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Water-rich aluminium halide hydrate structures are not known in the literature. The highest known water content per Al atom is nine for the perchlorate and fluoride. The nona­hydrate of aluminium bromide, stable penta­deca­hydrates of aluminium chloride, bromide and iodide, and a metastable hepta­deca­hydrate of the iodide have now been crystallized from low-temperature solutions. The structures of these hydrates were determined and are discussed in terms of the development of cation hydration spheres. The penta­deca­hydrate of the chloride and bromide are isostructural. In AlI3·15H2O, half of the Al3+ cations are surrounded by two complete hydration spheres, with six H2O in the primary and 12 in the secondary. For the hepta­deca­hydrate of aluminium iodide, this hydration was found for every Al3+.

Supporting information

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Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229614014302/fn3170sup1.cif
Contains datablocks AlCl3_15H2O_150K, AlBr3_15H2O_120K, AlI3_15H2O_100K, AlI3_17H2O_150K, AlBr3_9H2O_100K, global

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Structure factor file (CIF format) https://doi.org/10.1107/S2053229614014302/fn3170AlCl3_15H2O_150Ksup2.hkl
Contains datablock AlCl3_15H2O_150K

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Structure factor file (CIF format) https://doi.org/10.1107/S2053229614014302/fn3170AlBr3_15H2O_120Ksup3.hkl
Contains datablock AlBr3_15H2O_120K

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Structure factor file (CIF format) https://doi.org/10.1107/S2053229614014302/fn3170AlI3_15H2O_100Ksup4.hkl
Contains datablock AlI3_15H2O_100K

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Contains datablock AlI3_17H2O_150K

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Structure factor file (CIF format) https://doi.org/10.1107/S2053229614014302/fn3170AlBr3_9H2O_100Ksup6.hkl
Contains datablock AlBr3_9H2O_100K

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Chemical Markup Language (CML) file https://doi.org/10.1107/S2053229614014302/fn3170AlCl3_15H2O_150Ksup7.cml
Supplementary material

CCDC references: 1009022; 1009023; 1009024; 1009025; 1009026

Introduction top

In recent years a wealth of evidence for the occurrence of large qu­anti­ties of salts (sulfates, chlorides) and water on Mars has been accumulated from orbiter observations (McEwen et al., 2011; Chevrier & Rivera-Valentin, 2012) and robot missions (Boynton et al., 2009; Chevrier et al., 2009; Hecht et al., 2009; Navarro-González et al., 2010; Toulmin et al., 1977). Fairly direct observations of liquid drops at the Phoenix lander (Chevrier et al., 2009; Renno et al., 2009), in combination with unexpectedly large concentrations of perchlorate, magnesium and sodium, support the view that surface processes of redistribution of water on Mars take place due to the presence of salts capable of hydration/dehydration and liquefaction caused by deliquescence (Kite et al., 2013; Davila et al., 2010), depending on seasonal and diurnal variations of temperature between 190 and 283 K. From available phase equilibrium data, Möhlmann & Thomsen (2011) listed a number of ionic compounds enabling the formation of at least temporary aqueous solutions on Mars, liquid at temperatures down to 200 K. These could serve as an environment for life, and should have a large impact on the processes of chemical weathering and chemical-element redistribution. Explanations and predictions of possible surface or sub-surface processes on Mars require a deeper insight into the behaviour of salt solutions at very low temperatures, particularly crystallization and dissolution. However, present knowledge does not allow profound predictions of crystallization and dissolution processes in low-temperature aqueous salt solutions, called cryo-brines (Möhlmann & Thomsen, 2011).

In Parts I and II of this series, the hydrates of magnesium (Hennings et al., 2013) and calcium halides (Hennings et al., 2014), respectively, crystallizing at low temperatures, were identified and structurally characterized. Crystal structures of hydrates of aluminium halides are known only for the room-temperature stable AlCl3.6H2O (Buchanan & Harris, 1968; Andress & Carpenter, 1934) and AlF3.9H2O (Kemnitz et al., 2006), not for those stable in aqueous solution at low temperature. This paper continues the series by presenting five new crystal structures of inter­esting hydrates with extremely high water contents, namely AlCl3.15H2O, AlBr3.15H2O, AlI3.15H2O, AlI3.17H2O and AlBr3.9H2O. The novel crystal structures AlI3.15H2O and AlI3.17H2O will be described with a complete second hydration sphere around the cations, an aspect often discussed in structure–property relations of multivalent metal salt solutions (Geiger et al., 1979; Waluyo et al., 2011; Valyashko & Ivanov, 1979; Bergström et al., 1991).

