Tricaesium dimolybdate(VI) bromide

Pakhomova, A.S.; Krivovichev, S.V.

doi:10.1107/S1600536809046297

inorganic compounds

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Volume 65| Part 12| December 2009| Page i87

doi:10.1107/S1600536809046297

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Tricaesium dimolybdate(VI) bromide

Anna S. Pakhomova ^a ^* and Sergey V. Krivovichev ^a

^aSt Petersburg State University, Universitetskaya nab. 7/9, 199034 St Petersburg, Russian Federation
^*Correspondence e-mail: a.s.pakhomova@mail.ru

(Received 28 October 2009; accepted 3 November 2009; online 7 November 2009)

The title compound, Cs₃(Mo₂O₇)Br, was synthesized by the reaction of CsNO₃, MoO₃ and 1-ethyl-3-methylimidazolium bromide. Its crystal structure is isotypic with K₃(Mo₂O₇)Br and contains (MoO₄)²⁻ tetrahedra which share an O atom to produce a [Mo₂O₇]²⁻ dimolybdate(VI) anion with a linear bridging angle and $[\overline{6}]$ m2 symmetry. The anions are linked by Cs atoms (site symmetry $[\overline{6}]$ m2), forming sheets parallel to (001). Br atoms (site symmetry $[\overline{6}]$ m2) are also part of this layer. Another type of Cs atom (3m site symmetry) is located in the interlayer space and connects the layers via Cs—O and Cs—Br interactions into a three-dimensional array.

Related literature

For the isotypic compound K₃(Mo₂O₇)Br, see: Becher & Fenske (1978 ). For dimolybdates with similar condensed anions made up of MoO₄ tetrahedra, see: Ce₂(MoO₄)₂(Mo₂O₇) (Fallon & Gatehouse, 1982 ); Mg₂Mo₂O₇ (Stadnicka et al., 1977 ).

Experimental

Crystal data

Cs₃(Mo₂O₇)Br
M_r = 782.52
Hexagonal, P 6₃ /m m c
a = 6.3993 (5) Å
c = 16.4870 (15) Å
V = 584.71 (8) Å³
Z = 2
Mo Kα radiation
μ = 14.77 mm⁻¹
T = 293 K
0.15 × 0.15 × 0.05 mm

Data collection

Stoe IPDS-2 diffractometer
Absorption correction: integration (X-RED and X-SHAPE; Stoe, 2005 ) T_min = 0.153, T_max = 0.532
5224 measured reflections
344 independent reflections
338 reflections with I > 2σ(I)
R_int = 0.044

Refinement

R[F² > 2σ(F²)] = 0.025
wR(F²) = 0.062
S = 1.18
344 reflections
20 parameters
Δρ_max = 0.60 e Å⁻³
Δρ_min = −1.21 e Å⁻³

Table 1
Selected bond lengths (Å)

Mo—O1	1.725 (4)
Mo—O2	1.8764 (7)

Data collection: X-AREA (Stoe, 2007 ); cell refinement: X-AREA; data reduction: X-RED (Stoe, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ATOMS (Dowty, 1999 ); software used to prepare material for publication: publCIF (Westrip, 2009 ).

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809046297/wm2275sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536809046297/wm2275Isup2.hkl

