inorganic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 67| Part 5| May 2011| Pages i34-i35

Pr16Mo21O56

aSciences Chimiques de Rennes, UMR CNRS No. 6226, Université de Rennes I – INSA Rennes, Avenue du Général Leclerc, 35042 Rennes CEDEX, France
*Correspondence e-mail: patrick.gougeon@univ-rennes1.fr

(Received 12 April 2011; accepted 26 April 2011; online 29 April 2011)

The structure of hexa­deca­praseodymium henicosa­molybden­um hexa­penta­contaoxide, Pr16Mo21O56, is isotypic with other rare earth representatives of formula type RE16Mo21O56 (RE = La, Ce, Nd). It is characterized by Mo10O18iO8a units (where i = inner and a = apical O atoms) containing biocta­hedral Mo10 clusters and octa­hedral MoO6 units that share some of their O atoms to form the Mo–O framework. The two independent Mo10 cluster units are centred at Wyckoff positions 2b and 2c and have point-group symmetry [\overline{1}]. The Mo atom of the MoO6 unit is likewise situated at an inversion centre (2d). The eight crystallographically different Pr3+ cations occupy irregular voids in the framework with coordination numbers to the O atoms varying between 8 and 11.

Related literature

For previous reports on the crystal structures of RE16Mo21O56 compounds, see: Gall & Gougeon (1993[Gall, P. & Gougeon, P. (1993). Acta Cryst. C49, 659-663.]) for RE = Ce; Gall & Gougeon (1998[Gall, P. & Gougeon, P. (1998). Z. Kristallogr. New Cryst. Struct. 213, 1-2.]) for RE = Nd; Gall et al. (1999[Gall, P., Gautier, R., Halet, J. F. & Gougeon, P. (1999). Inorg. Chem. 38, 4455-4461.]) for RE = La. For details of the i- and a-type ligand notation, see: Schäfer & von Schnering (1964[Schäfer, H. & von Schnering, H. G. (1964). Angew. Chem. 76, 833-845.]).

Experimental

Crystal data
  • Pr16Mo21O56

  • Mr = 5165.30

  • Monoclinic, P 21 /c

  • a = 13.427 (3) Å

  • b = 13.3935 (16) Å

  • c = 13.318 (3) Å

  • β = 100.102 (13)°

  • V = 2357.9 (8) Å3

  • Z = 2

  • Mo Kα radiation

  • μ = 21.65 mm−1

  • T = 293 K

  • 0.10 × 0.07 × 0.03 mm

Data collection
  • Nonius KappaCCD diffractometer

  • Absorption correction: multi-scan (PLATON; Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]) Tmin = 0.060, Tmax = 0.216

  • 97514 measured reflections

  • 18339 independent reflections

  • 15545 reflections with I > 2σ(I)

  • Rint = 0.040

Refinement
  • R[F2 > 2σ(F2)] = 0.025

  • wR(F2) = 0.049

  • S = 1.13

  • 18339 reflections

  • 422 parameters

  • Δρmax = 2.19 e Å−3

  • Δρmin = −2.34 e Å−3

Table 1
Selected bond lengths (Å)

Pr1—O28i 2.320 (2)
Pr1—O22 2.358 (2)
Pr1—O3 2.489 (2)
Pr1—O2 2.497 (2)
Pr1—O6ii 2.599 (2)
Pr1—O10 2.628 (2)
Pr1—O4ii 2.695 (2)
Pr1—O9ii 2.897 (2)
Pr1—O17 3.012 (2)
Pr1—O19 3.212 (2)
Pr2—O13ii 2.313 (2)
Pr2—O26 2.382 (2)
Pr2—O28i 2.392 (2)
Pr2—O16iii 2.461 (2)
Pr2—O15iii 2.513 (2)
Pr2—O23iii 2.6186 (19)
Pr2—O14 2.675 (2)
Pr2—O19 2.739 (2)
Pr2—O1ii 2.914 (2)
Pr3—O5ii 2.378 (2)
Pr3—O28i 2.396 (2)
Pr3—O6iv 2.428 (2)
Pr3—O19i 2.497 (2)
Pr3—O21i 2.499 (2)
Pr3—O10 2.835 (2)
Pr3—O1ii 2.836 (2)
Pr3—O8iv 2.854 (2)
Pr3—O22i 3.166 (2)
Pr3—O23iii 3.225 (2)
Pr3—O4ii 3.253 (2)
Pr4—O18 2.360 (2)
Pr4—O26i 2.3740 (19)
Pr4—O13iv 2.399 (2)
Pr4—O12 2.437 (2)
Pr4—O28i 2.563 (2)
Pr4—O25iii 2.723 (2)
Pr4—O18v 2.854 (2)
Pr4—O23iii 3.051 (2)
Pr4—O14 3.235 (2)
Pr4—O17 3.411 (2)
Pr4—O10 3.439 (2)
Pr5—O8ii 2.293 (2)
Pr5—O27vi 2.293 (2)
Pr5—O20vii 2.364 (2)
Pr5—O2vii 2.372 (2)
Pr5—O22vii 2.572 (2)
Pr5—O5vii 2.629 (2)
Pr5—O9ii 2.841 (2)
Pr5—O4vii 3.005 (2)
Pr5—O17vii 3.128 (2)
Pr6—O25ii 2.226 (2)
Pr6—O11iv 2.367 (2)
Pr6—O16viii 2.3794 (19)
Pr6—O12iv 2.485 (2)
Pr6—O18viii 2.602 (2)
Pr6—O14viii 2.752 (2)
Pr6—O27ix 2.753 (2)
Pr6—O13 2.797 (2)
Pr7—O12 2.331 (2)
Pr7—O26x 2.352 (2)
Pr7—O15 2.442 (2)
Pr7—O25xi 2.465 (2)
Pr7—O27i 2.474 (2)
Pr7—O24xi 2.598 (2)
Pr7—O18 2.675 (2)
Pr7—O17 2.810 (2)
Pr7—O7 3.128 (2)
Pr8—O27ix 2.309 (2)
Pr8—O21vii 2.384 (2)
Pr8—O9ii 2.389 (2)
Pr8—O3 2.442 (2)
Pr8—O7ii 2.509 (2)
Pr8—O20vii 2.700 (2)
Pr8—O24vii 2.708 (2)
Pr8—O4ii 3.235 (2)
Pr8—O1 3.360 (2)
Mo1—O1 1.939 (2)
Mo1—O4 2.004 (2)
Mo1—O3 2.009 (2)
Mo1—O2 2.046 (2)
Mo1—O5 2.175 (2)
Mo1—Mo2 2.6435 (5)
Mo1—Mo4 2.7048 (6)
Mo1—Mo5 2.7050 (4)
Mo1—Mo3 2.8049 (7)
Mo2—O7 1.973 (2)
Mo2—O8 1.979 (2)
Mo2—O4 2.008 (2)
Mo2—O6 2.019 (2)
Mo2—O9 2.159 (2)
Mo2—Mo5iv 2.7076 (5)
Mo2—Mo3 2.7191 (4)
Mo2—Mo4 2.7525 (5)
Mo3—O12 2.032 (2)
Mo3—O2 2.0508 (19)
Mo3—O7 2.077 (2)
Mo3—O10 2.095 (2)
Mo3—O11 2.0981 (19)
Mo3—Mo4iv 2.6477 (4)
Mo3—Mo5 2.7423 (5)
Mo3—Mo5iv 2.7819 (6)
Mo4—O13 1.963 (2)
Mo4—O1 2.083 (2)
Mo4—O11iv 2.088 (2)
Mo4—O6 2.088 (2)
Mo4—O10iv 2.0982 (19)
Mo4—Mo3iv 2.6477 (4)
Mo4—Mo5iv 2.7530 (6)
Mo4—Mo5 2.7756 (4)
Mo5—O8iv 2.018 (2)
Mo5—O11iv 2.045 (2)
Mo5—O3 2.0506 (19)
Mo5—O10 2.061 (2)
Mo5—Mo2iv 2.7076 (5)
Mo5—Mo4iv 2.7530 (6)
Mo5—Mo3iv 2.7819 (6)
Mo5—Mo5iv 2.8260 (6)
Mo6—O14 1.955 (2)
Mo6—O17 1.987 (2)
Mo6—O15 2.016 (2)
Mo6—O16 2.025 (2)
Mo6—O18 2.143 (2)
Mo6—Mo7 2.6087 (6)
Mo6—Mo9 2.7077 (4)
Mo6—Mo10xii 2.7396 (6)
Mo6—Mo8 2.7987 (5)
Mo7—O17 1.980 (2)
Mo7—O20 1.991 (2)
Mo7—O19 1.991 (2)
Mo7—O21 2.0146 (19)
Mo7—O22 2.133 (2)
Mo7—Mo10 2.7151 (6)
Mo7—Mo9 2.7257 (5)
Mo7—Mo8 2.7514 (4)
Mo8—O25 2.025 (2)
Mo8—O15 2.0509 (19)
Mo8—O20 2.075 (2)
Mo8—O24 2.0843 (19)
Mo8—O23 2.088 (2)
Mo8—Mo9xii 2.6006 (6)
Mo8—Mo10xii 2.7556 (5)
Mo8—Mo10 2.7648 (4)
Mo9—O26 1.955 (2)
Mo9—O19 2.064 (2)
Mo9—O14 2.084 (2)
Mo9—O23xii 2.0935 (19)
Mo9—O24xii 2.105 (2)
Mo9—Mo8xii 2.6006 (6)
Mo9—Mo10 2.7168 (5)
Mo9—Mo10xii 2.7422 (4)
Mo10—O16xii 2.0182 (19)
Mo10—O21 2.062 (2)
Mo10—O23xii 2.066 (2)
Mo10—O24 2.086 (2)
Mo10—Mo6xii 2.7396 (6)
Mo10—Mo9xii 2.7422 (4)
Mo10—Mo8xii 2.7556 (5)
Mo10—Mo10xii 2.8525 (7)
Mo11—O5vii 2.024 (2)
Mo11—O5 2.024 (2)
Mo11—O9xiii 2.027 (2)
Mo11—O9ii 2.027 (2)
Mo11—O22 2.048 (2)
Mo11—O22vii 2.048 (2)
Symmetry codes: (i) [x, -y+{\script{1\over 2}}, z-{\script{1\over 2}}]; (ii) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iii) [-x, y+{\script{1\over 2}}, -z+{\script{1\over 2}}]; (iv) -x+1, -y, -z; (v) -x, -y, -z; (vi) [-x+1, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]; (vii) -x+1, -y, -z+1; (viii) x+1, y, z; (ix) -x+1, -y+1, -z+1; (x) [-x, y-{\script{1\over 2}}, -z+{\script{1\over 2}}]; (xi) [x, -y-{\script{1\over 2}}, z-{\script{1\over 2}}]; (xii) -x, -y, -z+1; (xiii) [x, -y-{\script{1\over 2}}, z+{\script{1\over 2}}].

