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The title compound, tetramolybdenum(VI) diterbate(III), was prepared by pyrolysis of Tb2(H2O)12Mo8O27·6H2O at 1023 K for 2 h in air. The structure consists of trigonal bipyramidal MoO5, tetrahedral MoO4, and monocapped trigonal prismatic TbO7 units. The two MoO5 and two MoO4 units are corner-shared, to form a Mo4O15 group.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018517/br6034sup1.cif
Contains datablocks General, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018517/br6034Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](Mo-O) = 0.004 Å
  • R factor = 0.023
  • wR factor = 0.060
  • Data-to-parameter ratio = 15.7

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Molecular Structure Corporation, 2000; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(I) top
Crystal data top
Mo4O15Tb2F(000) = 836
Mr = 941.60Dx = 4.629 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.7107 Å
a = 6.8666 (4) ÅCell parameters from 3943 reflections
b = 9.6596 (3) Åθ = 3.7–27.5°
c = 10.5866 (5) ŵ = 13.97 mm1
β = 105.827 (2)°T = 296 K
V = 675.57 (6) Å3Block, colorless
Z = 20.10 × 0.10 × 0.05 mm
Data collection top
Rigaku RAXIS-RAPID Imaging Plate
diffractometer
1454 reflections with F2 > 2.0σ(F2)
Detector resolution: 10.00 pixels mm-1Rint = 0.045
ω scansθmax = 27.5°
Absorption correction: numerical
(Higashi, 1999a,b)
h = 08
Tmin = 0.284, Tmax = 0.512k = 012
6254 measured reflectionsl = 1313
1545 independent reflections
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.05000(Max(Fo2,0) + 2Fc2)/3)2]
R[F2 > 2σ(F2)] = 0.023(Δ/σ)max = 0.001
wR(F2) = 0.060Δρmax = 1.82 e Å3
S = 0.90Δρmin = 1.97 e Å3
1543 reflectionsExtinction correction: Zachariasen(1967) type 2 Gaussian isotropic
98 parametersExtinction coefficient: 0.052 (1)
Special details top

Refinement. Refinement using reflections with F2 > -10.0 σ(F2). The weighted R-factor (wR) and goodness of fit (S) are based on F2. R-factor (gt) are based on F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Tb0.78645 (3)0.02347 (2)0.72258 (2)0.00878 (8)
Mo10.62161 (6)0.40522 (4)0.65547 (4)0.0101 (1)
Mo20.91738 (6)0.24357 (4)0.48824 (4)0.0097 (1)
O10.50000.50000.50000.023 (1)
O20.7563 (5)0.3652 (4)0.3829 (3)0.0165 (8)
O30.6110 (5)0.2267 (4)0.6456 (3)0.0175 (8)
O40.7783 (6)0.1534 (4)0.5792 (4)0.0199 (9)
O50.8769 (5)0.4423 (4)0.6818 (4)0.0192 (8)
O61.0193 (6)0.1280 (4)0.3965 (4)0.0200 (9)
O70.5571 (6)0.4720 (4)0.7922 (4)0.0188 (9)
O81.1158 (6)0.3305 (4)0.5992 (3)0.0208 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tb0.0097 (2)0.0078 (2)0.0091 (2)0.00022 (7)0.00296 (9)0.00045 (7)
Mo10.0090 (2)0.0097 (2)0.0111 (2)0.0008 (1)0.0016 (1)0.0003 (1)
Mo20.0123 (2)0.0090 (2)0.0083 (2)0.0015 (1)0.0034 (1)0.0001 (1)
O10.017 (3)0.029 (3)0.023 (2)0.006 (2)0.004 (2)0.019 (2)
O20.015 (2)0.019 (2)0.014 (2)0.002 (1)0.002 (1)0.007 (1)
O30.015 (2)0.010 (1)0.024 (2)0.004 (1)0.000 (1)0.000 (1)
O40.024 (2)0.017 (2)0.023 (2)0.005 (1)0.013 (1)0.013 (1)
O50.011 (1)0.024 (2)0.022 (2)0.003 (1)0.004 (1)0.006 (2)
O60.020 (2)0.019 (2)0.025 (2)0.001 (1)0.013 (1)0.007 (1)
O70.014 (2)0.025 (2)0.017 (2)0.000 (1)0.004 (1)0.010 (1)
O80.021 (2)0.021 (2)0.017 (2)0.001 (1)0.002 (1)0.007 (1)
Geometric parameters (Å, º) top
Tb—O42.276 (3)Mo1—O71.749 (3)
Tb—O6i2.303 (3)Mo1—O11.8695 (3)
Tb—O8ii2.304 (3)Mo1—O2vi2.544 (3)
Tb—O32.331 (3)Mo2—O61.747 (3)
Tb—O2iii2.335 (3)Mo2—O81.752 (4)
Tb—O7iv2.374 (4)Mo2—O41.760 (3)
Tb—O5v2.389 (3)Mo2—O21.782 (3)
Mo1—O31.728 (4)Mo2—O5i3.211 (4)
Mo1—O51.736 (3)
O4—Tb—O6i82.9 (1)O2iii—Tb—O5v75.2 (1)
O4—Tb—O8ii162.6 (1)O7iv—Tb—O5v142.1 (1)
O4—Tb—O3118.9 (1)O3—Mo1—O5103.9 (2)
O4—Tb—O2iii90.2 (1)O3—Mo1—O7113.7 (2)
O4—Tb—O7iv87.5 (1)O3—Mo1—O1115.7 (1)
O4—Tb—O5v83.2 (1)O3—Mo1—O2vi79.3 (1)
O6i—Tb—O8ii95.6 (1)O5—Mo1—O7105.3 (2)
O6i—Tb—O376.2 (1)O5—Mo1—O1103.3 (1)
O6i—Tb—O2iii149.8 (1)O5—Mo1—O2vi176.8 (2)
O6i—Tb—O7iv140.3 (1)O7—Mo1—O1113.3 (1)
O6i—Tb—O5v74.8 (1)O7—Mo1—O2vi73.2 (1)
O8ii—Tb—O377.2 (1)O1—Mo1—O2vi75.07 (8)
O8ii—Tb—O2iii82.5 (1)O6—Mo2—O8108.8 (2)
O8ii—Tb—O7iv104.1 (1)O6—Mo2—O4110.3 (2)
O8ii—Tb—O5v79.8 (1)O6—Mo2—O2110.4 (2)
O3—Tb—O2iii131.7 (1)O8—Mo2—O4108.0 (2)
O3—Tb—O7iv75.1 (1)O8—Mo2—O2109.9 (2)
O3—Tb—O5v140.6 (1)O4—Mo2—O2109.4 (2)
O2iii—Tb—O7iv68.1 (1)
Symmetry codes: (i) x+2, y, z+1; (ii) x+2, y+1/2, z+3/2; (iii) x, y1/2, z+1/2; (iv) x+1, y1/2, z+3/2; (v) x+2, y1/2, z+3/2; (vi) x+1, y, z+1.
 

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