Experimental top

Synthesis and crystallization top

AlCl3.15H2O crystallized from an aqueous solution of 25.3 wt% AlCl3 maintained at 228 K for 2 d. Aluminium chloride hexahydrate (Riedel de Haen, pure) was used to prepare this solution. AlBr3.15H2O crystallized from an aqueous solution of 38.1 wt% AlBr3 mainained at 228 K for 10 d, and AlBr3.9H2O from an aqueous solution of 53.3 wt% AlBr3 maintained at 273 K for 3d. Aluminium bromide (VEB Feinchemikalien, pure, anhydrous) was used to prepare these solutions. AlI3.15H2O crystallized from an aqueous solution of 53.5 wt% AlI3 at 228 K after 30 d, and AlI3.17H2O crystallized from an aqueous solution of 53.5 wt% AlI3 at 228 K after 5 d. Crystals of the latter were metastable at these conditions and converted into the penta­decahydrate after some days. Aluminium iodide (Schuchardt München, pure, anhydrous) was used to prepare these solutions. The halide ion content of all the solutions was analysed by means of argentometric titration. All crystals (except AlI3.17H2O) are stable in their saturated solution over a period of at least four weeks. Crystal shape and size are given in Table 1.

The samples were stored in a freezer or cryostat at low temperatures. The crystals were separated and embedded in perflourinated ether (Galden 1438OB, Solvay Solexis) for X-ray analysis at an appropriate temperature.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1. H atoms were placed in the positions indicated by difference Fourier maps and refined with the riding-atom model; only in the case of AlCl3.15H2O could some of the H atoms be refined isotropically. For the geometries of all the water molecules, O—H and H···H distance restraints of 0.84 (1) and 1.4 (1) Å, respectively, were applied.

Results and discussion top

Penta­decahydrates of aluminium chloride, bromide and iodide top

These three penta­decahydrates are the most water-rich hydrates known for aluminium salts, crystallizing from aqueous solutions as stable phases. Of the three halides (Cl, Br, I), only the crystal structure of aluminium chloride hexahydrate has been investigated previously (Buchanan & Harris, 1968; Andress & Carpenter, 1934). Higher hydrates are Al(ClO4)3.9H2O (Davidian et al., 2012), Al(NO3)3.9H2O (Herpin & Sudarsanan, 1965) and AlF3.9H2O (Kemnitz et al., 2006). For iodides or bromides, no structures are available in the ICSD (Inorganic Crystal Structure Database; YEAR?; https://icsd.fiz-karlsruhe.de/icsd/). For the chloride, no hints existed for the existence of a hydrate with a water content higher than six. Only the phase diagram, with a change in the slope of the hydrate curve at lower temperatures, gives clues that there should be another higher hydrated phase. For the bromide and iodide, Panfilow (1896) described the preparation of penta­decahydrates at temperatures below 261 K. He determined water content by chemical analysis, after drying the obtained crystals between sheets of filter paper.

The asymmetric units in the crystal structures of the three penta­decahydrates are illustrated in Figs. 1(a)–1(c). AlCl3.15H2O and AlBr3.15H2O crystallize in the same space group and have very similar unit-cell dimensions (Table 1). The difference in lattice parameters is only due to the larger anion in the bromide structure. The crystal structure of AlI3.15H2O is different to the others, crystallizing in a higher-symmetry space group.