Data collection: COLLECT (Nonius, 1998[Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: COLLECT; data reduction: EVALCCD (Duisenberg et al., 2003[Duisenberg, A. J. M., Kroon-Batenburg, L. M. J. & Schreurs, A. M. M. (2003). J. Appl. Cryst. 36, 220-229.]); program(s) used to solve structure: SIR97 (Altomare et al., 1999[Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Bergerhoff, 1996[Bergerhoff, G. (1996). DIAMOND. University of Bonn, Germany.]); software used to prepare material for publication: SHELXL97.

Supporting information


Comment top

Pr16Mo21O56 is isotypic with the Ce16Mo21O56 (Gall & Gougeon, 1993) structure type that has been described in the early 1990s. Subsequently, we also reported the crystal structures of the Nd (Gall & Gougeon, 1998) and La (Gall et al., 1999) members of this formula type. The crystal structure is based on Mo10O18iO8a cluster units sharing two or four apical Oa atoms with adjacent MoO6 octahedra (Figs. 1 and 2). For details of the i- and a-type ligand notation, see: Schäfer & von Schnering (1964). The Mo core of the two crystallographically independent Mo10O18iO8a units results from metal edge-sharing of two Mo6 octahedra. The Mo10(I) cluster formed by the Mo1, Mo2, Mo3, Mo4 and Mo5 atoms are centred on 2b position and the Mo10(II) cluster formed by the Mo6, Mo7, Mo8, Mo9 and Mo10 atoms on 2c position, while the single Mo11 atoms occupy the inversion centres located at the center of four of the six faces (2d position) of the unit-cell. Figure 2 shows the interunit linkage through the apical oxygen atoms between the Mo10(II) clusters and single Mo atoms within the slabs parallel to the bc plane. One can notice that the Mo10(II) clusters are linked to four single Mo atoms, whereas the Mo10(I) ones are only linked to two Mo atoms through oxygen atoms. Consequently, the connectivity formula for the Mo10O18iO8a and MoO6 units can be described as follows: MoO6/2Mo10O18iO4aO4/2a-a- Mo10O18iO6aO2/2a-a. In the Mo10O18iO8a cluster units present in Pr16Mo21O56, the Mo—Mo distances range between 2.6435 (5) and 2.8260 (6) Å and between 2.6087 (6) and 2.8525 (7) Å in the Mo10 clusters I and II, respectively. With the exception of Mo5 and Mo10, which are shared by both octahedra forming the Mo10 clusters and are surrounded by four O atoms, all the other Mo atoms are bonded to five O atoms in an approximately square-pyramidal environment (Figs. 3, 4). The Mo—O distances lie between 1.955 (2) and 2.143 (2) Å in cluster I and between 1.939 (2) and 2.175 (2) Å in cluster II. The single Mo atoms are surrounded by six O atoms forming a slightly tetragonally distorted octahedron with four oxygen atoms [2× O5 and 2× O9] at 2.024 (2) and 2.027 (2) Å and two O22 atoms at 2.048 (2) Å. All the eight different Pr3+ ions are in general positions and occupy irregularly O-coordinated sites inbetween the Mo10O18iO8a units. The coordination numbers of the Pr3+ ions vary from 8 to 11 with Pr—O distances spreading over a wide range [2.226 (2) to 3.439 (2) Å].

Related literature top

For previous reports on the crystal structures of RE16Mo21O56 compounds, see: Gall & Gougeon (1993) for RE = Ce; Gall & Gougeon (1998) for RE = Nd; Gall et al. (1999) for RE = La. For details of the i- and a-type ligand notation, see: Schäfer & von Schnering (1964).

Experimental top

Single crystals of Pr16Mo21O56 were obtained from a mixture of Pr6O11, MoO3, and Mo with a nominal composition Pr2Mo2O7. Before use, Mo powder was reduced under H2 flowing gas at 1273 K during ten hours in order to eliminate any trace of oxygen. The initial mixture (ca 4 g) was cold pressed and loaded into a molybdenum crucible, which was sealed under a low argon pressure using an arc welding system. The charge was heated at the rate of 300 K/h up to 2000 K, the temperature which was held for 18 hours, then cooled at 100 K/h down to 1373 K and finally furnace cooled.

Refinement top

The highest peak and the deepest hole are located 0.636 Å and 0.70 Å from Pr1 and Pr2, respectively.

