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Single crystals of molybdenum(VI) tricopper(II) tellurium(IV) heptaoxide dichloride hemihydrate, MoCu
3TeO
7Cl
2·0.5H
2O, were synthesized
via a transport reaction in sealed evacuated silica tubes. All atoms occupy general positions within the triclinic (
) unit cell. The building units are irregular CuO
4Cl and CuO
3Cl
2 square pyramids, distorted TeO
3+1E trigonal bipyramids (
E is the lone pair of Te
IV) and irregular MoO
5 pyramids. The TeO
3+1E, CuO
4Cl and CuO
3Cl
2 polyhedra form (110) layers bridged by Mo atoms. The water molecules are located in [100] channels.
Supporting information
Single crystals of MoCu3TeO7Cl2.xH2O were synthesized from MoO3 (Chempur, 99.9%), CuO (Aldrich, 99.99%), CuCl2.xH2O (Aldrich, +99%), and TeO2 (Aldrich, 99.995%) as starting materials. The water in the CuCl2.xH2O powder was evaporated at 283 K before use. The preparation was made starting with MoO3, CuO, CuCl2 and TeO2 in a 1:2:1:1 stoichiometric molar ratio, mixed in a mortar and placed a Pyrex glass tube (length sc/Desktop/publCIF/symbols/sim.png" height="12" />5 cm) which was then evacuated. The tube was heated at 730 K for 65 h in a muffle furnace. The product formed as thin green plate-like crystals. The uptake of water upon exposure of the crystals to air was studied by use of thermogravimetry (TG, Perkin Elmer TGA7) at a heating rate of 10 K min −1.
Four different diffraction data sets were recorded with the crystal in different ϕ and χ orientations. Scale factors for the individual data sets were computed with SHELXL97 (Sheldrick, 1997) and finally the individual data sets were scaled and averaged with the program REFLEX (Eriksson, 2004). All atoms except for those of the water molecule were refined with anisotropic displacement parameters.
The H atoms were identified in the difference Fourier map in the final stage of the refinement by careful inspection of the electron-density peaks located at distances between 0.8 and 1.2 Å from the O atoms within the voids of the structure. They were then refined using a riding model with tetrahedral Mo—O—H angles. The displacement parameters of the H atoms were fixed at 1.5 times the Ueq value of the carrier O atom. The occupancy of the H atoms was fixed at the same value as that of the carrier O atom.
Data collection: EXPOSE in IPDS Software (Stoe & Cie, 1997); cell refinement: CELL in IPDS Software; data reduction: INTEGRATE in IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: WinGX (Farrugia, 1999).
molybdenum(VI) tricopper(II) tellurium(IV) heptaoxide dichloride hemihydrate
top
Crystal data top
MoCu3TeO7Cl2·0.5H2O | Z = 2 |