checkCIF report

Comment top

The structure of Cs₃(Mo₂O₇)Br contains one symmetrically independent Mo⁶⁺ cation which is tetrahedrally coordinated by O atoms. Two (MoO₄)^2- tetrahedra share a common O2 atom to form a [Mo₂O₇]^2- dimolybdate(VI) anion. The Mo—O2—Mo bond angle is linear and oriented along [001] (Fig. 1). In other dimolybdates(VI), this fragment differs from linearity and Mo—O—Mo bond angles range from 141.4° (Ce₂(MoO₄)₂(Mo₂O₇); Fallon & Gatehouse, 1982) to 160.6° (Mg₂Mo₂O₇; Stadnicka et al., 1977). The corner linkage of tetrahedra is associated with bond-length distortions: the <Mo—O1> bond length is 1.725 (4) Å, whereas the <Mo—O2> bond-length is 1.8764 (7) Å; the O—Mo—O bond angles range from 108.34 (14)° (for <O1—Mo—O1>) to 110.58 (13)° (for <O1—Mo—O2>). The structure also contains two symmetrically independent Cs atoms and one Br atom. Cs1 is coordinated by nine O atoms and one Br atom, whereas Cs2 is coordinated by six O atoms and three Br atoms. The <Cs—O> bond lengths are in the range from 3.126 (4) Å to 3.239 (4) Å. The <Cs—Br> bond lengths are 3.4268 (6) Å and 3.6946 (3) Å. The [Mo₂O₇]^2- anions are linked by Cs2 atoms to form sheets running parallel to (001). The three-dimensional connectivity of the structure is provided by Cs1 atoms located in the interlayer (Fig. 2).

Related literature top

For the isostructural compound K₃(Mo₂O₇)Br, see: Becher & Fenske (1978). For dimolybdates with similar condensed anions made up of MoO₄ tetrahedra, see: Ce₂(MoO₄)₂(Mo₂O₇) (Fallon & Gatehouse, 1982); Mg₂Mo₂O₇ (Stadnicka et al., 1977).

Experimental top

The title compound was prepared by the reaction of CsNO₃ (0.192 g), MoO₃ (0.146 g) and the ionic-liquid salt 1-ethyl-3-methylimidazolium bromide, [emim]Br (0.451 g). The mixture was heated to 453 K for 3 days in a teflon-lined steel autoclave with an internal volume of 20 ml. The obtained crystals were washed out with distilled water and dried in air at room temperature. A suitable colorless plate-shaped single-crystal was selected for X-ray structure analysis.

Computing details top

Data collection: X-AREA (Stoe, 2007); cell refinement: X-AREA (Stoe, 2007); data reduction: X-RED (Stoe, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: publCIF (Westrip, 2009).

Figures top

	Fig. 1. View of the linear [Mo₂O₇]^2- anion. Ellipsoids are drawn at the 50% probability level. [Symmetry codes: (iv) -y+1, x-y-1, z; (x) -x+y+2, -x, -z-1/2; (xi) -y, x-y-2, -z-1/2; (xii) x, y, -z-1/2; (xvii) -x+y+2, -x+1, z.]
	Fig. 2. The crystal structure of Cs₃(Mo₂O₇)Br in a projection approximately on (110). Cs atoms are represented as light-purple spheres and Br atoms as green spheres; MoO₄ tetrahedra are given in yellow and orange. Ellipsoids are drawn at the 50% probability level.

Tricaesium bromide dimolybdate top

Crystal data top

Cs₃(Mo₂O₇)Br	D_x = 4.445 Mg m⁻³
M_r = 782.52	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃/mmc	Cell parameters from 5704 reflections
Hall symbol: -P 6c 2c	θ = 2.5–29.5°
a = 6.3993 (5) Å	µ = 14.77 mm⁻¹
c = 16.4870 (15) Å	T = 293 K
V = 584.71 (8) Å³	Plate, colorless
Z = 2	0.15 × 0.15 × 0.05 mm
F(000) = 680

Data collection top

Stoe IPDS-2 diffractometer	344 independent reflections
Radiation source: fine-focus sealed tube	338 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.044
Detector resolution: 6.67 pixels mm^-1	θ_max = 29.2°, θ_min = 2.5°
rotation method scans	h = −8→8
Absorption correction: integration (X-RED and X-SHAPE; Stoe & Cie, 2007)	k = −7→8
T_min = 0.153, T_max = 0.532	l = −21→22
5224 measured reflections

