9)	O3^iv—C3—O3	126.1 (4)
O4—Mn1—O1ⁱⁱ	99.89 (7)	O3^iv—C3—C4	116.97 (19)
O1ⁱ—Mn1—O1ⁱⁱ	78.00 (7)	O3—C3—C4	116.97 (19)
O3—Mn1—O7ⁱ	90.53 (7)	C3—C4—H4A	109.5
O5—Mn1—O7ⁱ	92.12 (9)	C3—C4—H4B	109.5
O4—Mn1—O7ⁱ	88.74 (7)	H4A—C4—H4B	109.5
O1ⁱ—Mn1—O7ⁱ	93.39 (6)	C3—C4—H4C	109.5
O1ⁱⁱ—Mn1—O7ⁱ	171.26 (6)	H4A—C4—H4C	109.5
O6—Mn2—O6ⁱ	94.44 (13)	H4B—C4—H4C	109.5
O6—Mn2—O2	84.50 (8)	C6—C5—H5A	109.5
O6ⁱ—Mn2—O2	103.92 (8)	C6—C5—H5B	109.5
O6—Mn2—O2ⁱ	103.92 (8)	H5A—C5—H5B	109.5
O6ⁱ—Mn2—O2ⁱ	84.50 (8)	C6—C5—H5C	109.5
O2—Mn2—O2ⁱ	167.76 (13)	H5A—C5—H5C	109.5
O6—Mn2—O7	158.69 (8)	H5B—C5—H5C	109.5
O6ⁱ—Mn2—O7	105.48 (8)	O6—C6—O5	125.5 (3)
O2—Mn2—O7	83.42 (7)	O6—C6—C5	118.3 (3)
O2ⁱ—Mn2—O7	85.78 (8)	O5—C6—C5	116.2 (3)
O6—Mn2—O7ⁱ	105.48 (8)	S1—C7—H7A	109.5
O6ⁱ—Mn2—O7ⁱ	158.69 (8)	S1—C7—H7B	109.5
O2—Mn2—O7ⁱ	85.78 (8)	H7A—C7—H7B	109.5
O2ⁱ—Mn2—O7ⁱ	83.42 (7)	S1—C7—H7C	109.5
O7—Mn2—O7ⁱ	56.16 (9)	H7A—C7—H7C	109.5
O4—S1—C8	103.40 (16)	H7B—C7—H7C	109.5
O4—S1—C7	105.3 (2)	S1—C8—H8A	109.5
C8—S1—C7	98.3 (2)	S1—C8—H8B	109.5
C1—O1—Mn1ⁱ	126.19 (15)	H8A—C8—H8B	109.5
C1—O1—Mn1ⁱⁱⁱ	134.27 (15)	S1—C8—H8C	109.5
Mn1ⁱ—O1—Mn1ⁱⁱⁱ	97.36 (6)	H8A—C8—H8C	109.5
C1—O2—Mn2	147.63 (17)	H8B—C8—H8C	109.5
C3—O3—Mn1	132.0 (2)	C10—C9—H9A	109.5
S1—O4—Mn1	126.07 (12)	C10—C9—H9B	109.5
C6—O5—Mn1	146.5 (2)	H9A—C9—H9B	109.5
C6—O6—Mn2	120.7 (2)	C10—C9—H9C	109.5
C10—O7—Mn1ⁱ	142.22 (15)	H9A—C9—H9C	109.5
C10—O7—Mn2	92.1 (2)	H9B—C9—H9C	109.5
Mn1ⁱ—O7—Mn2	105.15 (7)	O7ⁱ—C10—O7	119.7 (4)
O2—C1—O1	124.1 (2)	O7ⁱ—C10—C9	120.16 (19)
O2—C1—C2	117.9 (2)	O7—C10—C9	120.16 (19)