As expected in all three hydrates, the Al3+ cation is o­cta­hedrally coordinated by six water molecules. For each hydrate, one can also recognize a second coordination sphere around the cations, albeit built up differently. In the chloride and bromide salts, 11 water molecules and one halide anion enter this secondary sphere. Thus, every water molecule of the primary sphere acts as a two-fold hydrogen-bond donor for the second hydration sphere, except for one water molecule which also points to one chloride or bromide ion, respectively (Fig. 2a). In this way, nearly complete secondary hydration shells are achieved around the cations. Since the given hydration spheres require 17 molecules of water per Al3+ cation, the secondary hydration spheres share four water molecules along their edges. Representing the geometry of the second coordination spheres as icosahedra, chains are formed running along the b direction (Fig. 3a). In the structure of AlI3.15H2O, this is the first time a complete developed secondary hydration shell has been observed for the cations, where the aluminium positions are split off into two different environments, atom Al1 with only ten molecules of water in the second sphere (Fig. 2b) and atom Al2 with 12 molecules of water in the second sphere (Fig. 2c). The latter provides an inter­esting link to the discussion about the structure of electrolyte solutions containing cations with a high charge/radius ratio, as in the case of Al3+. For such electrolytes the formation of a second hydration shell was assumed (Geiger et al., 1979; Waluyo et al., 2011; Valyashko & Ivanov, 1979; Bergström et al., 1991), but until now not directly observed. The second sphere of Al1 consists of ten water molecules and two iodide ions, as shown in Fig. 2(b). In this environment there is some disorder, dynamic or static, related to the water molecules of O14 and O8, as well as to iodide anion I3. Refinement into positional disorder yields only small variations in the coordinates of O and I. Fig. 4 illustrates the two extreme positions of the orientation of these water molecules relative to each other and in correlation with atom I3. As already shown for AlCl3.15H2O and AlBr3.15H2O (Fig 3a) and also in AlI3.15H2O, the secondary coordination spheres of both Al1 and Al2 share two edges, forming chains (Figs. 3b and 3c). The sharing water molecules are those from O13 for Al1 and O7 for Al2.

Aluminium iodide heptadecahydrate top

The heptadecahydrate, AlI3.17H2O, is the most water-rich hydrate ever prepared from an aluminium salt. It crystallized only as an inter­mediate phase and changed its habit and composition after some days into the penta­decahydrate. The asymmetric unit contains two formula units with two crystallographically distinct o­cta­hedrally coordinated Al atoms (Fig. 5a). Both Al atoms are coordinated in the first shell by six and in the second shell by an additional 12 water molecules, as shown in Fig. 5(b) for atom Al1, for example. Atom Al2 exhibits the same coordination as atom Al1.

The second coordination spheres are linked via edge sharing to form zig-zag chains. This happens for both Al atoms in the same way and is shown in Fig. 6(a) for atom Al2. An enlarged view of the crystal structure in the a direction (Fig. 6b) shows the arrangement of the I atoms around the chains. The chains are oriented into the viewing direction and the I atoms form layers between the chains. The different chains formed by different Al atoms are located at alternate positions in the unit cell. The Al1 chains are located at the corners, whereas the Al2 chains are located in the centre of the unit cell (Fig. 6b).

Aluminium bromide nonahydrate top

Aluminium bromide hexahydrate was reported (Panfilow, 1896) as the stable solid phase at room temperature. However, the composition was derived from chemical analyses after drying the salt over sulfuric acid. According to our investigations, this composition and stability are not confirmed for room temperature.

The Al3+ cation of AlBr3.9H2O is surrounded o­cta­hedrally in the first coordination shell. All water molecules of the first shell are connected via hydrogen bonds towards one Br atom and another water molecule in the second shell, except water molecule O2, which forms two hydrogen bonds towards Br atoms. The formation of the second shell around the Al atom is shown in Fig. 7. Consequently, the second coordination sphere of Al3+ consists of four molecules of water (highlighted in orange) and eight bromide ions. This is different to the coordination in the nonahydrates of magnesium bromide and iodide (Hennings et al., 2013). In those structures, each water molecule of the first shell forms hydrogen bonds towards one anion and another water molecule from the second shell, thus also comprising six water molecules and six halide ions in the second shell.

One water molecule (O6) does not participate in the hydration spheres, but connects them within the bc plane, as shown in Fig. 8(a) (Br atoms not drawn). Rotating the view onto the ab plane, the connections of the second hydration spheres along the a axis become visible (Fig. 8b). All four water molecules of the second hydration sphere are shared along the chains. Also shown in Fig. 8(b) are the solvent water molecules, highlighted in orange. The representation reveals that every water molecule in the second hydration sphere of Al3+ donates one hydrogen bond to the solvent water. The latter connects the hydration complexes of Al3+ in the bc plane, as mentioned above. A complete picture of the hydrogen-bond network, including the Br atoms, is given in Fig. 9.