Refinement top

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)] = 0.025	w = 1/[σ²(F_o²) + (0.0295P)² + 2.906P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.062	(Δ/σ)_max < 0.001
S = 1.18	Δρ_max = 0.60 e Å⁻³
344 reflections	Δρ_min = −1.21 e Å⁻³
20 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0306 (16)

Crystal data top

Cs₃(Mo₂O₇)Br	Z = 2
M_r = 782.52	Mo Kα radiation
Hexagonal, P6₃/mmc	µ = 14.77 mm⁻¹
a = 6.3993 (5) Å	T = 293 K
c = 16.4870 (15) Å	0.15 × 0.15 × 0.05 mm
V = 584.71 (8) Å³

Data collection top

Stoe IPDS-2 diffractometer	344 independent reflections
Absorption correction: integration (X-RED and X-SHAPE; Stoe & Cie, 2007)	338 reflections with I > 2σ(I)
T_min = 0.153, T_max = 0.532	R_int = 0.044
5224 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.025	20 parameters
wR(F²) = 0.062	0 restraints
S = 1.18	Δρ_max = 0.60 e Å⁻³
344 reflections	Δρ_min = −1.21 e Å⁻³

Special details top

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 (Å²) top

	x	y	z	U_iso*/U_eq
Cs1	1.3333	−0.3333	−0.04215 (3)	0.0227 (2)
Cs2	0.6667	−0.6667	−0.2500	0.0265 (3)
Mo	1.0000	0.0000	−0.13619 (4)	0.0166 (2)
O1	0.8543 (4)	−0.2913 (7)	−0.0994 (2)	0.0274 (9)
O2	1.0000	0.0000	−0.2500	0.029 (2)
Br	1.3333	−0.3333	−0.2500	0.0365 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Cs1	0.0239 (3)	0.0239 (3)	0.0204 (3)	0.01194 (14)	0.000	0.000
Cs2	0.0274 (3)	0.0274 (3)	0.0246 (4)	0.01372 (17)	0.000	0.000
Mo	0.0183 (3)	0.0183 (3)	0.0130 (4)	0.00917 (14)	0.000	0.000
O1	0.0328 (18)	0.018 (2)	0.0265 (18)	0.0091 (10)	0.0023 (7)	0.0046 (15)
O2	0.040 (4)	0.040 (4)	0.008 (4)	0.0200 (19)	0.000	0.000
Br	0.0434 (6)	0.0434 (6)	0.0227 (7)	0.0217 (3)	0.000	0.000

Geometric parameters (Å, º) top

Cs1—O1ⁱ	3.126 (4)	Cs2—O2^xv	3.6946 (3)
Cs1—O1ⁱⁱ	3.126 (4)	Cs2—O2^xiv	3.6946 (3)
Cs1—O1ⁱⁱⁱ	3.126 (4)	Cs2—O2	3.6946 (3)
Cs1—O1^iv	3.3441 (12)	Cs2—Br^xvi	3.6946 (3)
Cs1—O1^v	3.3441 (12)	Mo—O1^iv	1.725 (4)
Cs1—O1	3.3441 (12)	Mo—O1^xvii	1.725 (4)
Cs1—O1^vi	3.3441 (12)	Mo—O1	1.725 (4)
Cs1—O1^vii	3.3441 (12)	Mo—O2	1.8764 (7)
Cs1—O1^viii	3.3441 (12)	Mo—Cs1^xviii	4.0067 (4)
Cs1—Br	3.4268 (6)	Mo—Cs1^xvi	4.0067 (4)
Cs1—Cs1^ix	3.9475 (5)	Mo—Cs2^xviii	4.1438 (4)
Cs1—Cs1ⁱⁱⁱ	3.9475 (5)	Mo—Cs2^xix	4.1438 (4)
Cs2—O1^x	3.239 (4)	O1—Cs1ⁱⁱⁱ	3.126 (4)
Cs2—O1^v	3.239 (4)	O1—Cs1^xvi	3.3441 (12)
Cs2—O1^xi	3.239 (4)	O2—Mo^xii	1.8764 (7)
Cs2—O1	3.239 (4)	O2—Cs2^xviii	3.6946 (3)
Cs2—O1^xii	3.239 (4)	O2—Cs2^xix	3.6946 (3)
Cs2—O1^xiii	3.239 (4)	Br—Cs1^xii	3.4268 (6)
Cs2—Br^xiv	3.6946 (3)	Br—Cs2^xix	3.6946 (3)
Cs2—Br	3.6946 (3)	Br—Cs2^vi	3.6946 (3)

