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The title compound, Na2SeO3, contains two crystallograph­ically different Na+ ions, Na1 and Na2. Na1 is coordinated by four monodentate and one chelating SeO32- group, while two monodentate and two chelating selenite ions are attached to Na2. For both Na+ ions, a strongly distorted octahedral coordination results. The [NaO6] octahedra are linked via common edges. The SeO32- ion shows a pyramidal shape, due to the lone electron pair of the Se atom.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802019384/bt6206sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802019384/bt6206Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Se-O) = 0.004 Å
  • R factor = 0.031
  • wR factor = 0.072
  • Data-to-parameter ratio = 14.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.

disodium oxoselenate(IV) top
Crystal data top
Na2SeO3F(000) = 320
Mr = 172.94Dx = 3.413 Mg m3
Monoclinic, P21/cMelting point: not measured K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 4.9089 (13) ÅCell parameters from 2000 reflections
b = 10.0072 (15) Åθ = 3.0–28.0°
c = 6.8535 (15) ŵ = 11.22 mm1
β = 91.11 (3)°T = 293 K
V = 336.61 (13) Å3Column, colourless
Z = 40.25 × 0.17 × 0.11 mm
Data collection top
Stoe IPDS-I
diffractometer
808 independent reflections
Radiation source: fine-focus sealed tube571 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.069
Detector resolution: not measured pixels mm-1θmax = 28.1°, θmin = 3.6°
oscillation scansh = 66
Absorption correction: numerical
via crystal shape optimization (X-SHAPE; Stoe & Cie, 1999)
k = 1213
Tmin = 0.115, Tmax = 0.291l = 98
3856 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.031Secondary atom site location: difference Fourier map
wR(F2) = 0.072 w = 1/[σ2(Fo2) + (0.0349P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max < 0.001
808 reflectionsΔρmax = 0.90 e Å3
55 parametersΔρmin = 1.32 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
Na10.2431 (4)0.7470 (3)0.4151 (3)0.0190 (5)
Na20.7397 (4)0.9133 (3)0.6526 (3)0.0179 (5)
Se10.77619 (10)0.91566 (6)0.18757 (7)0.01143 (17)
O10.7517 (7)1.0567 (4)0.3253 (6)0.0163 (8)
O20.7152 (8)0.7920 (4)0.3523 (5)0.0169 (9)
O31.1158 (7)0.8996 (4)0.1645 (5)0.0169 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Na10.0183 (12)0.0174 (11)0.0213 (11)0.0018 (10)0.0037 (8)0.0041 (12)
Na20.0159 (11)0.0148 (11)0.0229 (11)0.0013 (10)0.0011 (8)0.0036 (11)
Se10.0112 (2)0.0095 (3)0.0136 (2)0.0005 (3)0.00239 (15)0.0002 (3)
O10.0131 (19)0.015 (2)0.0213 (18)0.0000 (16)0.0039 (14)0.0016 (17)
O20.019 (2)0.013 (2)0.019 (2)0.0006 (16)0.0035 (16)0.0024 (15)
O30.0168 (19)0.016 (2)0.0184 (18)0.0017 (17)0.0049 (14)0.0016 (16)
Geometric parameters (Å, º) top
Na1—O3i2.347 (4)Na2—O22.391 (5)
Na1—O3ii2.373 (4)Na2—O1iv2.438 (4)
Na1—O22.408 (4)Na2—O2vii2.473 (5)
Na1—O1iii2.518 (5)Na2—O1vi2.516 (4)
Na1—O1iv2.650 (4)Na2—O12.664 (4)
Na1—O2ii2.657 (5)Na2—Se1vi3.110 (2)
Na1—Se1ii3.224 (2)Na2—Se13.196 (2)
Na1—Na23.348 (3)Na2—Se1iv3.263 (2)
Na1—Se1iii3.390 (3)Na2—Se1vii3.306 (3)
Na1—Se1i3.400 (2)Se1—O31.685 (4)
Na1—Na2ii3.418 (4)Se1—O11.703 (4)
Na1—Na2v3.427 (3)Se1—O21.705 (4)
Na2—O3vi2.354 (5)
O3i—Na1—O3ii149.2 (2)O2—Na2—O1iv94.74 (15)
O3i—Na1—O2121.21 (16)O3vi—Na2—O2vii112.55 (15)
O3ii—Na1—O289.49 (14)O2—Na2—O2vii92.99 (12)
O3i—Na1—O1iii90.58 (16)O1iv—Na2—O2vii90.51 (14)
O3ii—Na1—O1iii91.10 (15)O3vi—Na2—O1vi65.47 (13)
O2—Na1—O1iii90.14 (14)O2—Na2—O1vi98.37 (15)
O3i—Na1—O1iv88.48 (14)O1iv—Na2—O1vi164.4 (2)
O3ii—Na1—O1iv90.43 (15)O2vii—Na2—O1vi97.16 (16)
O2—Na1—O1iv89.12 (14)O3vi—Na2—O190.50 (16)
O1iii—Na1—O1iv178.29 (18)O2—Na2—O163.27 (13)
O3i—Na1—O2ii87.20 (13)O1iv—Na2—O191.38 (14)
O3ii—Na1—O2ii62.04 (13)O2vii—Na2—O1156.25 (16)
O2—Na1—O2ii151.44 (19)O1vi—Na2—O187.04 (15)
O1iii—Na1—O2ii92.55 (14)O3—Se1—O1102.22 (18)
O1iv—Na1—O2ii88.84 (14)O3—Se1—O2100.35 (18)
O3vi—Na2—O2150.65 (17)O1—Se1—O2102.66 (18)
O3vi—Na2—O1iv99.06 (16)
Symmetry codes: (i) x1, y+3/2, z+1/2; (ii) x1, y, z; (iii) x+1, y1/2, z+1/2; (iv) x+1, y+2, z+1; (v) x1, y+3/2, z1/2; (vi) x+2, y+2, z+1; (vii) x, y+3/2, z+1/2.
 

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