Related literature top

For related literature, see: Andress & Carpenter (1934); Bergström et al. (1991); Boynton (2009); Buchanan & Harris (1968); Chevrier (2009); Chevrier & Rivera-Valentin (2012); Davidian (2012); Davila et al. (2010); Geiger et al. (1979); Hecht (2009); Hennings (2014); Hennings et al. (2013); Herpin & Sudarsanan (1965); Kemnitz et al. (2006); Kite et al. (2013); Möhlmann & Thomsen (2011); McEwen et al. (2011); Navarro-González (2010); Panfilow (1896); Renno (2009); Toulmin, Baird, Clark, Keil, Rose, Christian, Evans & Kelliher (1977); Valyashko & Ivanov (1979); Waluyo (2011).

Computing details top

For all compounds, data collection: X-AREA (Stoe & Cie, 2003); cell refinement: X-AREA (Stoe & Cie, 2003); data reduction: X-RED (Stoe & Cie, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2008); molecular graphics: SHELXL2012 (Sheldrick, 2008); software used to prepare material for publication: SHELXL2012 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. The asymmetric units of (a) AlCl3.15H2O, (b) AlBr3.15H2O and (c) AlI3.15H2O, with the atom-numbering schemes. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry code: (i) 3/2 - x, 1/2 - y, 1 - z.]
[Figure 2] Fig. 2. The first and second coordination spheres of Al3+ in (a) AlCl3.15H2O, (b) AlI3.15H2O (atom Al1) and (c) AlI3.15H2O (atom Al2). Dashed lines indicate hydrogen bonds.
[Figure 3] Fig. 3. The formation of chains based on the second coordination spheres in (a) AlCl3.15H2O, (b) AlI3.15H2O (atom Al1) and (c) AlI3.15H2O (atom Al2).
[Figure 4] Fig. 4. The corresponding disordered chain in AlI3.15H2O. (a) Orientation A, (b) orientation B and (c) superposition of A and B. Dashed lines indicate hydrogen bonds. Displacement ellipsoids are drawn at the 50% probability level.
[Figure 5] Fig. 5. (a) The molecular unit of AlI3.17H2O, with the atom-numbering scheme, and (b) the formation of the second coordination sphere. Displacement ellipsoids are drawn at the 50% probability level. Dashed lines indicate hydrogen bonds. Water molecules in the second shell are drawn with orange O atoms.
[Figure 6] Fig. 6. (a) The formation of chains of hydrated Al atoms and (b) the location of the I atoms in AlI3.17H2O.
[Figure 7] Fig. 7. The first and second coordination spheres of Al3+ in AlBr3.9H2O. Dashed lines indicate hydrogen bonds. Water molecules in the second shell are drawn with orange O atoms.
[Figure 8] Fig. 8. The connection schemes of (a?) the solvent water molecules and (b?) the second hydration sphere of Al3+ in AlBr3.9H2O. Dashed lines indicate hydrogen bonds. Br atoms are not drawn. Solvent water is highlighted in orange.
[Figure 9] Fig. 9. The hydrogen-bonding network in AlBr3.9H2O. Dashed lines indicate hydrogen bonds. Solvent water is highlighted in orange.
(AlCl3_15H2O_150K) Hexaaquaaluminium trichloride nonahydrate top
Crystal data top
[Al(H2O)6]Cl3·9H2OF(000) = 856