O1ⁱ—Cs1—O1ⁱⁱ	70.37 (12)	O1^v—Cs2—O2^xv	50.04 (7)
O1ⁱ—Cs1—O1ⁱⁱⁱ	70.37 (12)	O1^xi—Cs2—O2^xv	108.73 (3)
O1ⁱⁱ—Cs1—O1ⁱⁱⁱ	70.37 (12)	O1—Cs2—O2^xv	108.73 (3)
O1ⁱ—Cs1—O1^iv	68.67 (13)	O1^xii—Cs2—O2^xv	108.73 (3)
O1ⁱⁱ—Cs1—O1^iv	104.90 (6)	O1^xiii—Cs2—O2^xv	108.73 (3)
O1ⁱⁱⁱ—Cs1—O1^iv	137.64 (3)	Br^xiv—Cs2—O2^xv	60.0
O1ⁱ—Cs1—O1^v	104.90 (6)	Br—Cs2—O2^xv	60.0
O1ⁱⁱ—Cs1—O1^v	137.64 (3)	O1^x—Cs2—O2^xiv	108.73 (3)
O1ⁱⁱⁱ—Cs1—O1^v	68.67 (13)	O1^v—Cs2—O2^xiv	108.73 (3)
O1^iv—Cs1—O1^v	112.36 (6)	O1^xi—Cs2—O2^xiv	50.04 (7)
O1ⁱ—Cs1—O1	68.67 (13)	O1—Cs2—O2^xiv	108.73 (3)
O1ⁱⁱ—Cs1—O1	137.64 (3)	O1^xii—Cs2—O2^xiv	108.73 (3)
O1ⁱⁱⁱ—Cs1—O1	104.90 (6)	O1^xiii—Cs2—O2^xiv	50.04 (7)
O1^iv—Cs1—O1	49.43 (14)	Br^xiv—Cs2—O2^xiv	60.0
O1^v—Cs1—O1	65.19 (14)	Br—Cs2—O2^xiv	180.0
O1ⁱ—Cs1—O1^vi	137.64 (3)	O2^xv—Cs2—O2^xiv	120.0
O1ⁱⁱ—Cs1—O1^vi	68.67 (13)	O1^x—Cs2—O2	108.73 (3)
O1ⁱⁱⁱ—Cs1—O1^vi	104.90 (6)	O1^v—Cs2—O2	108.73 (3)
O1^iv—Cs1—O1^vi	112.36 (6)	O1^xi—Cs2—O2	108.73 (3)
O1^v—Cs1—O1^vi	112.36 (6)	O1—Cs2—O2	50.04 (7)
O1—Cs1—O1^vi	146.20 (13)	O1^xii—Cs2—O2	50.04 (7)
O1ⁱ—Cs1—O1^vii	104.90 (6)	O1^xiii—Cs2—O2	108.73 (3)
O1ⁱⁱ—Cs1—O1^vii	68.67 (13)	Br^xiv—Cs2—O2	180.0
O1ⁱⁱⁱ—Cs1—O1^vii	137.64 (3)	Br—Cs2—O2	60.0
O1^iv—Cs1—O1^vii	65.19 (14)	O2^xv—Cs2—O2	120.0
O1^v—Cs1—O1^vii	146.20 (13)	O2^xiv—Cs2—O2	120.0
O1—Cs1—O1^vii	112.36 (6)	O1^x—Cs2—Br^xvi	129.96 (7)
O1^vi—Cs1—O1^vii	49.43 (14)	O1^v—Cs2—Br^xvi	129.96 (7)
O1ⁱ—Cs1—O1^viii	137.64 (3)	O1^xi—Cs2—Br^xvi	71.27 (3)
O1ⁱⁱ—Cs1—O1^viii	104.90 (6)	O1—Cs2—Br^xvi	71.27 (3)
O1ⁱⁱⁱ—Cs1—O1^viii	68.67 (13)	O1^xii—Cs2—Br^xvi	71.27 (3)
O1^iv—Cs1—O1^viii	146.20 (13)	O1^xiii—Cs2—Br^xvi	71.27 (3)
O1^v—Cs1—O1^viii	49.43 (14)	Br^xiv—Cs2—Br^xvi	120.0
O1—Cs1—O1^viii	112.36 (6)	Br—Cs2—Br^xvi	120.0
O1^vi—Cs1—O1^viii	65.19 (14)	O2^xv—Cs2—Br^xvi	180.0
O1^vii—Cs1—O1^viii	112.36 (6)	O2^xiv—Cs2—Br^xvi	60.0