Mr = 606.07 | F(000) = 552 |
Triclinic, P1 | Dx = 4.34 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.1393 (15) Å | Cell parameters from 1691 reflections |
b = 6.386 (2) Å | θ = 1.9–28.2° |
c = 12.005 (3) Å | µ = 11.77 mm−1 |
α = 81.75 (4)° | T = 291 K |
β = 85.76 (3)° | Plate, green |
γ = 86.18 (3)° | 0.08 × 0.04 × 0.01 mm |
V = 463.8 (2) Å3 | |
Data collection top
Stoe IPDS diffractometer | 1677 reflections with I > 2σ(I) |
ϕ scans | Rint = 0.094 |
Absorption correction: numerical (X-RED; Stoe & Cie, 2001) | θmax = 28.1°, θmin = 3.2° |
Tmin = 0.37, Tmax = 0.524 | h = −8→8 |
13580 measured reflections | k = −8→8 |
2214 independent reflections | l = −15→15 |
Refinement top
Refinement on F2 | 12 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.027 | w = 1/[σ2(Fo2) + (0.0218P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.054 | (Δ/σ)max < 0.001 |
S = 0.85 | Δρmax = 1.18 e Å−3 |
2214 reflections | Δρmin = −0.93 e Å−3 |
131 parameters | |
Crystal data top
MoCu3TeO7Cl2·0.5H2O | γ = 86.18 (3)° |
Mr = 606.07 | V = 463.8 (2) Å3 |
Triclinic, P1 | Z = 2 |
a = 6.1393 (15) Å | Mo Kα radiation |
b = 6.386 (2) Å | µ = 11.77 mm−1 |
c = 12.005 (3) Å | T = 291 K |
α = 81.75 (4)° | 0.08 × 0.04 × 0.01 mm |
β = 85.76 (3)° | |
Data collection top
Stoe IPDS diffractometer | 2214 independent reflections |
Absorption correction: numerical (X-RED; Stoe & Cie, 2001) | 1677 reflections with I > 2σ(I) |
Tmin = 0.37, Tmax = 0.524 | Rint = 0.094 |
13580 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.027 | 12 restraints |
wR(F2) = 0.054 | H-atom parameters constrained |
S = 0.85 | Δρmax = 1.18 e Å−3 |
2214 reflections | Δρmin = −0.93 e Å−3 |
131 parameters | |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Te | 0.83915 (5) | 0.61434 (6) | 0.15978 (3) | 0.00860 (9) | |
Mo | 0.84960 (7) | 0.04469 (8) | −0.60778 (4) | 0.01124 (11) | |
Cu1 | 0.98898 (11) | 0.89752 (10) | −0.10435 (6) | 0.01029 (15) | |
Cu2 | 0.67111 (11) | 0.04450 (13) | −0.30700 (6) | 0.01585 (17) | |
Cu3 | 0.65568 (10) | 0.53174 (11) | −0.10432 (6) | 0.01191 (15) | |
Cl1 | 0.6604 (2) | 0.4627 (2) | −0.28419 (12) | 0.0192 (3) | |
Cl2 | 0.5153 (2) | −0.0512 (2) | −0.13337 (12) | 0.0190 (3) | |
O1 | 0.8354 (6) | 0.0209 (8) | −0.4469 (3) | 0.0191 (9) | |
O2 | 0.9575 (6) | 0.6068 (6) | −0.1254 (3) | 0.0120 (8) | |
O3 | 0.3902 (7) | 0.0721 (8) | −0.3712 (4) | 0.0293 (11) | |
O4 | 0.9865 (6) | 0.8222 (6) | 0.0600 (3) | 0.0106 (8) | |
O5 | 0.7965 (8) | 0.3089 (8) | −0.6448 (4) | 0.0288 (11) | |
O6 | 0.9747 (6) | 0.0160 (6) | −0.2604 (3) | 0.0124 (8) | |
O7 | 0.3603 (6) | 0.4510 (7) | −0.0605 (3) | 0.0131 (8) | |
O8 | 0.1077 (19) | 0.345 (2) | −0.4545 (11) | 0.048 (3)* | 0.5 |