Mr = 403.57Dx = 1.473 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
a = 18.6568 (19) ÅCell parameters from 14771 reflections
b = 6.5415 (4) Åθ = 2.5–29.6°
c = 18.0351 (18) ŵ = 0.61 mm1
β = 124.223 (7)°T = 150 K
V = 1820.0 (3) Å3, colourless
Z = 40.59 × 0.37 × 0.16 mm
Data collection top
Stoe IPDS 2T
diffractometer
4973 independent reflections
Radiation source: sealed X-ray tube4480 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm-1Rint = 0.050
rotation method scansθmax = 29.5°, θmin = 2.5°
Absorption correction: integration
(Coppens, 1970)
h = 2424
Tmin = 0.761, Tmax = 0.908k = 79
17267 measured reflectionsl = 2323
Refinement top
Refinement on F2Hydrogen site location: difference Fourier map
Least-squares matrix: fullAll H-atom parameters refined
R[F2 > 2σ(F2)] = 0.028 w = 1/[σ2(Fo2) + (0.0512P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.074(Δ/σ)max < 0.001
S = 1.01Δρmax = 0.30 e Å3
4973 reflectionsΔρmin = 0.18 e Å3
292 parametersAbsolute structure: Classical Flack (1983) method preferred over Parsons (2003) because s.u. is lower
47 restraintsAbsolute structure parameter: 0.67 (6)
Crystal data top
[Al(H2O)6]Cl3·9H2OV = 1820.0 (3) Å3
Mr = 403.57Z = 4
Monoclinic, CcMo Kα radiation
a = 18.6568 (19) ŵ = 0.61 mm1
b = 6.5415 (4) ÅT = 150 K
c = 18.0351 (18) Å0.59 × 0.37 × 0.16 mm
β = 124.223 (7)°
Data collection top
Stoe IPDS 2T
diffractometer
4973 independent reflections
Absorption correction: integration
(Coppens, 1970)
4480 reflections with I > 2σ(I)
Tmin = 0.761, Tmax = 0.908Rint = 0.050
17267 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.028All H-atom parameters refined
wR(F2) = 0.074Δρmax = 0.30 e Å3
S = 1.01Δρmin = 0.18 e Å3
4973 reflectionsAbsolute structure: Classical Flack (1983) method preferred over Parsons (2003) because s.u. is lower
292 parametersAbsolute structure parameter: 0.67 (6)
47 restraints
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
xyzUiso*/Ueq
Cl10.51081 (4)0.73394 (10)0.76989 (4)0.02079 (14)
Cl20.21030 (4)0.75631 (10)0.21665 (4)0.02192 (15)
Al10.35894 (5)0.24057 (13)0.49522 (6)0.01217 (13)
Cl30.60593 (4)0.27390 (12)0.52200 (5)0.02719 (16)
O50.39882 (12)0.3501 (3)0.60825 (13)0.0161 (4)
O30.32082 (13)0.1296 (3)0.38194 (13)0.0160 (3)
O10.46835 (12)0.1194 (3)0.54401 (13)0.0160 (4)
O20.39543 (13)0.4802 (3)0.46729 (13)0.0166 (4)
O40.24957 (12)0.3575 (3)0.44710 (14)0.0164 (4)
O60.32273 (13)0.0002 (3)0.52327 (13)0.0163 (4)
O90.00889 (13)0.7690 (3)0.09744 (13)0.0186 (4)
O80.21161 (13)0.7462 (3)0.39188 (14)0.0184 (4)
O70.68137 (14)0.2142 (4)0.73193 (14)0.0209 (4)
O140.31940 (15)0.9728 (4)0.66825 (15)0.0232 (4)
O130.29682 (15)0.5524 (4)0.64031 (18)0.0271 (5)
O100.40996 (15)0.5307 (4)0.33072 (16)0.0222 (4)
O110.43670 (15)0.9561 (4)0.35889 (17)0.0244 (4)
O120.11666 (14)0.1882 (4)0.43428 (15)0.0271 (4)
O150.54114 (14)0.2030 (4)0.75315 (14)0.0215 (4)
H2A0.433 (3)0.559 (7)0.507 (3)0.056 (16)*
H2B0.400 (3)0.483 (7)0.424 (2)0.035 (12)*
