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This work is a correction of our earlier structural study where the structure of K2SeO4Te(OH)6 (KSeTe) was published in the non-centrosymmetric space group Cc [Dammak et al. (1999). J. Solid State Chem. 145, 612-618]. The present X-ray structure determination, using remeasured intensities, shows that KSeTe is monoclinic in space group C2/c. In this structure, the Te atom lies on a centre of symmetry and the Se atom on a twofold axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008329/br6184sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008329/br6184Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](Se-O) = 0.002 Å
  • R factor = 0.019
  • wR factor = 0.021
  • Data-to-parameter ratio = 11.2

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
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

Computing details top

Data collection: DENZO (Otwinowski & Minor, 1997); cell refinement: DENZO; data reduction: DENZO; program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: CRYSTALS (Watkin et al., 2001); molecular graphics: DIAMOND (Brandenburg & Brendt, 1999); software used to prepare material for publication: CRYSTALS.

potassium selenate tellurate top
Crystal data top
K2SeO4Te(OH)6F(000) = 840.0
Mr = 450.81Dx = 3.022 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 3431 reflections
a = 11.536 (2) Åθ = 2–25°
b = 6.427 (1) ŵ = 7.55 mm1
c = 13.898 (3) ÅT = 293 K
β = 105.95 (3)°Prism, white
V = 990.8 (3) Å30.1 × 0.05 × 0.05 mm
Z = 4
Data collection top
Nonius KappaCCD
diffractometer
883 reflections with I > 3.00σ(I)
Graphite monochromatorRint = 0.042
φ rotation scans with 2°stepsθmax = 25.7°, θmin = 3.1°
Absorption correction: empirical (using intensity measurements)
(MULABS in PLATON; Spek, 1998)
h = 013
Tmin = 0.641, Tmax = 0.680k = 07
3431 measured reflectionsl = 1616
918 independent reflections
Refinement top
Refinement on FHydrogen site location: difference Fourier map
Least-squares matrix: fullAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.019 Robust Weighting (Prince, 1982); W = [weight][1-(δF/6σF)2]2,
where [weight] is from the Chebychev polynomial: [weight] = 1.0/[A0T0(x) + A1T1(x) ··· + An-1]*Tn-1(x)]
where Ai are the Chebychev coefficients = 1.85 -0.632 1.40, respectively, and x = F /Fmax
wR(F2) = 0.021(Δ/σ)max = 0.002
S = 1.04Δρmax = 0.87 e Å3
883 reflectionsΔρmin = 0.56 e Å3
79 parametersExtinction correction: Larson 1970 Crystallographic Computing eq 22
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 87.3 (32)
Special details top