H8A | 0.077 | 0.4062 | −0.3994 | 0.073* | 0.5 |
H8B | 0.0155 | 0.4003 | −0.5154 | 0.073* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Te | 0.00801 (16) | 0.00911 (18) | 0.00872 (18) | −0.00291 (13) | 0.00016 (12) | −0.00062 (14) |
Mo | 0.0075 (2) | 0.0186 (3) | 0.0075 (2) | −0.00059 (18) | −0.00172 (17) | −0.0007 (2) |
Cu1 | 0.0144 (3) | 0.0080 (3) | 0.0089 (3) | −0.0033 (3) | −0.0018 (2) | −0.0008 (3) |
Cu2 | 0.0079 (3) | 0.0301 (4) | 0.0099 (4) | −0.0046 (3) | 0.0010 (2) | −0.0032 (3) |
Cu3 | 0.0065 (3) | 0.0159 (4) | 0.0139 (4) | −0.0046 (2) | 0.0006 (3) | −0.0029 (3) |
Cl1 | 0.0204 (7) | 0.0221 (7) | 0.0158 (7) | −0.0054 (6) | 0.0006 (6) | −0.0036 (6) |
Cl2 | 0.0198 (7) | 0.0201 (7) | 0.0147 (7) | 0.0030 (6) | 0.0040 (5) | 0.0014 (6) |
O1 | 0.0092 (18) | 0.040 (3) | 0.007 (2) | 0.0043 (17) | −0.0006 (15) | −0.0032 (19) |
O2 | 0.0085 (17) | 0.0094 (19) | 0.018 (2) | −0.0010 (14) | −0.0021 (15) | 0.0003 (16) |
O3 | 0.0226 (16) | 0.0398 (19) | 0.0262 (18) | −0.0091 (15) | −0.0022 (14) | −0.0034 (15) |
O4 | 0.0126 (14) | 0.0087 (14) | 0.0103 (15) | −0.0057 (12) | −0.0007 (12) | 0.0016 (12) |
O5 | 0.041 (3) | 0.022 (3) | 0.020 (3) | 0.005 (2) | 0.002 (2) | 0.003 (2) |
O6 | 0.0082 (17) | 0.020 (2) | 0.009 (2) | −0.0016 (15) | −0.0029 (14) | −0.0017 (17) |
O7 | 0.0115 (18) | 0.021 (2) | 0.0082 (19) | −0.0073 (16) | 0.0025 (14) | −0.0051 (17) |
Geometric parameters (Å, º) top
Te—O7i | 1.876 (4) | Cu2—Cl1 | 2.7192 (19) |
Te—O4 | 1.887 (4) | Cu2—Mov | 3.0868 (12) |
Te—O2ii | 1.892 (4) | Cu3—O7 | 1.933 (4) |
Te—O5iii | 2.836 (5) | Cu3—O2 | 1.934 (4) |
Mo—O5 | 1.698 (5) | Cu3—O7i | 1.992 (4) |
Mo—O3iv | 1.745 (4) | Cu3—Cl1 | 2.2628 (17) |
Mo—O1 | 1.911 (4) | Cu3—Cl2vi | 2.7259 (19) |
Mo—O6v | 1.920 (4) | Cu3—Cu3i | 3.0325 (17) |
Mo—O1v | 2.085 (4) | Cl2—Cu3viii | 2.7259 (19) |
Mo—O8iv | 2.495 (13) | O1—Mov | 2.085 (4) |
Mo—Cu2v | 3.0868 (12) | O2—Teii | 1.892 (4) |
Cu1—O6vi | 1.923 (4) | O3—Moiv | 1.745 (4) |
Cu1—O2 | 1.933 (4) | O4—Cu1vii | 1.957 (4) |
Cu1—O4vii | 1.957 (4) | O6—Mov | 1.920 (4) |
Cu1—O4 | 1.962 (4) | O6—Cu1viii | 1.923 (4) |
Cu1—Cl2vi | 2.9452 (17) | O7—Tei | 1.876 (4) |
Cu1—Cu1vii | 3.0039 (16) | O7—Cu3i | 1.992 (4) |
Cu2—O1 | 1.914 (4) | O8—Moiv | 2.495 (13) |
Cu2—O3 | 1.927 (5) | O8—H8A | 0.82 |
Cu2—O6 | 1.975 (4) | O8—H8B | 0.9702 |
Cu2—Cl2 | 2.2474 (18) | | |
| | | |
O7i—Te—O4 | 98.01 (17) | O6—Cu2—Cl2 | 95.51 (12) |
O7i—Te—O2ii | 92.77 (17) | O1—Cu2—Cl1 | 105.27 (16) |
O4—Te—O2ii | 93.19 (17) | O3—Cu2—Cl1 | 92.77 (16) |
O7i—Te—O5iii | 106.29 (16) | O6—Cu2—Cl1 | 88.73 (13) |
O4—Te—O5iii | 154.16 (15) | Cl2—Cu2—Cl1 | 93.94 (7) |
O2ii—Te—O5iii | 77.24 (16) | O1—Cu2—Mov | 41.54 (12) |
O5—Mo—O3iv | 105.2 (2) | O3—Cu2—Mov | 136.08 (15) |