H8B0.1590 (13)0.766 (7)0.371 (3)0.034 (11)*
H8A0.214 (3)0.762 (7)0.348 (2)0.036 (12)*
H4A0.242 (3)0.480 (3)0.432 (3)0.032 (11)*
H4B0.213 (3)0.294 (8)0.451 (4)0.049 (14)*
H5B0.445 (2)0.309 (9)0.655 (2)0.052 (15)*
H5A0.368 (2)0.420 (5)0.618 (3)0.021 (9)*
H1A0.482 (3)0.004 (3)0.558 (3)0.030 (11)*
H3A0.355 (3)0.067 (8)0.373 (4)0.056 (16)*
H3B0.2780 (19)0.177 (7)0.3349 (18)0.030 (10)*
H11B0.440 (3)0.828 (2)0.359 (3)0.029 (10)*
H7B0.689 (3)0.091 (3)0.726 (3)0.033 (11)*
H10B0.445 (3)0.452 (7)0.330 (4)0.050 (15)*
H15B0.534 (3)0.078 (3)0.757 (3)0.039 (12)*
H13B0.305 (3)0.680 (3)0.648 (3)0.040 (13)*
H14B0.3651 (19)0.979 (7)0.7198 (16)0.038 (12)*
H14A0.286 (3)1.047 (6)0.674 (4)0.042 (14)*
H6A0.289 (2)0.080 (6)0.482 (2)0.027 (10)*
H6B0.322 (4)0.005 (8)0.569 (2)0.043 (14)*
H13A0.2440 (13)0.520 (8)0.612 (3)0.050 (15)*
H9A0.006 (3)0.779 (8)0.142 (2)0.044 (14)*
H9B0.0631 (10)0.767 (9)0.124 (4)0.048 (15)*
H10A0.365 (3)0.530 (10)0.2787 (19)0.064 (17)*
H11A0.4880 (16)0.999 (9)0.392 (3)0.065 (18)*
H12A0.088 (3)0.160 (9)0.3796 (13)0.054 (15)*
H12B0.113 (3)0.082 (5)0.458 (3)0.039 (12)*
H1B0.506 (2)0.175 (6)0.540 (3)0.022 (9)*
H15A0.584 (2)0.213 (7)0.750 (3)0.033 (11)*
H7A0.663 (3)0.272 (7)0.6832 (19)0.042 (13)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cl10.0187 (3)0.0241 (3)0.0196 (3)0.0012 (3)0.0108 (2)0.0005 (3)
Cl20.0206 (3)0.0226 (3)0.0238 (3)0.0012 (2)0.0133 (3)0.0005 (2)
Al10.0119 (2)0.0123 (3)0.0110 (3)0.0005 (2)0.0056 (2)0.0004 (2)
Cl30.0185 (3)0.0372 (4)0.0239 (3)0.0017 (3)0.0107 (2)0.0099 (3)
O50.0156 (9)0.0191 (9)0.0125 (8)0.0012 (7)0.0072 (7)0.0020 (7)
O30.0147 (8)0.0187 (8)0.0115 (8)0.0008 (7)0.0055 (7)0.0023 (7)
O10.0132 (8)0.0159 (8)0.0182 (9)0.0010 (7)0.0085 (7)0.0017 (7)
O20.0187 (8)0.0160 (8)0.0133 (8)0.0039 (7)0.0080 (7)0.0016 (7)
O40.0137 (8)0.0150 (8)0.0195 (9)0.0001 (7)0.0086 (7)0.0017 (7)
O60.0191 (8)0.0158 (8)0.0143 (8)0.0033 (7)0.0095 (7)0.0000 (7)
O90.0167 (9)0.0189 (9)0.0172 (9)0.0010 (7)0.0076 (8)0.0001 (7)
O80.0154 (8)0.0191 (10)0.0183 (9)0.0005 (7)0.0080 (7)0.0000 (7)
O70.0217 (10)0.0212 (9)0.0152 (9)0.0002 (8)0.0076 (8)0.0013 (8)
O140.0235 (10)0.0292 (11)0.0197 (10)0.0056 (9)0.0139 (9)0.0023 (8)
O130.0221 (10)0.0271 (12)0.0363 (12)0.0016 (8)0.0190 (10)0.0073 (9)
O100.0237 (10)0.0255 (11)0.0205 (10)0.0004 (8)0.0143 (9)0.0004 (8)
O110.0219 (10)0.0232 (11)0.0302 (11)0.0003 (8)0.0159 (9)0.0019 (9)
O120.0226 (9)0.0330 (11)0.0239 (10)0.0039 (9)0.0119 (9)0.0051 (9)
O150.0200 (9)0.0216 (9)0.0192 (9)0.0013 (8)0.0088 (8)0.0006 (8)
Geometric parameters (Å, º) top
Al1—O41.874 (2)Al1—O21.887 (2)
Al1—O51.875 (2)Al1—O31.890 (2)
Al1—O11.884 (2)Al1—O61.891 (2)
O4—Al1—O590.60 (10)O1—Al1—O389.63 (9)
O4—Al1—O1179.15 (11)O2—Al1—O390.20 (9)
O5—Al1—O189.41 (10)O4—Al1—O690.23 (10)
O4—Al1—O289.98 (10)O5—Al1—O690.59 (10)
O5—Al1—O289.46 (9)O1—Al1—O688.91 (9)
O1—Al1—O290.88 (10)O2—Al1—O6179.78 (12)
O4—Al1—O390.38 (10)O3—Al1—O689.73 (9)
O5—Al1—O3178.97 (12)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