O1ⁱ—Cs1—Br	138.29 (8)	O2—Cs2—Br^xvi	60.0
O1ⁱⁱ—Cs1—Br	138.29 (8)	O1^iv—Mo—O1^xvii	108.34 (14)
O1ⁱⁱⁱ—Cs1—Br	138.29 (8)	O1^iv—Mo—O1	108.34 (14)
O1^iv—Cs1—Br	73.60 (6)	O1^xvii—Mo—O1	108.34 (14)
O1^v—Cs1—Br	73.60 (6)	O1^iv—Mo—O2	110.58 (13)
O1—Cs1—Br	73.60 (6)	O1^xvii—Mo—O2	110.58 (13)
O1^vi—Cs1—Br	73.60 (6)	O1—Mo—O2	110.58 (13)
O1^vii—Cs1—Br	73.60 (6)	Mo—O1—Cs1ⁱⁱⁱ	152.3 (2)
O1^viii—Cs1—Br	73.60 (6)	Mo—O1—Cs2	109.37 (16)
O1^x—Cs2—O1^v	100.09 (14)	Cs1ⁱⁱⁱ—O1—Cs2	98.33 (11)
O1^x—Cs2—O1^xi	67.58 (11)	Mo—O1—Cs1	99.46 (8)
O1^v—Cs2—O1^xi	142.54 (6)	Cs1ⁱⁱⁱ—O1—Cs1	75.10 (6)
O1^x—Cs2—O1	142.54 (6)	Cs2—O1—Cs1	99.88 (7)
O1^v—Cs2—O1	67.58 (11)	Mo—O1—Cs1^xvi	99.46 (8)
O1^xi—Cs2—O1	142.54 (6)	Cs1ⁱⁱⁱ—O1—Cs1^xvi	75.10 (6)
O1^x—Cs2—O1^xii	67.58 (11)	Cs2—O1—Cs1^xvi	99.88 (7)
O1^v—Cs2—O1^xii	142.54 (6)	Cs1—O1—Cs1^xvi	146.20 (13)
O1^xi—Cs2—O1^xii	67.58 (11)	Mo^xii—O2—Mo	180.0
O1—Cs2—O1^xii	100.09 (14)	Mo^xii—O2—Cs2^xviii	90.0
O1^x—Cs2—O1^xiii	142.54 (6)	Mo—O2—Cs2^xviii	90.0
O1^v—Cs2—O1^xiii	67.58 (11)	Mo^xii—O2—Cs2	90.0
O1^xi—Cs2—O1^xiii	100.09 (14)	Mo—O2—Cs2	90.0
O1—Cs2—O1^xiii	67.58 (11)	Cs2^xviii—O2—Cs2	120.0
O1^xii—Cs2—O1^xiii	142.54 (6)	Mo^xii—O2—Cs2^xix	90.0
O1^x—Cs2—Br^xiv	71.27 (3)	Mo—O2—Cs2^xix	90.0
O1^v—Cs2—Br^xiv	71.27 (3)	Cs2^xviii—O2—Cs2^xix	120.0
O1^xi—Cs2—Br^xiv	71.27 (3)	Cs2—O2—Cs2^xix	120.0
O1—Cs2—Br^xiv	129.96 (7)	Cs1^xii—Br—Cs1	180.0
O1^xii—Cs2—Br^xiv	129.96 (7)	Cs1^xii—Br—Cs2^xix	90.0
O1^xiii—Cs2—Br^xiv	71.27 (3)	Cs1—Br—Cs2^xix	90.0
O1^x—Cs2—Br	71.27 (3)	Cs1^xii—Br—Cs2	90.0
O1^v—Cs2—Br	71.27 (3)	Cs1—Br—Cs2	90.0
O1^xi—Cs2—Br	129.96 (7)	Cs2^xix—Br—Cs2	120.0
O1—Cs2—Br	71.27 (3)	Cs1^xii—Br—Cs2^vi	90.0
O1^xii—Cs2—Br	71.27 (3)	Cs1—Br—Cs2^vi	90.0
O1^xiii—Cs2—Br	129.96 (7)	Cs2^xix—Br—Cs2^vi	120.0
Br^xiv—Cs2—Br	120.0	Cs2—Br—Cs2^vi	120.0
O1^x—Cs2—O2^xv	50.04 (7)