O6—Mn2—O2—C1	163.4 (4)	O6—Mn2—O7—C10	−33.4 (2)
O6ⁱ—Mn2—O2—C1	70.2 (4)	O6ⁱ—Mn2—O7—C10	168.01 (9)
O2ⁱ—Mn2—O2—C1	−62.4 (4)	O2—Mn2—O7—C10	−89.32 (10)
O7—Mn2—O2—C1	−34.2 (4)	O2ⁱ—Mn2—O7—C10	84.91 (9)
O7ⁱ—Mn2—O2—C1	−90.5 (4)	O7ⁱ—Mn2—O7—C10	0.0
O5—Mn1—O3—C3	−96.9 (11)	O6—Mn2—O7—Mn1ⁱ	112.59 (19)
O4—Mn1—O3—C3	−132.66 (18)	O6ⁱ—Mn2—O7—Mn1ⁱ	−45.97 (9)
O1ⁱ—Mn1—O3—C3	45.22 (18)	O2—Mn2—O7—Mn1ⁱ	56.70 (8)
O1ⁱⁱ—Mn1—O3—C3	−32.76 (18)	O2ⁱ—Mn2—O7—Mn1ⁱ	−129.08 (8)
O7ⁱ—Mn1—O3—C3	138.60 (19)	O7ⁱ—Mn2—O7—Mn1ⁱ	146.02 (13)
C8—S1—O4—Mn1	161.6 (2)	Mn2—O2—C1—O1	2.3 (6)
C7—S1—O4—Mn1	−95.7 (2)	Mn2—O2—C1—C2	−177.9 (3)
O3—Mn1—O4—S1	−66.55 (18)	Mn1ⁱ—O1—C1—O2	−2.6 (4)
O5—Mn1—O4—S1	116.18 (19)	Mn1ⁱⁱⁱ—O1—C1—O2	−161.7 (2)
O1ⁱ—Mn1—O4—S1	−132 (2)	Mn1ⁱ—O1—C1—C2	177.7 (2)
O1ⁱⁱ—Mn1—O4—S1	−157.39 (17)	Mn1ⁱⁱⁱ—O1—C1—C2	18.5 (4)
O7ⁱ—Mn1—O4—S1	23.97 (18)	Mn1—O3—C3—O3^iv	−3.74 (11)
O3—Mn1—O5—C6	−114.0 (11)	Mn1—O3—C3—C4	176.26 (11)
O4—Mn1—O5—C6	−78.1 (4)	Mn2—O6—C6—O5	18.9 (4)
O1ⁱ—Mn1—O5—C6	104.1 (4)	Mn2—O6—C6—C5	−163.8 (3)
O1ⁱⁱ—Mn1—O5—C6	−178.2 (4)	Mn1—O5—C6—O6	−46.7 (6)
O7ⁱ—Mn1—O5—C6	10.5 (4)	Mn1—O5—C6—C5	135.9 (4)
O6ⁱ—Mn2—O6—C6	−148.6 (2)	Mn1ⁱ—O7—C10—O7ⁱ	−118.3 (3)
O2—Mn2—O6—C6	107.8 (2)	Mn2—O7—C10—O7ⁱ	0.0
O2ⁱ—Mn2—O6—C6	−63.2 (2)	Mn1ⁱ—O7—C10—C9	61.7 (3)
O7—Mn2—O6—C6	52.1 (3)	Mn2—O7—C10—C9	180.0
O7ⁱ—Mn2—O6—C6	23.7 (2)

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

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8B···O6^v	0.96	2.45	3.367 (4)	160
C2—H2B···S1^vi	0.96	2.99	3.841 (4)	147

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

Experimental details

Crystal data
Chemical formula	[Mn₃(C₂H₃O₂)₆(C₂H₆OS)₂]
M_r	675.34
Crystal system, space group	Monoclinic, C2
Temperature (K)	293
a, b, c (Å)	12.8475 (16), 12.5439 (16), 8.6095 (11)
β (°)	94.906 (2)
V (Å³)	1382.4 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	1.56
Crystal size (mm)	0.41 × 0.36 × 0.29

Data collection
Diffractometer	Bruker SMART CCD area-detector
Absorption correction	Multi-scan (SADABS; Bruker, 2001)
T_min, T_max	0.883, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections	3821, 1953, 1919
R_int	0.020
(sin θ/λ)_max (Å⁻¹)	0.597

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.021, 0.056, 1.05
No. of reflections	1953
No. of parameters	161
No. of restraints	1
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.39, −0.16
Absolute structure	Flack (1983), 653 Friedel pairs
Absolute structure parameter	0.034 (17)

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C8—H8B···O6ⁱ	0.96	2.45	3.367 (4)	160.3
C2—H2B···S1ⁱⁱ	0.96	2.99	3.841 (4)	147.3

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

Acknowledgements

The authors are grateful for financial support from the Project for Academic Human Resources Development in Institutions of Higher Learning Under the Jurisdiction of Beijing Municipality (PHR20100718).

References

Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
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Flack, H. D. (1983). Acta Cryst. A39, 876–881. CrossRef CAS Web of Science IUCr Journals Google Scholar
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