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The crystal structure of the title compound, copper(II) diselenium(IV) pentoxide [Meunier, Svensson & Carpy, (1976). Acta Cryst. B32, 2664-2667], has been reinvestigated and confirmed to much higher precision, and anisotropic displacement parameters has been refined. The structure consists of CuO4 planar squares and Se2O5E2 (E = lone pair) dimers. The Cu atom has site symmetry \overline{1} and one O atom has site symmetry 2.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048045/hb2184sup1.cif
Contains datablocks CuSe2O5, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048045/hb2184Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](u-O) = 0.004 Å
  • R factor = 0.028
  • wR factor = 0.070
  • Data-to-parameter ratio = 16.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT021_ALERT_1_C Ratio Unique / Expected Reflections too High ... 1.01
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis RED (Oxford Diffraction, 2005); data reduction: CrysAlis RED; 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.

Copper(II) diselenium(IV) pentaoxide top
Crystal data top
CuO5Se2F(000) = 548
Mr = 301.46Dx = 4.478 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C2ycCell parameters from 1839 reflections
a = 12.3869 (19) Åθ = 0.2–0.6°
b = 4.8699 (7) ŵ = 21.08 mm1
c = 7.9917 (13) ÅT = 292 K
β = 111.953 (15)°Needle, green
V = 447.13 (12) Å30.32 × 0.08 × 0.04 mm
Z = 4
Data collection top
Oxford Xcalibur3 Diffractometer655 independent reflections
Radiation source: fine-focus sealed tube571 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
ω scans at different φθmax = 29.9°, θmin = 4.5°
Absorption correction: numerical
[X-RED32 (Stoe, 2001) and X-SHAPE (Stoe, 1999)'
h = 1717
Tmin = 0.218, Tmax = 0.642k = 66
1839 measured reflectionsl = 117
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)] = 0.028 w = 1/[σ2(Fo2) + (0.0331P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.070(Δ/σ)max < 0.001
S = 0.99Δρmax = 1.15 e Å3
655 reflectionsΔρmin = 0.95 e Å3
40 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0038 (6)
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
Se0.13990 (4)0.06450 (9)0.82983 (5)0.01230 (18)
Cu0.00000.50000.50000.0148 (2)
O10.00000.1180 (10)0.75000.0151 (9)
O20.1256 (3)0.2753 (8)0.6593 (4)0.0222 (7)
O30.1262 (3)0.2725 (7)0.9874 (4)0.0206 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Se0.0089 (2)0.0126 (3)0.0148 (2)0.00123 (15)0.00365 (15)0.00009 (14)
Cu0.0102 (4)0.0165 (4)0.0168 (4)0.0014 (3)0.0042 (3)0.0030 (3)
O10.0093 (19)0.016 (2)0.0192 (19)0.0000.0039 (16)0.000
O20.0140 (15)0.0255 (19)0.0246 (15)0.0026 (14)0.0044 (12)0.0140 (14)
O30.0120 (14)0.0213 (18)0.0267 (15)0.0020 (13)0.0052 (12)0.0098 (14)
Geometric parameters (Å, º) top
Se—O21.662 (3)Cu—O1v2.730 (3)
Se—O31.673 (3)O1—Seiii1.837 (2)
Se—O11.837 (2)O1—Cuvi2.730 (3)
Cu—O2i1.938 (3)O1—Cuvii2.730 (3)
Cu—O21.938 (3)O1—Cuiii3.612 (4)
Cu—O3ii1.949 (3)O2—Cuiii3.768 (3)
Cu—O3iii1.949 (3)O3—Cuiii1.949 (3)
Cu—O1iv2.730 (3)O3—Seviii2.827 (3)
O2—Se—O3103.50 (19)Se—O1—Cuvii109.49 (6)
O2—Se—O1102.50 (14)Seiii—O1—Cuvii109.02 (6)
O3—Se—O1101.91 (14)Cuvi—O1—Cuvii94.09 (15)
O2i—Cu—O2180.000 (1)Se—O1—Cuiii66.41 (12)
O2i—Cu—O3ii96.16 (14)Seiii—O1—Cuiii66.04 (12)
O2—Cu—O3ii83.84 (14)Cuvi—O1—Cuiii166.53 (11)
O2i—Cu—O3iii83.84 (14)Cuvii—O1—Cuiii99.38 (3)
O2—Cu—O3iii96.16 (14)Se—O1—Cu66.04 (12)
O3ii—Cu—O3iii180.0 (2)Seiii—O1—Cu66.41 (12)
O2i—Cu—O1iv82.90 (11)Cuvi—O1—Cu99.38 (3)
O2—Cu—O1iv97.10 (11)Cuvii—O1—Cu166.53 (11)
O3ii—Cu—O1iv82.52 (11)Cuiii—O1—Cu67.16 (8)
O3iii—Cu—O1iv97.48 (11)Se—O2—Cu134.49 (19)
O2i—Cu—O1v97.10 (11)Se—O2—Cuiii62.17 (10)
O2—Cu—O1v82.90 (11)Cu—O2—Cuiii82.18 (11)
O3ii—Cu—O1v97.48 (11)Se—O3—Cuiii133.77 (17)
O3iii—Cu—O1v82.52 (11)Se—O3—Seviii100.73 (13)
O1iv—Cu—O1v180.0Cuiii—O3—Seviii120.04 (14)
Se—O1—Seiii122.1 (3)Se—O3—Cu61.39 (9)
Se—O1—Cuvi109.02 (6)Cuiii—O3—Cu81.71 (10)
Seiii—O1—Cuvi109.49 (6)Seviii—O3—Cu113.52 (10)
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z1/2; (iii) x, y, z+3/2; (iv) x, y+1, z; (v) x, y, z+1; (vi) x, y1, z; (vii) x, y1, z+3/2; (viii) x+1/2, y+1/2, z+2.
 

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