Symmetry codes: (i) x−y, x−1, −z; (ii) y+2, −x+y+1, −z; (iii) −x+2, −y−1, −z; (iv) −y+1, x−y−1, z; (v) −x+y+2, −x, z; (vi) x+1, y, z; (vii) −x+y+3, −x+1, z; (viii) −y+1, x−y−2, z; (ix) −x+3, −y, −z; (x) −x+y+2, −x, −z−1/2; (xi) −y, x−y−2, −z−1/2; (xii) x, y, −z−1/2; (xiii) −y, x−y−2, z; (xiv) x−1, y−1, z; (xv) x, y−1, z; (xvi) x−1, y, z; (xvii) −x+y+2, −x+1, z; (xviii) x, y+1, z; (xix) x+1, y+1, z.

Experimental details

Crystal data
Chemical formula	Cs₃(Mo₂O₇)Br
M_r	782.52
Crystal system, space group	Hexagonal, P6₃/mmc
Temperature (K)	293
a, c (Å)	6.3993 (5), 16.4870 (15)
V (Å³)	584.71 (8)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	14.77
Crystal size (mm)	0.15 × 0.15 × 0.05

Data collection
Diffractometer	Stoe IPDS2 diffractometer
Absorption correction	Integration (X-RED and X-SHAPE; Stoe & Cie, 2007)
T_min, T_max	0.153, 0.532
No. of measured, independent and observed [I > 2σ(I)] reflections	5224, 344, 338
R_int	0.044
(sin θ/λ)_max (Å⁻¹)	0.685

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.025, 0.062, 1.18
No. of reflections	344
No. of parameters	20
Δρ_max, Δρ_min (e Å⁻³)	0.60, −1.21

Computer programs: X-AREA (Stoe, 2007), X-RED (Stoe, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ATOMS (Dowty, 1999), publCIF (Westrip, 2009).

Selected bond lengths (Å) top

Mo—O1

1.725 (4)

Mo—O2

1.8764 (7)

Acknowledgements

This work was supported by a President of the Russian Federation Grant for Young Doctors of Science (to SVK, grant No. MD-407.2009.5).

References

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