O2—H2A···O9xi0.84 (2)1.83 (2)2.663 (3)175 (6)
O2—H2B···O100.84 (1)1.82 (2)2.646 (3)171 (5)
O8—H8B···Cl1v0.84 (1)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.84 (1)2.32 (2)3.147 (2)171 (5)
O4—H4A···O80.83 (1)1.85 (2)2.676 (3)173 (5)
O4—H4B···O120.84 (1)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.84 (2)1.81 (2)2.646 (3)176 (6)
O5—H5A···O130.84 (1)1.80 (2)2.635 (3)175 (4)
O1—H1A···O9x0.84 (1)1.84 (2)2.671 (3)174 (5)
O3—H3A···O11viii0.84 (1)1.84 (2)2.673 (3)174 (6)
O3—H3B···O7ii0.83 (1)1.85 (2)2.686 (3)178 (5)
O11—H11B···O100.84 (1)2.01 (2)2.822 (4)163 (4)
O7—H7B···Cl2x0.84 (1)2.33 (2)3.164 (2)177 (4)
O10—H10B···Cl1iv0.84 (1)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.84 (1)2.33 (2)3.165 (2)178 (4)
O13—H13B···O140.84 (2)1.94 (2)2.785 (4)177 (5)
O14—H14B···Cl10.84 (2)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.84 (2)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.84 (1)2.34 (2)3.169 (2)170 (5)
O6—H6A···O8viii0.84 (1)1.84 (2)2.672 (3)177 (4)
O6—H6B···O14viii0.84 (1)1.82 (2)2.656 (3)178 (5)
O13—H13A···Cl2vii0.84 (1)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.84 (1)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.84 (1)2.26 (2)3.090 (2)172 (5)
O9—H9B···Cl20.84 (1)2.28 (2)3.108 (2)171 (6)
O10—H10A···Cl20.83 (2)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.83 (2)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.84 (2)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.84 (1)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.84 (1)2.36 (2)3.200 (2)177 (5)
O1—H1B···Cl30.84 (1)2.15 (2)2.986 (2)171 (4)
O15—H15A···O70.83 (1)2.02 (2)2.850 (3)174 (4)
O7—H7A···Cl30.84 (1)2.47 (3)3.236 (2)153 (4)
Symmetry codes: (i) x1/2, y1/2, z; (ii) x1/2, y+1/2, z1/2; (iii) x, y+1, z; (iv) x, y+1, z1/2; (v) x1/2, y+3/2, z1/2; (vi) x1/2, y+1/2, z; (vii) x, y+1, z+1/2; (viii) x, y1, z; (ix) x, y+2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x+1/2, y+3/2, z+1/2.
(AlBr3_15H2O_120K) Hexaaquaaluminium tribromide nonahydrate top
Crystal data top
[Al(H2O)]Br3·9H2OF(000) = 1072
Mr = 536.95Dx = 1.860 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
a = 19.0122 (13) ÅCell parameters from 6652 reflections
b = 6.6568 (6) Åθ = 2.1–29.6°
c = 18.2360 (13) ŵ = 6.41 mm1
β = 123.834 (5)°T = 120 K
V = 1917.1 (3) Å30.33 × 0.22 × 0.10 mm
Z = 4
Data collection top
Stoe IPDS 2
diffractometer
3992 independent reflections
Radiation source: sealed X-ray tube3320 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm-1Rint = 0.082
rotation method scansθmax = 26.5°, θmin = 2.2°
Absorption correction: integration
(Coppens, 1970)
h = 2323
Tmin = 0.208, Tmax = 0.525k = 88
10481 measured reflectionsl = 2222
Refinement top
Refinement on F2Only H-atom coordinates refined
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.1668P)2 + 5.8293P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.065(Δ/σ)max < 0.001