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT (Nonius, 1998); data reduction: EVALCCD (Duisenberg et al., 20033); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. : Projection of the crystal structure of Pr16Mo21O56 on the ac plane. Displacement ellipsoids are drawn at the 97% probability level.
[Figure 2] Fig. 2. : The interunit linkage through the apical oxygen atoms between the Mo10 clusters and single Mo atoms.
[Figure 3] Fig. 3. : Plot showing the atom-numbering scheme of the Mo10O18iO8<a/i>a unit (Mo10(I)). Displacement ellipsoids are drawn at the 97% probability level.
[Figure 4] Fig. 4. : Plot showing the atom-numbering scheme of the Mo10O18iO8<a/i>a unit (Mo10(II)). Displacement ellipsoids are drawn at the 97% probability level.
hexadecapraseodymium henicosamolybdenum hexapentacontaoxide top
Crystal data top
Pr16Mo21O56F(000) = 4548
Mr = 5165.30Dx = 7.275 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 96298 reflections
a = 13.427 (3) Åθ = 3.5–44.0°
b = 13.3935 (16) ŵ = 21.65 mm1
c = 13.318 (3) ÅT = 293 K
β = 100.102 (13)°Irregular block, black
V = 2357.9 (8) Å30.10 × 0.07 × 0.03 mm
Z = 2
Data collection top
Nonius KappaCCD
diffractometer
18339 independent reflections
Radiation source: fine-focus sealed tube15545 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.040
ϕ scans (κ = 0) + additional ω scansθmax = 44.0°, θmin = 3.5°
Absorption correction: multi-scan
(PLATON; Spek, 2009)
h = 2126
Tmin = 0.060, Tmax = 0.216k = 2624
97514 measured reflectionsl = 2619
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)] = 0.025 w = 1/[σ2(Fo2) + (0.0113P)2 + 11.0419P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.049(Δ/σ)max = 0.003
S = 1.13Δρmax = 2.19 e Å3
18339 reflectionsΔρmin = 2.34 e Å3
422 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.001364 (15)
Crystal data top
Pr16Mo21O56V = 2357.9 (8) Å3
Mr = 5165.30Z = 2
Monoclinic, P21/cMo Kα radiation
a = 13.427 (3) ŵ = 21.65 mm1
b = 13.3935 (16) ÅT = 293 K
c = 13.318 (3) Å0.10 × 0.07 × 0.03 mm
β = 100.102 (13)°
Data collection top
Nonius KappaCCD
diffractometer
18339 independent reflections
Absorption correction: multi-scan
(PLATON; Spek, 2009)
15545 reflections with I > 2σ(I)
Tmin = 0.060, Tmax = 0.216Rint = 0.040
97514 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0250 restraints
wR(F2) = 0.049 w = 1/[σ2(Fo2) + (0.0113P)2 + 11.0419P]
where P = (Fo2 + 2Fc2)/3
S = 1.13Δρmax = 2.19 e Å3
18339 reflectionsΔρmin = 2.34 e Å3
422 parameters
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
Pr10.368587 (12)0.120261 (11)0.278756 (11)0.00606 (2)
Pr20.141006 (11)0.302761 (11)0.274727 (10)0.00475 (2)
Pr30.326661 (12)0.309727 (11)0.073640 (11)0.00650 (2)
Pr40.107285 (12)0.110561 (11)0.049623 (11)0.00605 (2)
Pr50.644480 (11)0.164018 (11)0.644218 (10)0.00498 (2)
Pr60.847572 (11)0.096160 (12)0.133086 (11)0.00657 (2)
Pr70.129504 (11)0.167711 (11)0.137964 (10)0.00478 (2)
Pr80.683495 (11)0.126717 (11)0.354490 (11)0.00589 (2)
Mo10.523977 (17)0.076331 (16)0.216424 (15)0.00341 (3)
Mo20.482272 (17)0.210959 (16)0.069929 (16)0.00369 (3)
Mo30.353802 (16)0.053160 (16)0.062708 (15)0.00313 (3)
Mo40.647517 (16)0.087908 (16)0.076793 (15)0.00332 (3)
Mo50.516970 (16)0.072571 (16)0.078141 (15)0.00293 (3)
Mo60.038623 (17)0.005493 (16)0.282727 (15)0.00332 (3)
Mo70.198702 (16)0.008403 (16)0.424741 (16)0.00342 (3)
Mo80.067857 (16)0.146721 (16)0.440040 (15)0.00309 (3)
Mo90.046379 (17)0.143583 (16)0.421214 (15)0.00306 (3)
Mo100.087885 (16)0.010377 (16)0.576784 (15)0.00292 (3)
Mo110.50000.00000.50000.00293 (4)
O10.66926 (16)0.09527 (17)0.23536 (15)0.0077 (3)
O20.37338 (15)0.05606 (16)0.21890 (14)0.0057 (3)
O30.53464 (15)0.07242 (15)0.23423 (14)0.0051 (3)
O40.50407 (17)0.22434 (15)0.22242 (15)0.0071 (3)
O50.53471 (16)0.07903 (15)0.38128 (14)0.0060 (3)
O60.63101 (16)0.24270 (15)0.08297 (15)0.0063 (3)
O70.33446 (17)0.20703 (15)0.06372 (16)0.0077 (3)
O80.47829 (17)0.22315 (15)0.07884 (14)0.0067 (3)
O90.45758 (17)0.37016 (15)0.05837 (16)0.0078 (3)
O100.36696 (15)0.10183 (15)0.08203 (14)0.0051 (3)
O110.32871 (15)0.06541 (15)0.09680 (14)0.0051 (3)
O120.20085 (15)0.04524 (15)0.04837 (15)0.0061 (3)
O130.79415 (16)0.10203 (17)0.08399 (15)0.0086 (3)
O140.02575 (16)0.13881 (15)0.26249 (15)0.0064 (3)
O150.04258 (16)0.15598 (15)0.28392 (14)0.0054 (3)
O160.11323 (15)0.01986 (15)0.26960 (14)0.0051 (3)
O170.18509 (16)0.00990 (16)0.27544 (15)0.0072 (3)
O180.00836 (16)0.00776 (15)0.11934 (15)0.0066 (3)
O190.19877 (15)0.15686 (15)0.41721 (15)0.0060 (3)
O200.22338 (16)0.13688 (15)0.44890 (15)0.0060 (3)
O210.24076 (15)0.02508 (15)0.57660 (14)0.0050 (3)
O220.35634 (16)0.01724 (16)0.41968 (15)0.0068 (3)
O230.08880 (15)0.16463 (15)0.42132 (14)0.0052 (3)
O240.11258 (15)0.14253 (15)0.59797 (14)0.0048 (3)
O250.07419 (17)0.29717 (15)0.45501 (15)0.0071 (3)
O260.04233 (15)0.28883 (15)0.40629 (14)0.0051 (3)
O270.24825 (17)0.77237 (16)0.75659 (15)0.0077 (3)