O5—Mo—O1 | 101.7 (2) | O6—Cu2—Mov | 36.95 (11) |
O3iv—Mo—O1 | 101.0 (2) | Cl2—Cu2—Mov | 127.65 (5) |
O5—Mo—O6v | 99.3 (2) | Cl1—Cu2—Mov | 102.51 (5) |
O3iv—Mo—O6v | 99.97 (19) | O7—Cu3—O2 | 171.81 (16) |
O1—Mo—O6v | 145.07 (17) | O7—Cu3—O7i | 78.85 (17) |
O5—Mo—O1v | 111.5 (2) | O2—Cu3—O7i | 93.17 (16) |
O3iv—Mo—O1v | 143.4 (2) | O7—Cu3—Cl1 | 96.46 (12) |
O1—Mo—O1v | 71.15 (18) | O2—Cu3—Cl1 | 91.24 (13) |
O6v—Mo—O1v | 75.33 (15) | O7i—Cu3—Cl1 | 171.64 (13) |
O5—Mo—O8iv | 174.7 (3) | O7—Cu3—Cl2vi | 90.49 (13) |
O3iv—Mo—O8iv | 70.7 (3) | O2—Cu3—Cl2vi | 90.90 (12) |
O1—Mo—O8iv | 76.2 (3) | O7i—Cu3—Cl2vi | 86.93 (13) |
O6v—Mo—O8iv | 84.8 (3) | Cl1—Cu3—Cl2vi | 100.11 (7) |
O1v—Mo—O8iv | 72.7 (3) | O7—Cu3—Cu3i | 40.13 (11) |
O5—Mo—Cu2v | 105.56 (17) | O2—Cu3—Cu3i | 131.86 (13) |
O3iv—Mo—Cu2v | 131.29 (17) | O7i—Cu3—Cu3i | 38.72 (11) |
O1—Mo—Cu2v | 108.59 (12) | Cl1—Cu3—Cu3i | 136.19 (5) |
O6v—Mo—Cu2v | 38.20 (11) | Cl2vi—Cu3—Cu3i | 88.30 (6) |
O1v—Mo—Cu2v | 37.50 (11) | Cu3—Cl1—Cu2 | 114.97 (7) |
O8iv—Mo—Cu2v | 79.7 (3) | Cu2—Cl2—Cu3viii | 98.88 (7) |
O6vi—Cu1—O2 | 96.39 (17) | Mo—O1—Cu2 | 150.0 (2) |
O6vi—Cu1—O4vii | 91.64 (17) | Mo—O1—Mov | 108.85 (18) |
O2—Cu1—O4vii | 171.79 (17) | Cu2—O1—Mov | 100.97 (18) |
O6vi—Cu1—O4 | 170.79 (17) | Teii—O2—Cu1 | 133.0 (2) |
O2—Cu1—O4 | 91.96 (17) | Teii—O2—Cu3 | 115.04 (19) |
O4vii—Cu1—O4 | 79.92 (17) | Cu1—O2—Cu3 | 111.99 (19) |
O6vi—Cu1—Cl2vi | 76.88 (11) | Moiv—O3—Cu2 | 148.3 (3) |
O2—Cu1—Cl2vi | 84.59 (12) | Te—O4—Cu1vii | 119.4 (2) |
O4vii—Cu1—Cl2vi | 95.60 (12) | Te—O4—Cu1 | 131.5 (2) |
O4—Cu1—Cl2vi | 100.12 (12) | Cu1vii—O4—Cu1 | 100.08 (17) |
O6vi—Cu1—Cu1vii | 131.54 (13) | Mov—O6—Cu1viii | 131.1 (2) |
O2—Cu1—Cu1vii | 131.86 (13) | Mov—O6—Cu2 | 104.86 (18) |
O4vii—Cu1—Cu1vii | 40.01 (12) | Cu1viii—O6—Cu2 | 111.72 (18) |
O4—Cu1—Cu1vii | 39.91 (11) | Tei—O7—Cu3 | 124.8 (2) |
Cl2vi—Cu1—Cu1vii | 100.27 (5) | Tei—O7—Cu3i | 134.0 (2) |
O1—Cu2—O3 | 94.84 (19) | Cu3—O7—Cu3i | 101.15 (17) |
O1—Cu2—O6 | 78.10 (16) | Moiv—O8—H8A | 109.5 |
O3—Cu2—O6 | 172.93 (18) | Moiv—O8—H8B | 120.3 |
O1—Cu2—Cl2 | 159.49 (15) | H8A—O8—H8B | 110.8 |
O3—Cu2—Cl2 | 91.29 (15) | | |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y+1, −z; (iii) x, y, z+1; (iv) −x+1, −y, −z−1; (v) −x+2, −y, −z−1; (vi) x, y+1, z; (vii) −x+2, −y+2, −z; (viii) x, y−1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O8—H8A···O5ix | 0.82 | 2.17 | 2.772 (14) | 130 |
O8—H8B···O5x | 0.97 | 2.29 | 3.126 (14) | 144 |
O8—H8B···O8xi | 0.97 | 1.75 | 2.47 (3) | 129 |
Symmetry codes: (ix) −x+1, −y+1, −z−1; (x) x−1, y, z; (xi) −x, −y+1, −z−1. |
Experimental details
Crystal data |
Chemical formula | MoCu3TeO7Cl2·0.5H2O |