Experimental. Unit-cell dimensions were determined from more than a thousand reflections in all the angular range, taken from ten frames with φ steps of 2°·A 180° range in φ was scanned during data collection with 2°φ steps and 8 s exposure by frame·The crystal to detector distance was 28 mm.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Te10.25000.25000.00000.0147
Se10.00000.28752 (6)0.25000.0155
K10.64897 (6)0.6996 (1)0.64109 (5)0.0320
O10.23268 (19)0.2153 (3)0.13253 (14)0.0245
O20.09939 (16)0.1107 (3)0.05302 (14)0.0259
O30.16966 (17)0.5130 (3)0.01024 (13)0.0254
O40.11687 (17)0.1409 (3)0.29889 (14)0.0313
O50.03331 (16)0.4322 (3)0.33604 (13)0.0279
H10.167 (4)0.275 (5)0.135 (2)0.033 (9)*
H20.112 (3)0.027 (6)0.095 (3)0.05 (1)*
H30.100 (4)0.514 (6)0.059 (3)0.055 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Te10.01564 (18)0.01477 (17)0.01401 (16)0.00066 (7)0.0044 (1)0.00009 (6)
Se10.0155 (2)0.01606 (19)0.0148 (2)0.00000.00393 (14)0.0000
K10.0268 (3)0.0235 (3)0.0447 (4)0.0011 (3)0.0083 (3)0.0007 (3)
O10.0279 (11)0.0287 (9)0.0184 (8)0.0028 (8)0.0091 (7)0.0019 (7)
O20.0212 (9)0.0276 (9)0.0301 (9)0.0050 (7)0.0091 (7)0.0095 (8)
O30.029 (1)0.0182 (9)0.0265 (9)0.0069 (7)0.0029 (8)0.0007 (7)
O40.028 (1)0.034 (1)0.033 (1)0.0107 (8)0.0104 (8)0.0126 (8)
O50.030 (1)0.0278 (9)0.0284 (9)0.0003 (7)0.0115 (7)0.0114 (7)
Geometric parameters (Å, º) top
Te1—O11.9195 (18)K1—O5vii2.7775 (19)
Te1—O1i1.9195 (18)O1—O22.699 (3)
Te1—O21.9131 (18)O1—O2i2.721 (3)
Te1—O2i1.9131 (18)O1—O32.708 (3)
Te1—O31.9141 (17)O1—O3i2.713 (3)
Te1—O3i1.9141 (17)O1—O5ii2.824 (3)
Se1—O41.6322 (18)O2—O32.726 (3)
Se1—O4ii1.6322 (18)O2—O3i2.686 (3)
Se1—O51.6416 (16)O2—O4viii2.668 (3)
Se1—O5ii1.6416 (16)O3—O5ix2.724 (3)
K1—O1iii2.849 (2)O4—O4ii2.665 (4)
K1—O2iv2.847 (2)O4—O52.695 (2)
K1—O3v2.8580 (18)O4—O5ii2.638 (2)
K1—O4vi2.794 (2)O5—O5ii2.706 (3)
O1—Te1—O1i179.994O1—O2—O3i60.50 (7)
O1—Te1—O289.55 (8)O1i—O2—O3i60.11 (7)
O1i—Te1—O290.45 (8)O3—O2—O3i90.03 (7)
O1—Te1—O2i90.45 (8)Te1—O2—O4viii109.12 (8)
O1i—Te1—O2i89.55 (8)K1xi—O2—O4viii94.04 (7)
O2—Te1—O2i179.994O1—O2—O4viii138.1 (1)
O1—Te1—O389.89 (8)O1i—O2—O4viii73.90 (7)
O1i—Te1—O390.11 (8)O3—O2—O4viii131.45 (9)
O2—Te1—O390.85 (8)O3i—O2—O4viii78.16 (8)
O2i—Te1—O389.15 (8)Te1—O3—K1xii130.74 (8)
O1—Te1—O3i90.11 (8)Te1—O3—O145.13 (5)
O1i—Te1—O3i89.89 (8)K1xii—O3—O188.70 (7)
O2—Te1—O3i89.15 (8)Te1—O3—O1i45.02 (5)
O2i—Te1—O3i90.85 (8)K1xii—O3—O1i160.63 (9)
O3—Te1—O3i179.994O1—O3—O1i90.16 (7)
