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Dilithium selenate hydrate, Li2SeO4·H2O, is confirmed to be isostructural with its sulfate analogue. It consists of a polar arrangement of LiO4, LiO3(H2O), and SeO4 tetrahedra [dav(Li-O) = 1.953 (8) Å and dav(Se-O) = 1.630 (3) Å], sharing vertices by way of Li-O-Li and Li-O-Se bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803002526/br6080sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803002526/br6080Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Se-O) = 0.003 Å
  • R factor = 0.029
  • wR factor = 0.073
  • Data-to-parameter ratio = 15.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

REFLT_03 From the CIF: _diffrn_reflns_theta_max 32.48 From the CIF: _reflns_number_total 1153 Count of symmetry unique reflns 897 Completeness (_total/calc) 128.54% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 256 Fraction of Friedel pairs measured 0.285 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure

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 (Shape Software, 1999); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
Li2(SeO4)·H2OF(000) = 164
Mr = 174.86Dx = 2.570 Mg m3
Monoclinic, P21Melting point: decomposes before melting K
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 5.5798 (3) ÅCell parameters from 896 reflections
b = 5.0284 (3) Åθ = 2.5–32.5°
c = 8.4521 (5) ŵ = 8.21 mm1
β = 107.634 (2)°T = 293 K
V = 226.00 (2) Å3Plate, colourless
Z = 20.28 × 0.12 × 0.04 mm
Data collection top
Bruker SMART1000 CCD
diffractometer
1153 independent reflections
Radiation source: fine-focus sealed tube1096 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
ω scansθmax = 32.5°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Bruker, 1999)
h = 88
Tmin = 0.207, Tmax = 0.735k = 47
2324 measured reflectionsl = 1112
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: isomorphous structure methods
R[F2 > 2σ(F2)] = 0.029H-atom parameters constrained
wR(F2) = 0.073 w = 1/[σ2(Fo2) + (0.0566P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.98(Δ/σ)max = 0.001
1153 reflectionsΔρmax = 1.24 e Å3
75 parametersΔρmin = 1.18 e Å3
1 restraintAbsolute structure: Flack (1983); 256 Friedel pairs [CHECK]
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.06 (2)
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
Li10.3149 (11)0.601 (2)0.4982 (7)0.0194 (10)
Li20.5618 (12)0.587 (3)0.8973 (8)0.0216 (14)
Se10.28578 (5)0.10066 (13)0.70808 (3)0.01246 (10)
O10.3272 (6)0.2227 (7)0.7109 (3)0.0200 (6)
O20.3942 (6)0.2293 (6)0.5666 (4)0.0198 (6)
O30.4447 (6)0.2206 (6)0.8887 (3)0.0188 (6)
O40.0081 (5)0.1759 (7)0.6716 (4)0.0225 (7)
O50.9058 (7)0.5620 (11)0.8993 (5)0.0427 (12)
H10.95940.47980.81060.09 (3)*
H20.99660.71860.93890.18 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Li10.022 (2)0.015 (3)0.021 (2)0.004 (5)0.0064 (19)0.001 (6)
Li20.023 (2)0.018 (4)0.023 (2)0.000 (4)0.006 (2)0.001 (4)
Se10.01582 (14)0.01037 (15)0.01104 (14)0.0002 (2)0.00386 (9)0.0001 (2)
O10.0323 (14)0.0108 (15)0.0156 (14)0.0006 (12)0.0051 (11)0.0010 (9)
O20.0277 (14)0.0177 (14)0.0184 (13)0.0049 (12)0.0138 (11)0.0033 (11)
O30.0235 (13)0.0163 (14)0.0129 (12)0.0033 (11)0.0002 (10)0.0004 (10)
O40.0157 (10)0.0279 (18)0.0233 (13)0.0025 (11)0.0049 (9)0.0050 (11)
O50.0325 (15)0.047 (3)0.057 (2)0.0053 (19)0.0252 (16)0.016 (2)
Geometric parameters (Å, º) top
Li1—O4i1.909 (6)Li2—O1iii1.965 (9)
Li1—O21.968 (12)Se1—O41.619 (3)
Li1—O2ii1.972 (8)Se1—O21.629 (3)
Li1—O1iii1.986 (8)Se1—O31.631 (3)
Li2—O51.919 (8)Se1—O11.641 (3)
Li2—O3iv1.940 (9)O5—H10.9794
Li2—O31.951 (13)O5—H20.9413
O4i—Li1—O2118.6 (5)O2—Se1—O1108.78 (16)
O4i—Li1—O2ii110.7 (4)O3—Se1—O1108.59 (15)
O2—Li1—O2ii105.1 (4)Se1—O1—Li2v123.3 (4)
O4i—Li1—O1iii111.7 (4)Se1—O1—Li1v117.5 (4)
O2—Li1—O1iii102.4 (4)Li2v—O1—Li1v109.9 (4)
O2ii—Li1—O1iii107.5 (5)Se1—O2—Li1119.5 (2)
O5—Li2—O3iv108.4 (4)Se1—O2—Li1vi126.5 (3)
O5—Li2—O3105.1 (6)Li1—O2—Li1vi111.1 (4)
O3iv—Li2—O3105.1 (4)Se1—O3—Li2vii125.9 (4)
O5—Li2—O1iii117.5 (5)Se1—O3—Li2117.8 (2)
O3iv—Li2—O1iii112.6 (6)Li2vii—O3—Li2113.1 (4)
O3—Li2—O1iii107.2 (4)Se1—O4—Li1viii136.3 (3)
O4—Se1—O2110.34 (16)Li2—O5—H1123.9
O4—Se1—O3108.89 (16)Li2—O5—H2112.1
O2—Se1—O3108.83 (17)H1—O5—H2111.7
O4—Se1—O1111.37 (18)
Symmetry codes: (i) x, y+1/2, z+1; (ii) x+1, y+1/2, z+1; (iii) x, y+1, z; (iv) x+1, y+1/2, z+2; (v) x, y1, z; (vi) x+1, y1/2, z+1; (vii) x+1, y1/2, z+2; (viii) x, y1/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H1···O4ix0.981.972.875 (6)153
O5—H2···O5x0.942.173.039 (5)154
Symmetry codes: (ix) x+1, y, z; (x) x+2, y+1/2, z+2.
 

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