Mr | 606.07 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 291 |
a, b, c (Å) | 6.1393 (15), 6.386 (2), 12.005 (3) |
α, β, γ (°) | 81.75 (4), 85.76 (3), 86.18 (3) |
V (Å3) | 463.8 (2) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 11.77 |
Crystal size (mm) | 0.08 × 0.04 × 0.01 |
|
Data collection |
Diffractometer | Stoe IPDS diffractometer |
Absorption correction | Numerical (X-RED; Stoe & Cie, 2001) |
Tmin, Tmax | 0.37, 0.524 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 13580, 2214, 1677 |
Rint | 0.094 |
(sin θ/λ)max (Å−1) | 0.662 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.027, 0.054, 0.85 |
No. of reflections | 2214 |
No. of parameters | 131 |
No. of restraints | 12 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.18, −0.93 |
Selected bond lengths (Å) topTe—O7i | 1.876 (4) | Cu1—O4 | 1.962 (4) |
Te—O4 | 1.887 (4) | Cu1—Cl2vi | 2.9452 (17) |
Te—O2ii | 1.892 (4) | Cu2—O1 | 1.914 (4) |
Te—O5iii | 2.836 (5) | Cu2—O3 | 1.927 (5) |
Mo—O5 | 1.698 (5) | Cu2—O6 | 1.975 (4) |
Mo—O3iv | 1.745 (4) | Cu2—Cl2 | 2.2474 (18) |
Mo—O1 | 1.911 (4) | Cu2—Cl1 | 2.7192 (19) |
Mo—O6v | 1.920 (4) | Cu3—O7 | 1.933 (4) |
Mo—O1v | 2.085 (4) | Cu3—O2 | 1.934 (4) |
Mo—O8iv | 2.495 (13) | Cu3—O7i | 1.992 (4) |
Cu1—O6vi | 1.923 (4) | Cu3—Cl1 | 2.2628 (17) |
Cu1—O2 | 1.933 (4) | Cu3—Cl2vi | 2.7259 (19) |
Cu1—O4vii | 1.957 (4) | | |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y+1, −z; (iii) x, y, z+1; (iv) −x+1, −y, −z−1; (v) −x+2, −y, −z−1; (vi) x, y+1, z; (vii) −x+2, −y+2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O8—H8A···O5viii | 0.82 | 2.17 | 2.772 (14) | 130 |
O8—H8B···O5ix | 0.97 | 2.29 | 3.126 (14) | 144 |
O8—H8B···O8x | 0.97 | 1.75 | 2.47 (3) | 129 |
Symmetry codes: (viii) −x+1, −y+1, −z−1; (ix) x−1, y, z; (x) −x, −y+1, −z−1. |
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Transition metal oxohalogenides containing elements such as TeIV, SeIV, AsIII or SbIII with stereochemically active lone pairs form a family with a very rich structural chemistry in which there is a high probability to find novel host–guest compounds and low-dimensional compounds with interesting physical properties (Johnsson et al., 2000, 2003, 2004; Becker et al., 2005). In these oxohalogenides, the lone-pair cations are most often coordinated by oxygen, while the late transition metal ions are coordinated by both oxygen and halogen anions. The aim of the present work was to introduce a highly charged transition metal in oxohalogenides containing late transition metals and asymmetrically coordinated lone-pair elements. The idea was to use the MoVI ion as a spacer to force the CuII ions to take low-dimensional arrangements.
