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The title compound, lithium trimanganese bis­[trioxo­selenate(IV)] hexa­kis[hydrogentrioxoselenate(IV)], is built up from a vertex-sharing network of distorted MnIIIO6 octa­hedra, SeO3 and HSeO3 pyramids and unusual Li(OH)6 octa­hedra, resulting in a dense three-dimensional structure. Mn, Li and one Se atom have site symmetries of \overline{1}, \overline{3}, and 3, respectively. An O—H...O hydrogen bond helps to establish the crystal packing.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270107001588/fa3060sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270107001588/fa3060Isup2.hkl
Contains datablock I

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97; molecular graphics: ORTEP-3 (Farrugia, 1997) and ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXL97.

lithium trimanganese bis[trioxoselenate(IV)] hexakis[hydrogentrioxoselenate(IV)] top
Crystal data top
LiMn3(SeO3)2(HSeO3)6F(000) = 1644
Mr = 1193.46Dx = 3.740 Mg m3
Trigonal, R3Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -R 3Cell parameters from 2055 reflections
a = 11.1205 (7) ŵ = 15.61 mm1
c = 14.843 (1) ÅT = 293 K
V = 1589.65 (18) Å3Block, orange
Z = 30.12 × 0.11 × 0.10 mm
Data collection top
Bruker SMART1000 CCD area-detector
diffractometer
1283 independent reflections
Radiation source: fine-focus sealed tube1017 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
ω scansθmax = 32.5°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 1615
Tmin = 0.256, Tmax = 0.304k = 1616
5504 measured reflectionsl = 1922
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.024Hydrogen site location: difference Fourier map
wR(F2) = 0.051H-atom parameters constrained
S = 0.97 w = 1/[σ2(Fo2) + (0.0231P)2]
where P = (Fo2 + 2Fc2)/3
1283 reflections(Δ/σ)max < 0.001
57 parametersΔρmax = 0.66 e Å3
0 restraintsΔρmin = 0.62 e Å3
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
xyzUiso*/Ueq
Li10.00000.00000.00000.014 (2)
Mn10.50000.00000.00000.01285 (12)
Se10.66670.33330.00352 (3)0.01332 (10)
Se20.24779 (3)0.03816 (3)0.118531 (19)0.01641 (8)
O10.6117 (2)0.18051 (18)0.05156 (14)0.0184 (4)
O20.2766 (2)0.0008 (2)0.22770 (14)0.0220 (4)
O30.4109 (2)0.0652 (2)0.07860 (15)0.0214 (4)
O40.1816 (2)0.0688 (2)0.08317 (16)0.0242 (5)
H10.23630.15920.08100.029*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.009 (3)0.009 (3)0.022 (6)0.0047 (14)0.0000.000
Mn10.0128 (2)0.0100 (2)0.0153 (3)0.0053 (2)0.0020 (2)0.0004 (2)
Se10.01196 (13)0.01196 (13)0.0160 (2)0.00598 (6)0.0000.000
Se20.01468 (13)0.01390 (13)0.01889 (15)0.00581 (10)0.00124 (10)0.00142 (10)
O10.0211 (9)0.0112 (9)0.0215 (11)0.0069 (8)0.0043 (8)0.0009 (8)
O20.0270 (11)0.0189 (9)0.0157 (10)0.0082 (8)0.0000 (8)0.0012 (8)
O30.0176 (9)0.0157 (9)0.0275 (12)0.0058 (8)0.0093 (9)0.0021 (8)
O40.0197 (10)0.0217 (10)0.0327 (13)0.0113 (8)0.0083 (9)0.0032 (9)
Geometric parameters (Å, º) top
Li1—O42.155 (2)Se2—O21.664 (2)
Mn1—O31.8938 (19)Se2—O31.6963 (19)
Mn1—O11.9144 (18)Se2—O41.763 (2)
Mn1—O2i2.258 (2)O2—Mn1ii2.258 (2)
Se1—O11.7005 (18)O4—H10.8773
O4—Li1—O4iii90.44 (9)O2—Se2—O399.43 (10)
O4—Li1—O4iv89.56 (9)O2—Se2—O4102.42 (11)
O3v—Mn1—O188.03 (8)O3—Se2—O496.01 (10)
O3—Mn1—O191.97 (8)Se1—O1—Mn1125.19 (11)
O3v—Mn1—O2i91.23 (9)Se2—O2—Mn1ii120.95 (11)
O3—Mn1—O2i88.77 (9)Se2—O3—Mn1122.88 (11)
O1—Mn1—O2i88.65 (8)Se2—O4—Li1124.35 (11)
O1v—Mn1—O2i91.35 (8)Se2—O4—H1120.0
O1—Se1—O1vi98.82 (9)Li1—O4—H1112.1
Symmetry codes: (i) y+2/3, x+y+1/3, z+1/3; (ii) x+y+2/3, x+1/3, z+1/3; (iii) x+y, x, z; (iv) y, x+y, z; (v) x+1, y, z; (vi) y+1, xy, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H1···O2vii0.881.872.711 (3)159
Symmetry code: (vii) x+2/3, y+1/3, z+1/3.
 

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