O280.23897 (16)0.29374 (16)0.67630 (15)0.0072 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pr10.00832 (6)0.00590 (5)0.00427 (4)0.00187 (4)0.00198 (4)0.00071 (4)
Pr20.00594 (5)0.00528 (5)0.00344 (4)0.00063 (4)0.00193 (4)0.00011 (4)
Pr30.00778 (5)0.00660 (5)0.00530 (5)0.00091 (4)0.00161 (4)0.00035 (4)
Pr40.00620 (5)0.00635 (5)0.00614 (5)0.00004 (4)0.00258 (4)0.00140 (4)
Pr50.00504 (5)0.00558 (5)0.00447 (4)0.00028 (4)0.00125 (4)0.00010 (4)
Pr60.00451 (5)0.01048 (6)0.00472 (5)0.00097 (4)0.00085 (4)0.00316 (4)
Pr70.00554 (5)0.00556 (5)0.00349 (4)0.00040 (4)0.00146 (4)0.00016 (4)
Pr80.00541 (5)0.00732 (5)0.00531 (5)0.00055 (4)0.00198 (4)0.00138 (4)
Mo10.00429 (7)0.00431 (7)0.00188 (6)0.00019 (6)0.00121 (5)0.00003 (6)
Mo20.00500 (8)0.00326 (7)0.00312 (7)0.00003 (6)0.00159 (6)0.00004 (6)
Mo30.00299 (7)0.00406 (7)0.00254 (6)0.00017 (6)0.00101 (5)0.00002 (6)
Mo40.00302 (7)0.00462 (7)0.00251 (6)0.00034 (6)0.00098 (5)0.00004 (6)
Mo50.00336 (7)0.00351 (7)0.00215 (6)0.00021 (6)0.00109 (5)0.00029 (5)
Mo60.00389 (7)0.00417 (7)0.00209 (6)0.00009 (6)0.00109 (5)0.00002 (5)
Mo70.00290 (7)0.00462 (7)0.00300 (7)0.00007 (6)0.00123 (5)0.00014 (6)
Mo80.00370 (7)0.00354 (7)0.00227 (6)0.00027 (6)0.00121 (5)0.00008 (5)
Mo90.00366 (7)0.00310 (7)0.00260 (6)0.00003 (6)0.00107 (5)0.00022 (5)
Mo100.00317 (7)0.00366 (7)0.00212 (6)0.00003 (6)0.00098 (5)0.00005 (5)
Mo110.00315 (10)0.00371 (10)0.00208 (9)0.00019 (8)0.00090 (8)0.00004 (8)
O10.0054 (7)0.0140 (9)0.0035 (6)0.0009 (6)0.0002 (5)0.0003 (6)
O20.0048 (7)0.0096 (8)0.0032 (6)0.0007 (6)0.0022 (5)0.0009 (6)
O30.0067 (7)0.0055 (7)0.0033 (6)0.0001 (6)0.0011 (5)0.0011 (5)
O40.0109 (8)0.0066 (7)0.0040 (6)0.0001 (6)0.0020 (6)0.0010 (6)
O50.0077 (8)0.0071 (7)0.0036 (6)0.0008 (6)0.0021 (5)0.0004 (5)
O60.0073 (8)0.0058 (7)0.0065 (7)0.0014 (6)0.0030 (6)0.0005 (6)
O70.0077 (8)0.0043 (7)0.0112 (8)0.0009 (6)0.0017 (6)0.0003 (6)
O80.0120 (8)0.0049 (7)0.0034 (6)0.0009 (6)0.0018 (6)0.0008 (5)
O90.0104 (8)0.0050 (7)0.0093 (7)0.0005 (6)0.0060 (6)0.0021 (6)
O100.0054 (7)0.0057 (7)0.0045 (6)0.0002 (6)0.0016 (5)0.0000 (5)
O110.0048 (7)0.0068 (7)0.0037 (6)0.0004 (6)0.0010 (5)0.0010 (5)
O120.0049 (7)0.0070 (7)0.0070 (7)0.0002 (6)0.0027 (5)0.0002 (6)
O130.0052 (7)0.0150 (9)0.0063 (7)0.0051 (7)0.0028 (6)0.0041 (6)
O140.0095 (8)0.0048 (7)0.0046 (6)0.0001 (6)0.0009 (6)0.0008 (5)
O150.0078 (7)0.0058 (7)0.0028 (6)0.0004 (6)0.0016 (5)0.0002 (5)
O160.0062 (7)0.0064 (7)0.0027 (6)0.0006 (6)0.0006 (5)0.0002 (5)
O170.0060 (7)0.0117 (8)0.0043 (6)0.0007 (6)0.0025 (5)0.0007 (6)
O180.0086 (8)0.0073 (7)0.0048 (6)0.0005 (6)0.0032 (6)0.0002 (6)
O190.0051 (7)0.0054 (7)0.0075 (7)0.0008 (6)0.0011 (6)0.0009 (6)
O200.0055 (7)0.0059 (7)0.0072 (7)0.0008 (6)0.0027 (6)0.0013 (6)
O210.0041 (7)0.0067 (7)0.0042 (6)0.0007 (6)0.0008 (5)0.0006 (5)
O220.0045 (7)0.0096 (8)0.0065 (7)0.0005 (6)0.0015 (5)0.0013 (6)
O230.0061 (7)0.0056 (7)0.0041 (6)0.0001 (6)0.0015 (5)0.0010 (5)
O240.0053 (7)0.0050 (7)0.0041 (6)0.0003 (5)0.0011 (5)0.0006 (5)
O250.0111 (8)0.0053 (7)0.0056 (7)0.0012 (6)0.0031 (6)0.0003 (6)
O260.0066 (7)0.0049 (7)0.0042 (6)0.0011 (6)0.0017 (5)0.0007 (5)
O270.0082 (8)0.0087 (8)0.0060 (7)0.0007 (6)0.0004 (6)0.0017 (6)
O280.0072 (8)0.0080 (8)0.0066 (7)0.0000 (6)0.0022 (6)0.0008 (6)
Geometric parameters (Å, º) top
Pr1—O28i2.320 (2)Mo1—Mo42.7048 (6)
Pr1—O222.358 (2)Mo1—Mo52.7050 (4)
Pr1—O32.489 (2)Mo1—Mo32.8049 (7)
Pr1—O22.497 (2)Mo2—O71.973 (2)
Pr1—O6ii2.599 (2)Mo2—O81.979 (2)
Pr1—O102.628 (2)Mo2—O42.008 (2)
Pr1—O4ii2.695 (2)Mo2—O62.019 (2)
Pr1—O9ii2.897 (2)Mo2—O92.159 (2)
Pr1—O173.012 (2)Mo2—Mo5iv2.7076 (5)
Pr1—O193.212 (2)Mo2—Mo32.7191 (4)
Pr2—O13ii2.313 (2)Mo2—Mo42.7525 (5)
Pr2—O262.382 (2)Mo3—O122.032 (2)
Pr2—O28i2.392 (2)Mo3—O22.0508 (19)
Pr2—O16iii2.461 (2)Mo3—O72.077 (2)
Pr2—O15iii2.513 (2)Mo3—O102.095 (2)
Pr2—O23iii2.6186 (19)Mo3—O112.0981 (19)
Pr2—O142.675 (2)Mo3—Mo4iv2.6477 (4)
Pr2—O192.739 (2)Mo3—Mo52.7423 (5)
Pr2—O1ii2.914 (2)Mo3—Mo5iv2.7819 (6)
Pr3—O5ii2.378 (2)Mo4—O131.963 (2)
Pr3—O28i2.396 (2)Mo4—O12.083 (2)
Pr3—O6iv2.428 (2)Mo4—O11iv2.088 (2)
Pr3—O19i2.497 (2)Mo4—O62.088 (2)
Pr3—O21i2.499 (2)Mo4—O10iv2.0982 (19)
Pr3—O102.835 (2)Mo4—Mo3iv2.6477 (4)
Pr3—O1ii2.836 (2)Mo4—Mo5iv2.7530 (6)
Pr3—O8iv2.854 (2)Mo4—Mo52.7756 (4)
Pr3—O22i3.166 (2)Mo5—O8iv2.018 (2)
Pr3—O23iii3.225 (2)Mo5—O11iv2.045 (2)
Pr3—O4ii3.253 (2)Mo5—O32.0506 (19)
Pr4—O182.360 (2)Mo5—O102.061 (2)
Pr4—O26i2.3740 (19)Mo5—Mo2iv2.7076 (5)
Pr4—O13iv2.399 (2)Mo5—Mo4iv2.7530 (6)
Pr4—O122.437 (2)Mo5—Mo3iv2.7819 (6)
Pr4—O28i2.563 (2)Mo5—Mo5iv2.8260 (6)
Pr4—O25iii2.723 (2)Mo6—O141.955 (2)
Pr4—O18v2.854 (2)Mo6—O171.987 (2)
Pr4—O23iii3.051 (2)Mo6—O152.016 (2)
Pr4—O143.235 (2)Mo6—O162.025 (2)
Pr4—O173.411 (2)Mo6—O182.143 (2)
Pr4—O103.439 (2)Mo6—Mo72.6087 (6)
Pr5—O8ii2.293 (2)Mo6—Mo92.7077 (4)
Pr5—O27vi2.293 (2)Mo6—Mo10xii2.7396 (6)
Pr5—O20vii2.364 (2)Mo6—Mo82.7987 (5)
Pr5—O2vii2.372 (2)Mo7—O171.980 (2)
Pr5—O22vii2.572 (2)Mo7—O201.991 (2)
Pr5—O5vii2.629 (2)Mo7—O191.991 (2)
Pr5—O9ii2.841 (2)Mo7—O212.0146 (19)
Pr5—O4vii3.005 (2)Mo7—O222.133 (2)