O4—Se1—O4ii109.47 (15)K1xii—O3—O2133.91 (8)
O4—Se1—O5110.84 (9)O1—O3—O259.57 (7)
O4ii—Se1—O5107.36 (9)O1i—O3—O260.02 (6)
O4—Se1—O5ii107.36 (9)Te1—O3—O2i45.41 (5)
O4ii—Se1—O5ii110.84 (9)K1xii—O3—O2i103.08 (7)
O5—Se1—O5ii110.99 (14)O1—O3—O2i60.57 (7)
O1iii—K1—O2iv96.13 (6)O1i—O3—O2i59.99 (7)
O1iii—K1—O3v118.44 (5)O2—O3—O2i89.97 (7)
O2iv—K1—O3v95.22 (6)Te1—O3—O5ix117.82 (9)
O1iii—K1—O4vi92.57 (6)K1xii—O3—O5ix105.42 (7)
O2iv—K1—O4vi168.01 (6)O1—O3—O5ix131.74 (9)
O3v—K1—O4vi73.33 (5)O1i—O3—O5ix89.66 (8)
O1iii—K1—O5vii168.82 (6)O2—O3—O5ix79.14 (8)
O2iv—K1—O5vii76.22 (5)O2i—O3—O5ix148.91 (9)
O3v—K1—O5vii70.94 (5)Se1—O4—K1vi122.2 (1)
O4vi—K1—O5vii96.23 (6)Se1—O4—O2xiii116.24 (9)
Te1—O1—K1x105.94 (8)K1vi—O4—O2xiii105.30 (8)
Te1—O1—O245.13 (6)K1vi—O4—O4ii155.78 (6)
K1x—O1—O272.31 (6)O2xiii—O4—O4ii96.49 (8)
K1x—O1—O2i133.55 (8)K1vi—O4—O5107.91 (8)
O2—O1—O2i89.81 (7)O2xiii—O4—O594.84 (8)
K1x—O1—O3131.75 (9)O4ii—O4—O558.95 (6)
O2—O1—O360.55 (7)K1vi—O4—O5ii94.95 (7)
O2i—O1—O359.31 (7)O2xiii—O4—O5ii152.65 (9)
K1x—O1—O3i73.97 (6)O4ii—O4—O5ii61.10 (7)
O2—O1—O3i59.51 (7)O5—O4—O5ii60.96 (9)
O2i—O1—O3i60.22 (7)Se1—O5—K1vii141.4 (1)
O3—O1—O3i89.84 (7)Se1—O5—O1ii101.34 (9)
Te1—O1—O5ii113.26 (9)K1vii—O5—O1ii88.03 (6)
K1x—O1—O5ii98.96 (7)Se1—O5—O3xiv108.76 (9)
O2—O1—O5ii89.79 (8)K1vii—O5—O3xiv97.85 (7)
O2i—O1—O5ii124.12 (9)O1ii—O5—O3xiv120.23 (8)
O3—O1—O5ii72.45 (7)K1vii—O5—O4165.47 (9)
O3i—O1—O5ii149.29 (9)O1ii—O5—O4106.28 (8)
Te1—O2—K1xi140.51 (9)O3xiv—O5—O477.34 (7)
Te1—O2—O145.32 (6)K1vii—O5—O4ii126.36 (8)
K1xi—O2—O1127.05 (8)O1ii—O5—O4ii66.77 (7)
K1xi—O2—O1i119.18 (8)O3xiv—O5—O4ii135.78 (9)
O1—O2—O1i90.19 (7)O4—O5—O4ii59.96 (9)
K1xi—O2—O396.16 (7)K1vii—O5—O5ii111.30 (5)
O1—O2—O359.88 (7)O1ii—O5—O5ii125.30 (9)
O1i—O2—O359.76 (7)O3xiv—O5—O5ii107.5 (1)
Te1—O2—O3i45.44 (5)O4—O5—O5ii58.47 (6)
K1xi—O2—O3i172.10 (8)O4ii—O5—O5ii60.57 (6)
Symmetry codes: (i) x+1/2, y+1/2, z; (ii) x, y, z+1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x+1/2, y+3/2, z+1/2; (vi) x+1, y+1, z+1; (vii) x+1/2, y+3/2, z+1; (viii) x, y, z1/2; (ix) x, y+1, z1/2; (x) x1/2, y+1/2, z1/2; (xi) x+1/2, y1/2, z+1/2; (xii) x1/2, y+3/2, z1/2; (xiii) x, y, z+1/2; (xiv) x, y+1, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O5ii0.85 (4)1.98 (4)2.824 (3)170 (4)
O2—H2···O4viii0.84 (4)1.83 (4)2.668 (3)171 (3)
O3—H3···O5ix0.90 (4)1.84 (4)2.724 (3)169 (4)
Symmetry codes: (ii) x, y, z+1/2; (viii) x, y, z1/2; (ix) x, y+1, z1/2.
 

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