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Single crystals of dicopper(II) cobalt(II) tellurium(VI) hexoxide, Cu
2CoTeO
6, were synthesized from a molten TeO
2 flux. The structure is of the bixbyite type with approximately cubic close-packed O atoms with Te
VI, Cu
II and Co
II present at
of the octahedral sites.
Supporting information
Key indicators
- Single-crystal X-ray study
- T = 292 K
- Mean (e-O) = 0.001 Å
- Disorder in main residue
- R factor = 0.014
- wR factor = 0.043
- Data-to-parameter ratio = 14.7
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio
PLAT301_ALERT_3_C Main Residue Disorder ......................... 22.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 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
1 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
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.
Crystal data top
Cu2CoTeO6 | Dx = 6.220 Mg m−3 |
Mr = 409.61 | Mo Kα radiation, λ = 0.71073 Å |
Cubic, Ia3 | Cell parameters from 280 reflections |
Hall symbol: -I 2b 2c 3 | θ = 4.3–33.2° |
a = 9.5677 (5) Å | µ = 19.87 mm−1 |
V = 875.84 (8) Å3 | T = 292 K |
Z = 8 | , black |
F(000) = 1480.0 | 0.06 × 0.05 × 0.05 mm |
Data collection top
Oxford Xcalibur CCD diffractometer | 280 independent reflections |
Radiation source: fine-focus sealed tube, Oxford diffraction Xcalibur3 | 278 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
ω scans | θmax = 33.2°, θmin = 4.3° |
Absorption correction: numerical (Crysalis RED; Oxford Diffraction, 2005) | h = −14→14 |
Tmin = 0.218, Tmax = 0.294 | k = −14→14 |
7504 measured reflections | l = −13→14 |
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)] = 0.014 | w = 1/[σ2(Fo2) + (0.0195P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.043 | (Δ/σ)max < 0.001 |
S = 1.75 | Δρmax = 0.77 e Å−3 |
280 reflections | Δρmin = −0.87 e Å−3 |
19 parameters | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.00185 (16) |
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 | Uiso*/Ueq | Occ. (<1) |
Te1 | 0.0000 | 0.0000 | 0.0000 | 0.00533 (14) | |
Cu1 | −0.2500 | −0.28177 (7) | 0.0000 | 0.00913 (14) | 0.667 |
Co1 | −0.2500 | −0.28177 (7) | 0.0000 | 0.00913 (14) | 0.333 |
O1 | 0.12042 (14) | 0.14287 (13) | −0.07720 (16) | 0.0100 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Te1 | 0.00533 (14) | 0.00533 (14) | 0.00533 (14) | −0.00001 (4) | −0.00001 (4) | −0.00001 (4) |
Cu1 | 0.0074 (2) | 0.0076 (3) | 0.0125 (2) | 0.000 | −0.00328 (10) | 0.000 |
Co1 | 0.0074 (2) | 0.0076 (3) | 0.0125 (2) | 0.000 | −0.00328 (10) | 0.000 |
O1 | 0.0105 (6) | 0.0089 (6) | 0.0107 (6) | −0.0033 (5) | −0.0007 (5) | 0.0016 (5) |
Geometric parameters (Å, º) top
Te1—O1 | 1.9332 (13) | Cu1—O1i | 1.9608 (15) |
Te1—O1i | 1.9332 (13) | Cu1—O1vi | 1.9608 (15) |
Te1—O1ii | 1.9335 (13) | Cu1—O1vii | 2.0481 (15) |
Te1—O1iii | 1.9335 (13) | Cu1—O1viii | 2.0481 (15) |
Te1—O1iv | 1.9339 (13) | Cu1—O1ix | 2.3400 (15) |
Te1—O1v | 1.9339 (13) | Cu1—O1x | 2.3400 (15) |
| | | |
O1—Te1—O1i | 180.00 (12) | O1i—Cu1—O1vi | 94.78 (8) |
O1—Te1—O1ii | 94.44 (6) | O1i—Cu1—O1vii | 166.87 (4) |
O1i—Te1—O1ii | 85.56 (6) | O1vi—Cu1—O1vii | 85.25 (6) |
O1—Te1—O1iii | 85.56 (6) | O1i—Cu1—O1viii | 85.25 (6) |
O1i—Te1—O1iii | 94.44 (6) | O1vi—Cu1—O1viii | 166.87 (4) |
O1ii—Te1—O1iii | 180.00 (5) | O1vii—Cu1—O1viii | 97.69 (8) |
O1—Te1—O1iv | 94.35 (6) | O1i—Cu1—O1ix | 119.81 (7) |
O1i—Te1—O1iv | 85.65 (6) | O1vi—Cu1—O1ix | 92.51 (5) |
O1ii—Te1—O1iv | 94.35 (6) | O1vii—Cu1—O1ix | 73.27 (7) |
O1iii—Te1—O1iv | 85.65 (6) | O1viii—Cu1—O1ix | 76.24 (5) |
O1—Te1—O1v | 85.65 (6) | O1i—Cu1—O1x | 92.51 (5) |
O1i—Te1—O1v | 94.35 (6) | O1vi—Cu1—O1x | 119.81 (7) |
O1ii—Te1—O1v | 85.65 (6) | O1vii—Cu1—O1x | 76.24 (5) |
O1iii—Te1—O1v | 94.35 (6) | O1viii—Cu1—O1x | 73.27 (7) |
O1iv—Te1—O1v | 180.00 (9) | O1ix—Cu1—O1x | 132.91 (8) |
Symmetry codes: (i) −x, −y, −z; (ii) z, x, y; (iii) −z, −x, −y; (iv) y, z, x; (v) −y, −z, −x; (vi) x−1/2, −y, z; (vii) y−1/2, −z−1/2, −x; (viii) −y, −z−1/2, x; (ix) −z−1/2, x−1/2, y; (x) z, x−1/2, −y. |
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