Pr5—O17vii3.128 (2)Mo7—Mo102.7151 (6)
Pr6—O25ii2.226 (2)Mo7—Mo92.7257 (5)
Pr6—O11iv2.367 (2)Mo7—Mo82.7514 (4)
Pr6—O16viii2.3794 (19)Mo8—O252.025 (2)
Pr6—O12iv2.485 (2)Mo8—O152.0509 (19)
Pr6—O18viii2.602 (2)Mo8—O202.075 (2)
Pr6—O14viii2.752 (2)Mo8—O242.0843 (19)
Pr6—O27ix2.753 (2)Mo8—O232.088 (2)
Pr6—O132.797 (2)Mo8—Mo9xii2.6006 (6)
Pr7—O122.331 (2)Mo8—Mo10xii2.7556 (5)
Pr7—O26x2.352 (2)Mo8—Mo102.7648 (4)
Pr7—O152.442 (2)Mo9—O261.955 (2)
Pr7—O25xi2.465 (2)Mo9—O192.064 (2)
Pr7—O27i2.474 (2)Mo9—O142.084 (2)
Pr7—O24xi2.598 (2)Mo9—O23xii2.0935 (19)
Pr7—O182.675 (2)Mo9—O24xii2.105 (2)
Pr7—O172.810 (2)Mo9—Mo8xii2.6006 (6)
Pr7—O73.128 (2)Mo9—Mo102.7168 (5)
Pr8—O27ix2.309 (2)Mo9—Mo10xii2.7422 (4)
Pr8—O21vii2.384 (2)Mo10—O16xii2.0182 (19)
Pr8—O9ii2.389 (2)Mo10—O212.062 (2)
Pr8—O32.442 (2)Mo10—O23xii2.066 (2)
Pr8—O7ii2.509 (2)Mo10—O242.086 (2)
Pr8—O20vii2.700 (2)Mo10—Mo6xii2.7396 (6)
Pr8—O24vii2.708 (2)Mo10—Mo9xii2.7422 (4)
Pr8—O4ii3.235 (2)Mo10—Mo8xii2.7556 (5)
Pr8—O13.360 (2)Mo10—Mo10xii2.8525 (7)
Mo1—O11.939 (2)Mo11—O5vii2.024 (2)
Mo1—O42.004 (2)Mo11—O52.024 (2)
Mo1—O32.009 (2)Mo11—O9xiii2.027 (2)
Mo1—O22.046 (2)Mo11—O9ii2.027 (2)
Mo1—O52.175 (2)Mo11—O222.048 (2)
Mo1—Mo22.6435 (5)Mo11—O22vii2.048 (2)
O28i—Pr1—O22127.49 (7)O22vii—Pr5—O5vii66.29 (6)
O28i—Pr1—O3126.76 (7)O8ii—Pr5—O9ii63.29 (7)
O22—Pr1—O3103.26 (7)O27vi—Pr5—O9ii143.01 (7)
O28i—Pr1—O2109.90 (7)O20vii—Pr5—O9ii76.02 (7)
O22—Pr1—O273.14 (7)O2vii—Pr5—O9ii122.33 (7)
O3—Pr1—O266.81 (6)O22vii—Pr5—O9ii63.91 (6)
O28i—Pr1—O6ii88.52 (7)O5vii—Pr5—O9ii61.94 (6)
O22—Pr1—O6ii80.86 (7)O8ii—Pr5—O4vii62.59 (6)
O3—Pr1—O6ii117.38 (6)O27vi—Pr5—O4vii84.51 (7)
O2—Pr1—O6ii153.77 (6)O20vii—Pr5—O4vii171.27 (6)
O28i—Pr1—O1065.55 (7)O2vii—Pr5—O4vii62.77 (6)
O22—Pr1—O10138.50 (7)O22vii—Pr5—O4vii118.99 (6)
O3—Pr1—O1065.76 (6)O5vii—Pr5—O4vii60.36 (6)
O2—Pr1—O1065.73 (6)O9ii—Pr5—O4vii110.19 (6)
O6ii—Pr1—O10140.47 (6)O8ii—Pr5—O17vii177.60 (6)
O28i—Pr1—O4ii91.40 (7)O27vi—Pr5—O17vii82.68 (7)
O22—Pr1—O4ii126.11 (7)O20vii—Pr5—O17vii60.44 (6)
O3—Pr1—O4ii66.53 (7)O2vii—Pr5—O17vii60.08 (6)
O2—Pr1—O4ii132.58 (6)O22vii—Pr5—O17vii56.68 (6)
O6ii—Pr1—O4ii62.38 (6)O5vii—Pr5—O17vii110.88 (6)
O10—Pr1—O4ii87.77 (6)O9ii—Pr5—O17vii114.88 (6)
O28i—Pr1—O9ii147.24 (7)O4vii—Pr5—O17vii119.80 (5)
O22—Pr1—O9ii65.77 (6)O8ii—Pr5—O7ii60.05 (6)
O3—Pr1—O9ii63.39 (6)O27vi—Pr5—O7ii90.83 (7)
O2—Pr1—O9ii102.62 (6)O20vii—Pr5—O7ii57.35 (6)
O6ii—Pr1—O9ii62.42 (6)O2vii—Pr5—O7ii173.67 (6)
O10—Pr1—O9ii127.98 (6)O22vii—Pr5—O7ii102.19 (6)
O4ii—Pr1—O9ii62.71 (6)O5vii—Pr5—O7ii109.12 (6)
O28i—Pr1—O1775.61 (7)O9ii—Pr5—O7ii52.31 (6)
O22—Pr1—O1760.13 (6)O4vii—Pr5—O7ii121.07 (5)
O3—Pr1—O17127.73 (6)O17vii—Pr5—O7ii117.69 (5)
O2—Pr1—O1760.97 (6)Mo11—Pr5—O7ii89.33 (4)
O6ii—Pr1—O17108.61 (6)O25ii—Pr6—O11iv123.47 (7)
O10—Pr1—O1793.86 (6)O25ii—Pr6—O16viii139.50 (8)
O4ii—Pr1—O17164.77 (6)O11iv—Pr6—O16viii96.98 (7)
O9ii—Pr1—O17125.88 (6)O25ii—Pr6—O12iv74.38 (7)
O28i—Pr1—O1974.16 (6)O11iv—Pr6—O12iv70.86 (7)
O22—Pr1—O1958.45 (6)O16viii—Pr6—O12iv123.29 (7)
O3—Pr1—O19158.71 (6)O25ii—Pr6—O18viii80.34 (7)
O2—Pr1—O19112.85 (6)O11iv—Pr6—O18viii134.81 (7)
O6ii—Pr1—O1953.05 (6)O16viii—Pr6—O18viii68.25 (7)
O10—Pr1—O19134.76 (6)O12iv—Pr6—O18viii82.16 (7)
O4ii—Pr1—O19113.61 (6)O25ii—Pr6—O14viii76.00 (7)
O9ii—Pr1—O1997.08 (6)O11iv—Pr6—O14viii153.15 (6)
O17—Pr1—O1955.63 (5)O16viii—Pr6—O14viii66.77 (6)
O28i—Pr1—Mo2ii108.58 (5)O12iv—Pr6—O14viii135.75 (6)
O22—Pr1—Mo2ii91.89 (5)O18viii—Pr6—O14viii60.94 (6)
O3—Pr1—Mo2ii81.64 (5)O25ii—Pr6—O27ix100.30 (7)
O2—Pr1—Mo2ii139.98 (5)O11iv—Pr6—O27ix71.10 (7)
O6ii—Pr1—Mo2ii35.90 (5)O16viii—Pr6—O27ix94.09 (6)
O10—Pr1—Mo2ii123.34 (5)O12iv—Pr6—O27ix128.86 (6)
O4ii—Pr1—Mo2ii35.80 (4)O18viii—Pr6—O27ix148.32 (6)
O9ii—Pr1—Mo2ii38.77 (4)O14viii—Pr6—O27ix88.24 (6)
O17—Pr1—Mo2ii141.42 (4)O25ii—Pr6—O13127.69 (7)
O19—Pr1—Mo2ii87.83 (4)O11iv—Pr6—O1365.22 (6)
O28i—Pr1—Mo11157.97 (5)O16viii—Pr6—O1364.67 (6)
O22—Pr1—Mo1133.56 (5)O12iv—Pr6—O1359.98 (6)
O3—Pr1—Mo1175.23 (5)O18viii—Pr6—O1369.99 (6)
O2—Pr1—Mo1178.39 (4)O14viii—Pr6—O13120.17 (6)
O6ii—Pr1—Mo1178.06 (5)O27ix—Pr6—O13127.38 (6)
O10—Pr1—Mo11134.58 (4)O25ii—Pr6—O7iv70.87 (7)
O4ii—Pr1—Mo1197.58 (4)O11iv—Pr6—O7iv52.60 (6)
O9ii—Pr1—Mo1134.87 (4)O16viii—Pr6—O7iv149.53 (6)
O17—Pr1—Mo1192.05 (4)O12iv—Pr6—O7iv51.17 (6)
O19—Pr1—Mo1183.81 (4)O18viii—Pr6—O7iv129.72 (6)
Mo2ii—Pr1—Mo1169.936 (13)O14viii—Pr6—O7iv141.24 (5)
O28i—Pr1—Mo1129.95 (5)O27ix—Pr6—O7iv78.60 (6)
O22—Pr1—Mo182.99 (5)O13—Pr6—O7iv96.22 (5)
O3—Pr1—Mo133.39 (5)Mo6viii—Pr6—O7iv170.08 (4)
O2—Pr1—Mo134.32 (5)Mo3iv—Pr6—O7iv34.29 (3)
O6ii—Pr1—Mo1139.62 (5)O25ii—Pr6—O24vii114.48 (6)
O10—Pr1—Mo166.38 (4)O11iv—Pr6—O24vii101.71 (6)
O4ii—Pr1—Mo199.91 (5)O16viii—Pr6—O24vii51.31 (6)
O9ii—Pr1—Mo177.20 (4)O12iv—Pr6—O24vii171.00 (6)
O17—Pr1—Mo194.60 (4)O18viii—Pr6—O24vii100.54 (5)
O19—Pr1—Mo1138.91 (4)O14viii—Pr6—O24vii51.45 (5)
Mo2ii—Pr1—Mo1108.660 (15)O27ix—Pr6—O24vii50.00 (5)
Mo11—Pr1—Mo168.271 (13)O13—Pr6—O24vii112.68 (5)