The Te atom has a threefold asymmetric coordination by oxygen with Te—O distances in the range 1.876 (4)–1.892 (4) Å. A fourth, longer, Te—O4 distance of 2.836 (4) Å completes a TeO3 + 1 see-saw coordination. When the stereochemically active 5 s2 lone pair (E) is taken into account, the coordination becomes a distorted trigonal bipyramid [TeO3 + 1E], where E is located in the equatorial plane. Assuming a Te—E distance of 1.25 Å (Galy et al., 1975), the lone-pair centre is located at x = 0.7868, y = 0.7994 and z = 0.1781.
Atom Cu1 is coordinated by four O atoms in a square–planar configuration [Cu—O = 1.923 (4)– 1.962 (4) Å] and one Cl atom that completes a CuO4Cl square pyramid [Cu—Cl = 2.945 (2) Å]. Atoms Cu2 and Cu3 are coordinated by three O atoms and one Cl atom in a square-planar geometry, with Cu—O distances in the range 1.914 (4)–1.992 (4) Å and Cu—Cl distances in the range 2.2474 (18)–2.2628 (17) Å. The distorted square pyramid is completed by Cu—Cl distances in the range 2.7192 (19)–2.7259 (19) Å. This unusual CuO3Cl2 square-pyramidal coordination has been found before in Cu5Se2O8Cl2 (Galy et al., 1979). The Mo atom is coordinated by five O atoms in a distorted square-pyramidal configuration, with Mo—O distances in the range 1.698 (5)–2.085 (4) Å.
Each Cu1O4Cl polyhedron shares edges with one Cu1O4Cl, one Cu2O3Cl2 and one Cu3O3Cl2 polyhedron. Furthermore, it shares a corner with one MoO5 polyhedron and three TeO3 + 1E polyhedra. The different Cu polyhedra are arranged to form Cu8O20Cl6 rings in the structure (Fig. 1). The TeO3 + 1E polyhedra are isolated from each other and share corners with three Cu1O4Cl and three Cu2O3Cl2 polyhedra. Two MoO5 polyhedra share an edge and form Mo2O8 units that connect the layers built by the TeO3 + 1E, CuO4Cl and CuO3Cl2 polyhedra. These connections create voids that host water molecules with a partial occupancy of 50% (Fig. 2). When the water molecule is present, it may form hydrogen bonds to O5 that weaken the Mosc/Desktop/publCIF/symbols/dbnd.png" height="12" />O5 double bond and cause the observed large anisotropic displacement parameter of O5.
Structural refinements and thermal gravimetric analyses on MoCu3TeO7Cl2.xH2O crystals that were left in the laboratory for about one week support the fact that water is present in the channels of the crystal structure at the O8 position. During the refinements, the x value was found to be sc/Desktop/publCIF/symbols/sim.png" height="12" />0.5. Thermogravimetric analysis (TGA) gave a weight loss of 1.5 wt% that also corresponds to x sc/Desktop/publCIF/symbols/sim.png" height="12" />0.5. The uptake of water is relatively rapid and was found to be sc/Desktop/publCIF/symbols/sim.png" height="12" />0.3 H2O after exposing the crystals to air for 0.5 h and sc/Desktop/publCIF/symbols/sim.png" height="12" />0.4 H2O after 3 h (Fig. 3). The Mo—O8 distance of 2.495 (13) Å is close to the longest Mo—O distance in MoTe2O7 [2.589 (6) Å], with a distorted octahedral coordination around MoVI (Arnaud et al., 1976).