O28i—Pr1—Mo792.49 (5)Mo6viii—Pr6—O24vii59.82 (3)
O22—Pr1—Mo735.10 (5)Mo3iv—Pr6—O24vii137.95 (3)
O3—Pr1—Mo7134.84 (5)O7iv—Pr6—O24vii128.58 (5)
O2—Pr1—Mo780.32 (5)O12—Pr7—O26x121.27 (7)
O6ii—Pr1—Mo780.38 (5)O12—Pr7—O15131.23 (7)
O10—Pr1—Mo7127.47 (5)O26x—Pr7—O1568.32 (7)
O4ii—Pr1—Mo7142.43 (4)O12—Pr7—O25xi73.01 (7)
O9ii—Pr1—Mo796.80 (4)O26x—Pr7—O25xi65.97 (7)
O17—Pr1—Mo733.62 (4)O15—Pr7—O25xi134.12 (7)
O19—Pr1—Mo733.58 (4)O12—Pr7—O27i116.68 (7)
Mo2ii—Pr1—Mo7108.607 (15)O26x—Pr7—O27i120.92 (7)
Mo11—Pr1—Mo768.262 (15)O15—Pr7—O27i82.68 (7)
Mo1—Pr1—Mo7105.888 (13)O25xi—Pr7—O27i124.88 (7)
O28i—Pr1—O5160.79 (6)O12—Pr7—O24xi127.76 (7)
O22—Pr1—O552.26 (6)O26x—Pr7—O24xi70.12 (7)
O3—Pr1—O551.44 (6)O15—Pr7—O24xi100.91 (6)
O2—Pr1—O550.90 (6)O25xi—Pr7—O24xi67.07 (6)
O6ii—Pr1—O5109.36 (6)O27i—Pr7—O24xi66.43 (6)
O10—Pr1—O5101.84 (5)O12—Pr7—O1871.75 (7)
O4ii—Pr1—O5102.93 (6)O26x—Pr7—O1867.74 (7)
O9ii—Pr1—O551.91 (5)O15—Pr7—O1869.78 (6)
O17—Pr1—O591.56 (6)O25xi—Pr7—O1889.33 (7)
O19—Pr1—O5110.57 (5)O27i—Pr7—O18145.73 (6)
Mo2ii—Pr1—O590.39 (4)O24xi—Pr7—O18137.26 (6)
Mo11—Pr1—O532.94 (3)O12—Pr7—O1773.63 (7)
Mo1—Pr1—O535.48 (3)O26x—Pr7—O17119.09 (6)
Mo7—Pr1—O583.96 (4)O15—Pr7—O1762.76 (6)
O28i—Pr1—Mo596.06 (5)O25xi—Pr7—O17141.92 (6)
O22—Pr1—Mo5127.01 (5)O27i—Pr7—O1786.69 (7)
O3—Pr1—Mo532.42 (4)O24xi—Pr7—O17150.79 (6)
O2—Pr1—Mo563.50 (4)O18—Pr7—O1762.98 (6)
O6ii—Pr1—Mo5134.99 (5)O12—Pr7—O759.55 (6)
O10—Pr1—Mo533.47 (5)O26x—Pr7—O7139.28 (6)
O4ii—Pr1—Mo572.74 (4)O15—Pr7—O7146.36 (6)
O9ii—Pr1—Mo594.82 (5)O25xi—Pr7—O777.56 (7)
O17—Pr1—Mo5115.92 (4)O27i—Pr7—O766.56 (7)
O19—Pr1—Mo5168.08 (4)O24xi—Pr7—O779.67 (6)
Mo2ii—Pr1—Mo5101.978 (15)O18—Pr7—O7131.30 (6)
Mo11—Pr1—Mo5105.800 (16)O17—Pr7—O7100.65 (6)
Mo1—Pr1—Mo544.065 (7)O12—Pr7—O254.92 (6)
Mo7—Pr1—Mo5143.620 (9)O26x—Pr7—O2168.96 (6)
O5—Pr1—Mo576.49 (3)O15—Pr7—O2105.81 (6)
O13ii—Pr2—O2667.88 (7)O25xi—Pr7—O2118.50 (6)
O13ii—Pr2—O28i125.37 (8)O27i—Pr7—O265.95 (6)
O26—Pr2—O28i142.27 (7)O24xi—Pr7—O2120.76 (6)
O13ii—Pr2—O16iii71.49 (7)O18—Pr7—O2101.66 (6)
O26—Pr2—O16iii99.88 (7)O17—Pr7—O250.72 (5)
O28i—Pr2—O16iii117.70 (7)O7—Pr7—O250.07 (5)
O13ii—Pr2—O15iii109.90 (7)O27ix—Pr8—O21vii123.74 (7)
O26—Pr2—O15iii66.68 (7)O27ix—Pr8—O9ii137.61 (7)
O28i—Pr2—O15iii123.51 (7)O21vii—Pr8—O9ii98.57 (7)
O16iii—Pr2—O15iii67.30 (7)O27ix—Pr8—O397.20 (7)
O13ii—Pr2—O23iii135.72 (7)O21vii—Pr8—O3104.08 (7)
O26—Pr2—O23iii131.32 (7)O9ii—Pr8—O372.33 (7)
O28i—Pr2—O23iii67.70 (7)O27ix—Pr8—O7ii80.67 (7)
O16iii—Pr2—O23iii66.23 (6)O21vii—Pr8—O7ii131.05 (7)
O15iii—Pr2—O23iii64.98 (6)O9ii—Pr8—O7ii68.21 (7)
O13ii—Pr2—O14129.30 (7)O3—Pr8—O7ii114.77 (7)
O26—Pr2—O1465.80 (6)O27ix—Pr8—O20vii115.06 (7)
O28i—Pr2—O1483.74 (7)O21vii—Pr8—O20vii64.91 (6)
O16iii—Pr2—O14135.75 (7)O9ii—Pr8—O20vii78.45 (7)
O15iii—Pr2—O1468.66 (7)O3—Pr8—O20vii146.87 (6)
O23iii—Pr2—O1491.45 (6)O7ii—Pr8—O20vii66.27 (7)
O13ii—Pr2—O1979.01 (7)O27ix—Pr8—O24vii66.76 (7)
O26—Pr2—O1963.96 (7)O21vii—Pr8—O24vii68.35 (6)
O28i—Pr2—O1983.00 (7)O9ii—Pr8—O24vii137.75 (7)
O16iii—Pr2—O19150.17 (6)O3—Pr8—O24vii148.66 (6)
O15iii—Pr2—O19121.01 (6)O7ii—Pr8—O24vii89.96 (7)
O23iii—Pr2—O19143.45 (6)O20vii—Pr8—O24vii59.47 (6)
O14—Pr2—O1963.07 (6)O27ix—Pr8—O4ii79.08 (7)
O13ii—Pr2—O1ii64.64 (7)O21vii—Pr8—O4ii154.64 (6)
O26—Pr2—O1ii132.38 (6)O9ii—Pr8—O4ii60.23 (6)
O28i—Pr2—O1ii70.05 (7)O3—Pr8—O4ii58.26 (6)
O16iii—Pr2—O1ii68.49 (7)O7ii—Pr8—O4ii57.42 (6)
O15iii—Pr2—O1ii134.45 (6)O20vii—Pr8—O4ii118.58 (6)
O23iii—Pr2—O1ii87.66 (6)O24vii—Pr8—O4ii136.45 (6)
O14—Pr2—O1ii152.00 (6)O27ix—Pr8—O1102.21 (7)
O19—Pr2—O1ii102.86 (6)O21vii—Pr8—O153.99 (6)
O13ii—Pr2—O6ii57.69 (7)O9ii—Pr8—O1105.11 (6)
O26—Pr2—O6ii98.05 (6)O3—Pr8—O156.95 (6)
O28i—Pr2—O6ii71.17 (6)O7ii—Pr8—O1171.34 (6)
O16iii—Pr2—O6ii113.26 (6)O20vii—Pr8—O1118.74 (6)
O15iii—Pr2—O6ii164.08 (5)O24vii—Pr8—O198.69 (6)
O23iii—Pr2—O6ii130.57 (6)O4ii—Pr8—O1114.81 (5)
O14—Pr2—O6ii110.22 (6)O27ix—Pr8—O5146.50 (6)
O19—Pr2—O6ii50.28 (6)O21vii—Pr8—O559.73 (6)
O1ii—Pr2—O6ii52.69 (5)O9ii—Pr8—O556.10 (6)
Mo9—Pr2—O6ii87.51 (4)O3—Pr8—O553.80 (6)
O5ii—Pr3—O28i131.27 (7)O7ii—Pr8—O5124.13 (6)
O5ii—Pr3—O6iv99.08 (7)O20vii—Pr8—O596.76 (5)
O28i—Pr3—O6iv119.26 (7)O24vii—Pr8—O5128.08 (5)
O5ii—Pr3—O19i119.46 (7)O4ii—Pr8—O595.30 (5)
O28i—Pr3—O19i104.17 (7)O1—Pr8—O550.03 (5)
O6iv—Pr3—O19i65.16 (7)Mo2ii—Pr8—O593.39 (4)
O5ii—Pr3—O21i77.54 (7)O27ix—Pr8—O11iv57.68 (6)
O28i—Pr3—O21i103.22 (7)O21vii—Pr8—O11iv96.93 (6)
O6iv—Pr3—O21i121.28 (6)O9ii—Pr8—O11iv125.09 (6)
O19i—Pr3—O21i66.59 (6)O3—Pr8—O11iv52.83 (6)
O5ii—Pr3—O10118.03 (7)O7ii—Pr8—O11iv129.91 (6)
O28i—Pr3—O1061.25 (6)O20vii—Pr8—O11iv153.60 (5)
O6iv—Pr3—O1066.35 (6)O24vii—Pr8—O11iv96.83 (5)
O19i—Pr3—O10107.91 (6)O4ii—Pr8—O11iv86.23 (5)
O21i—Pr3—O10162.66 (6)O1—Pr8—O11iv48.79 (5)
O5ii—Pr3—O1ii66.50 (6)Mo2ii—Pr8—O11iv121.40 (3)
O28i—Pr3—O1ii71.44 (7)O5—Pr8—O11iv89.18 (5)
O6iv—Pr3—O1ii164.96 (7)O1—Mo1—O490.21 (9)
O19i—Pr3—O1ii124.77 (6)O1—Mo1—O393.74 (9)
O21i—Pr3—O1ii61.64 (6)O4—Mo1—O3169.69 (8)
O10—Pr3—O1ii115.58 (6)O1—Mo1—O2171.74 (8)
O5ii—Pr3—O8iv64.79 (7)O4—Mo1—O289.51 (9)
O28i—Pr3—O8iv106.97 (7)O3—Mo1—O285.22 (8)
O6iv—Pr3—O8iv61.22 (6)O1—Mo1—O588.83 (8)
O19i—Pr3—O8iv125.94 (6)O4—Mo1—O585.93 (8)
O21i—Pr3—O8iv141.59 (6)O3—Mo1—O584.64 (8)
O10—Pr3—O8iv55.39 (6)O2—Mo1—O582.92 (8)
O1ii—Pr3—O8iv106.69 (6)O7—Mo2—O896.31 (9)
O5ii—Pr3—O22i61.50 (6)O7—Mo2—O490.68 (9)
O28i—Pr3—O22i157.42 (6)O8—Mo2—O4168.06 (9)
O6iv—Pr3—O22i68.85 (6)O7—Mo2—O6169.07 (8)
O19i—Pr3—O22i58.31 (6)O8—Mo2—O685.49 (9)
O21i—Pr3—O22i58.19 (6)O4—Mo2—O685.86 (9)
O10—Pr3—O22i134.41 (5)O7—Mo2—O983.26 (8)
O1ii—Pr3—O22i105.53 (6)O8—Mo2—O982.55 (8)
O8iv—Pr3—O22i95.39 (6)O4—Mo2—O988.70 (8)
O5ii—Pr3—O23iii131.48 (6)O6—Mo2—O986.30 (8)
O28i—Pr3—O23iii57.46 (6)O12—Mo3—O292.52 (8)
O6iv—Pr3—O23iii116.05 (6)O12—Mo3—O785.81 (8)
O19i—Pr3—O23iii57.29 (6)O2—Mo3—O788.20 (8)
O21i—Pr3—O23iii56.20 (6)O12—Mo3—O1091.26 (8)
O10—Pr3—O23iii106.66 (5)O2—Mo3—O1084.33 (8)
O1ii—Pr3—O23iii78.28 (6)O7—Mo3—O10171.84 (8)
O8iv—Pr3—O23iii161.96 (5)O12—Mo3—O1185.92 (8)
O22i—Pr3—O23iii99.97 (5)O2—Mo3—O11174.12 (8)
O5ii—Pr3—O4ii58.38 (6)O7—Mo3—O1186.04 (8)
O28i—Pr3—O4ii77.51 (6)O10—Mo3—O11101.36 (8)
O6iv—Pr3—O4ii115.52 (6)O13—Mo4—O189.13 (8)
O19i—Pr3—O4ii177.68 (6)O13—Mo4—O11iv87.65 (9)
O21i—Pr3—O4ii111.58 (6)O1—Mo4—O11iv85.76 (8)
O10—Pr3—O4ii74.26 (5)O13—Mo4—O690.85 (9)
O1ii—Pr3—O4ii54.08 (6)O1—Mo4—O684.84 (8)
O8iv—Pr3—O4ii54.48 (5)O11iv—Mo4—O6170.50 (8)
O22i—Pr3—O4ii119.64 (5)O13—Mo4—O10iv87.45 (8)
O23iii—Pr3—O4ii123.16 (5)O1—Mo4—O10iv171.74 (8)
O18—Pr4—O26i123.01 (7)O11iv—Mo4—O10iv101.60 (7)
O18—Pr4—O13iv132.96 (8)O6—Mo4—O10iv87.69 (8)
O26i—Pr4—O13iv66.63 (7)O8iv—Mo5—O11iv90.91 (9)
O18—Pr4—O1275.77 (7)O8iv—Mo5—O389.91 (8)
O26i—Pr4—O12126.69 (7)O11iv—Mo5—O386.69 (8)
O13iv—Pr4—O1266.55 (7)O8iv—Mo5—O1080.79 (8)
O18—Pr4—O28i116.60 (7)O11iv—Mo5—O10168.31 (8)
O26i—Pr4—O28i111.05 (7)O3—Mo5—O1085.09 (8)
O13iv—Pr4—O28i96.05 (7)O14—Mo6—O1794.99 (9)
O12—Pr4—O28i97.80 (7)O14—Mo6—O15172.30 (8)
O18—Pr4—O25iii75.56 (7)O17—Mo6—O1586.89 (9)
O26i—Pr4—O25iii61.52 (6)O14—Mo6—O1691.07 (9)
O13iv—Pr4—O25iii127.77 (6)O17—Mo6—O16169.53 (8)
O12—Pr4—O25iii148.06 (7)O15—Mo6—O1686.01 (8)
O28i—Pr4—O25iii107.41 (7)O14—Mo6—O1882.97 (8)
O18—Pr4—O18v73.76 (7)O17—Mo6—O1887.88 (8)
O26i—Pr4—O18v64.37 (6)O15—Mo6—O1889.65 (8)
O13iv—Pr4—O18v71.75 (7)O16—Mo6—O1884.39 (8)
O12—Pr4—O18v77.96 (6)O17—Mo7—O2091.42 (9)
O28i—Pr4—O18v167.80 (6)O17—Mo7—O1994.23 (9)
O25iii—Pr4—O18v80.80 (6)O20—Mo7—O19169.39 (8)
O18—Pr4—O23iii123.28 (6)O17—Mo7—O21169.19 (8)
O26i—Pr4—O23iii61.01 (6)O20—Mo7—O2186.37 (8)
O13iv—Pr4—O23iii102.05 (7)O19—Mo7—O2186.41 (8)
O12—Pr4—O23iii154.05 (6)O17—Mo7—O2283.83 (8)
O28i—Pr4—O23iii59.01 (6)O20—Mo7—O2285.49 (8)
O25iii—Pr4—O23iii57.50 (6)O19—Mo7—O2286.20 (8)
O18v—Pr4—O23iii122.07 (6)O21—Mo7—O2285.45 (8)
O18—Pr4—O1455.49 (6)O25—Mo8—O1592.08 (8)
O26i—Pr4—O14120.34 (6)O25—Mo8—O2091.90 (8)
O13iv—Pr4—O14166.13 (7)O15—Mo8—O2092.72 (8)
O12—Pr4—O14111.11 (6)O25—Mo8—O2485.85 (8)
O28i—Pr4—O1470.44 (6)O15—Mo8—O24172.66 (8)
O25iii—Pr4—O1461.83 (6)O20—Mo8—O2480.33 (8)
O18v—Pr4—O14121.76 (6)O25—Mo8—O2385.50 (8)
O23iii—Pr4—O1474.09 (5)O15—Mo8—O2383.56 (8)
O18—Pr4—O1756.09 (6)O20—Mo8—O23175.37 (8)
O26i—Pr4—O17171.82 (6)O24—Mo8—O23103.26 (8)
O13iv—Pr4—O17120.52 (6)O26—Mo9—O1985.50 (8)
O12—Pr4—O1761.48 (6)O26—Mo9—O1486.05 (8)
O28i—Pr4—O1765.61 (6)O19—Mo9—O1486.13 (8)
O25iii—Pr4—O17111.66 (6)O26—Mo9—O23xii88.03 (8)
O18v—Pr4—O17120.47 (6)O19—Mo9—O23xii85.27 (8)
O23iii—Pr4—O17111.96 (5)O14—Mo9—O23xii169.91 (8)
O14—Pr4—O1751.77 (5)O26—Mo9—O24xii89.13 (8)
O18—Pr4—O10123.77 (6)O19—Mo9—O24xii170.52 (8)
O26i—Pr4—O10109.97 (6)O14—Mo9—O24xii85.71 (8)
O13iv—Pr4—O1054.02 (6)O23xii—Mo9—O24xii102.38 (8)
O12—Pr4—O1057.27 (6)O16xii—Mo10—O2190.25 (8)
O28i—Pr4—O1050.75 (6)O16xii—Mo10—O23xii85.71 (8)
O25iii—Pr4—O10154.38 (5)O21—Mo10—O23xii84.30 (8)
O18v—Pr4—O10118.81 (5)O16xii—Mo10—O2485.99 (8)
O23iii—Pr4—O1096.94 (5)O21—Mo10—O2487.67 (8)
O14—Pr4—O10112.67 (5)O23xii—Mo10—O24168.42 (8)
O17—Pr4—O1074.12 (5)O5vii—Mo11—O5180.000 (1)
O8ii—Pr5—O27vi97.98 (8)O5vii—Mo11—O9xiii91.74 (8)
O8ii—Pr5—O20vii117.25 (7)O5—Mo11—O9xiii88.26 (8)
O27vi—Pr5—O20vii86.91 (8)O5vii—Mo11—O9ii88.26 (8)
O8ii—Pr5—O2vii122.07 (7)O5—Mo11—O9ii91.74 (8)
O27vi—Pr5—O2vii94.65 (7)O9xiii—Mo11—O9ii180.00 (6)
O20vii—Pr5—O2vii119.72 (7)O5vii—Mo11—O2291.39 (8)
O8ii—Pr5—O22vii122.38 (7)O5—Mo11—O2288.61 (8)
O27vi—Pr5—O22vii138.92 (7)O9xiii—Mo11—O2289.70 (9)
O20vii—Pr5—O22vii68.98 (7)O9ii—Mo11—O2290.30 (9)
O2vii—Pr5—O22vii71.56 (7)O5vii—Mo11—O22vii88.61 (8)
O8ii—Pr5—O5vii69.86 (7)O5—Mo11—O22vii91.39 (8)
O27vi—Pr5—O5vii144.73 (7)O9xiii—Mo11—O22vii90.30 (9)
O20vii—Pr5—O5vii128.29 (7)O9ii—Mo11—O22vii89.70 (9)
O2vii—Pr5—O5vii67.77 (7)O22—Mo11—O22vii180.0
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y+1/2, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x+1, y, z; (v) x, y, z; (vi) x+1, y1/2, z+3/2; (vii) x+1, y, z+1; (viii) x+1, y, z; (ix) x+1, y+1, z+1; (x) x, y1/2, z+1/2; (xi) x, y1/2, z1/2; (xii) x, y, z+1; (xiii) x, y1/2, z+1/2.

Experimental details

Crystal data
Chemical formulaPr16Mo21O56
Mr5165.30
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)13.427 (3), 13.3935 (16), 13.318 (3)
β (°) 100.102 (13)
V3)2357.9 (8)
Z2
Radiation typeMo Kα
µ (mm1)21.65
Crystal size (mm)0.10 × 0.07 × 0.03
Data collection
DiffractometerNonius KappaCCD
diffractometer
Absorption correctionMulti-scan
(PLATON; Spek, 2009)
Tmin, Tmax0.060, 0.216
No. of measured, independent and
observed [I > 2σ(I)] reflections
97514, 18339, 15545
Rint0.040
(sin θ/λ)max1)0.978
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.025, 0.049, 1.13
No. of reflections18339
No. of parameters422
w = 1/[σ2(Fo2) + (0.0113P)2 + 11.0419P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)2.19, 2.34

Computer programs: COLLECT (Nonius, 1998), EVALCCD (Duisenberg et al., 20033), SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 2008), DIAMOND (Bergerhoff, 1996).

Selected bond lengths (Å) top
Pr1—O28i2.320 (2)Mo1—Mo42.7048 (6)
Pr1—O222.358 (2)Mo1—Mo52.7050 (4)
Pr1—O32.489 (2)Mo1—Mo32.8049 (7)
Pr1—O22.497 (2)Mo2—O71.973 (2)
Pr1—O6ii2.599 (2)Mo2—O81.979 (2)
Pr1—O102.628 (2)Mo2—O42.008 (2)
Pr1—O4ii2.695 (2)Mo2—O62.019 (2)
Pr1—O9ii2.897 (2)Mo2—O92.159 (2)
Pr1—O173.012 (2)Mo2—Mo5iv2.7076 (5)
Pr1—O193.212 (2)Mo2—Mo32.7191 (4)
Pr2—O13ii2.313 (2)Mo2—Mo42.7525 (5)
Pr2—O262.382 (2)Mo3—O122.032 (2)
Pr2—O28i2.392 (2)Mo3—O22.0508 (19)
Pr2—O16iii2.461 (2)Mo3—O72.077 (2)
Pr2—O15iii2.513 (2)Mo3—O102.095 (2)
Pr2—O23iii2.6186 (19)Mo3—O112.0981 (19)
Pr2—O142.675 (2)Mo3—Mo4iv2.6477 (4)
Pr2—O192.739 (2)Mo3—Mo52.7423 (5)
Pr2—O1ii2.914 (2)Mo3—Mo5iv2.7819 (6)
Pr3—O5ii2.378 (2)Mo4—O131.963 (2)
Pr3—O28i2.396 (2)Mo4—O12.083 (2)
Pr3—O6iv2.428 (2)Mo4—O11iv2.088 (2)
Pr3—O19i2.497 (2)Mo4—O62.088 (2)
Pr3—O21i2.499 (2)Mo4—O10iv2.0982 (19)
Pr3—O102.835 (2)Mo4—Mo3iv2.6477 (4)
Pr3—O1ii2.836 (2)Mo4—Mo5iv2.7530 (6)
Pr3—O8iv2.854 (2)Mo4—Mo52.7756 (4)
Pr3—O22i3.166 (2)Mo5—O8iv2.018 (2)
Pr3—O23iii3.225 (2)Mo5—O11iv2.045 (2)
Pr3—O4ii3.253 (2)Mo5—O32.0506 (19)
Pr4—O182.360 (2)Mo5—O102.061 (2)
Pr4—O26i2.3740 (19)Mo5—Mo2iv2.7076 (5)
Pr4—O13iv2.399 (2)Mo5—Mo4iv2.7530 (6)
Pr4—O122.437 (2)Mo5—Mo3iv2.7819 (6)
Pr4—O28i2.563 (2)Mo5—Mo5iv2.8260 (6)
Pr4—O25iii2.723 (2)Mo6—O141.955 (2)
Pr4—O18v2.854 (2)Mo6—O171.987 (2)
Pr4—O23iii3.051 (2)Mo6—O152.016 (2)
Pr4—O143.235 (2)Mo6—O162.025 (2)
Pr4—O173.411 (2)Mo6—O182.143 (2)
Pr4—O103.439 (2)Mo6—Mo72.6087 (6)
Pr5—O8ii2.293 (2)Mo6—Mo92.7077 (4)
Pr5—O27vi2.293 (2)Mo6—Mo10xii2.7396 (6)
Pr5—O20vii2.364 (2)Mo6—Mo82.7987 (5)
Pr5—O2vii2.372 (2)Mo7—O171.980 (2)
Pr5—O22vii2.572 (2)Mo7—O201.991 (2)
Pr5—O5vii2.629 (2)Mo7—O191.991 (2)
Pr5—O9ii2.841 (2)Mo7—O212.0146 (19)
Pr5—O4vii3.005 (2)Mo7—O222.133 (2)
Pr5—O17vii3.128 (2)Mo7—Mo102.7151 (6)
Pr6—O25ii2.226 (2)Mo7—Mo92.7257 (5)
Pr6—O11iv2.367 (2)Mo7—Mo82.7514 (4)
Pr6—O16viii2.3794 (19)Mo8—O252.025 (2)
Pr6—O12iv2.485 (2)Mo8—O152.0509 (19)
Pr6—O18viii2.602 (2)Mo8—O202.075 (2)
Pr6—O14viii2.752 (2)Mo8—O242.0843 (19)
Pr6—O27ix2.753 (2)Mo8—O232.088 (2)
Pr6—O132.797 (2)Mo8—Mo9xii2.6006 (6)
Pr7—O122.331 (2)Mo8—Mo10xii2.7556 (5)
Pr7—O26x2.352 (2)Mo8—Mo102.7648 (4)
Pr7—O152.442 (2)Mo9—O261.955 (2)
Pr7—O25xi2.465 (2)Mo9—O192.064 (2)
Pr7—O27i2.474 (2)Mo9—O142.084 (2)
Pr7—O24xi2.598 (2)Mo9—O23xii2.0935 (19)
Pr7—O182.675 (2)Mo9—O24xii2.105 (2)
Pr7—O172.810 (2)Mo9—Mo8xii2.6006 (6)
Pr7—O73.128 (2)Mo9—Mo102.7168 (5)
Pr8—O27ix2.309 (2)Mo9—Mo10xii2.7422 (4)
Pr8—O21vii2.384 (2)Mo10—O16xii2.0182 (19)
Pr8—O9ii2.389 (2)Mo10—O212.062 (2)
Pr8—O32.442 (2)Mo10—O23xii2.066 (2)
Pr8—O7ii2.509 (2)Mo10—O242.086 (2)
Pr8—O20vii2.700 (2)Mo10—Mo6xii2.7396 (6)
Pr8—O24vii2.708 (2)Mo10—Mo9xii2.7422 (4)
Pr8—O4ii3.235 (2)Mo10—Mo8xii2.7556 (5)
Pr8—O13.360 (2)Mo10—Mo10xii2.8525 (7)
Mo1—O11.939 (2)Mo11—O5vii2.024 (2)
Mo1—O42.004 (2)Mo11—O52.024 (2)
Mo1—O32.009 (2)Mo11—O9xiii2.027 (2)
Mo1—O22.046 (2)Mo11—O9ii2.027 (2)
Mo1—O52.175 (2)Mo11—O222.048 (2)
Mo1—Mo22.6435 (5)Mo11—O22vii2.048 (2)
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y+1/2, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x+1, y, z; (v) x, y, z; (vi) x+1, y1/2, z+3/2; (vii) x+1, y, z+1; (viii) x+1, y, z; (ix) x+1, y+1, z+1; (x) x, y1/2, z+1/2; (xi) x, y1/2, z1/2; (xii) x, y, z+1; (xiii) x, y1/2, z+1/2.
 

Acknowledgements

Intensity data were collected on the Nonius KappaCCD X-ray diffactometer system of the Centre de diffractométrie de l'Université de Rennes I (www.cdifx.univ-rennes1.fr).

References

First citationAltomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115–119.  Web of Science CrossRef CAS IUCr Journals Google Scholar
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Volume 67| Part 5| May 2011| Pages i34-i35
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