wR(F2) = 0.197Δρmax = 1.81 e Å3
S = 1.06Δρmin = 1.23 e Å3
3602 reflectionsExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
263 parametersExtinction coefficient: 0.0035 (8)
47 restraintsAbsolute structure: Classical Flack (1983) method preferred over Parsons (2003) because s.u. is lower
Hydrogen site location: difference Fourier mapAbsolute structure parameter: 0.13 (3)
Crystal data top
[Al(H2O)]Br3·9H2OV = 1917.1 (3) Å3
Mr = 536.95Z = 4
Monoclinic, CcMo Kα radiation
a = 19.0122 (13) ŵ = 6.41 mm1
b = 6.6568 (6) ÅT = 120 K
c = 18.2360 (13) Å0.33 × 0.22 × 0.10 mm
β = 123.834 (5)°
Data collection top
Stoe IPDS 2
diffractometer
3992 independent reflections
Absorption correction: integration
(Coppens, 1970)
3320 reflections with I > 2σ(I)
Tmin = 0.208, Tmax = 0.525Rint = 0.082
10481 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.065Only H-atom coordinates refined
wR(F2) = 0.197Δρmax = 1.81 e Å3
S = 1.06Δρmin = 1.23 e Å3
3602 reflectionsAbsolute structure: Classical Flack (1983) method preferred over Parsons (2003) because s.u. is lower
263 parametersAbsolute structure parameter: 0.13 (3)
47 restraints
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
xyzUiso*/Ueq
Br10.48766 (8)0.26066 (18)0.23017 (8)0.0172 (4)
Br20.79285 (10)0.24916 (16)0.78526 (10)0.0185 (4)
Al10.6431 (3)0.7599 (5)0.5052 (3)0.0121 (8)
Br30.39218 (12)0.7164 (2)0.47648 (12)0.0230 (4)
O50.6023 (5)0.6533 (13)0.3926 (6)0.0141 (17)
H5A0.558 (6)0.68 (2)0.344 (5)0.017*
H5B0.629 (9)0.564 (17)0.385 (10)0.017*
O30.6807 (6)0.8711 (12)0.6161 (6)0.0121 (16)
H3A0.718 (8)0.80 (2)0.660 (7)0.015*
H3B0.641 (7)0.92 (2)0.617 (10)0.015*
O10.5350 (6)0.8810 (12)0.4565 (6)0.0127 (16)
H1A0.524 (10)1.003 (7)0.445 (11)0.015*
H1B0.510 (9)0.797 (18)0.469 (11)0.015*
O20.6064 (6)0.5278 (13)0.5331 (6)0.0139 (18)
H2A0.571 (8)0.47 (2)0.487 (6)0.017*
H2B0.610 (10)0.50 (2)0.580 (5)0.017*
O40.7484 (6)0.6422 (13)0.5511 (6)0.0162 (18)
H4A0.788 (7)0.68 (2)0.546 (11)0.019*
H4B0.740 (11)0.518 (5)0.549 (11)0.019*
O60.6762 (6)0.9946 (13)0.4745 (6)0.0129 (17)
H6A0.679 (9)0.98 (3)0.430 (6)0.015*
H6B0.723 (5)1.02 (2)0.521 (5)0.015*
O90.9989 (7)0.2333 (14)0.9124 (7)0.018 (2)
H9A1.003 (12)0.25 (2)0.869 (8)0.022*
H9B0.955 (6)0.16 (2)0.891 (9)0.022*
O80.7835 (8)0.2568 (12)0.6009 (9)0.017 (2)
H8A0.834 (4)0.24 (2)0.617 (12)0.020*
H8B0.774 (12)0.25 (2)0.641 (9)0.020*
O70.3185 (8)0.7703 (14)0.2625 (8)0.019 (2)
H7A0.362 (8)0.73 (2)0.311 (7)0.023*
H7B0.311 (10)0.893 (6)0.250 (10)0.023*
O140.6798 (7)0.0319 (17)0.3330 (7)0.022 (2)
H14A0.713 (8)0.04 (2)0.328 (11)0.026*
H14B0.631 (4)0.02 (3)0.287 (6)0.026*
O130.6963 (7)0.4505 (17)0.3543 (8)0.023 (2)
H13A0.747 (4)0.49 (2)0.391 (9)0.028*
H13B0.695 (11)0.325 (3)0.352 (12)0.028*
O100.5897 (6)0.4690 (16)0.6666 (7)0.019 (2)
H10A0.633 (5)0.47 (3)0.718 (4)0.022*
H10B0.556 (8)0.54 (2)0.670 (10)0.022*
O110.5698 (7)0.0478 (16)0.6441 (7)0.022 (2)
H11A0.574 (11)0.172 (6)0.638 (11)0.026*
H11B0.524 (6)0.01 (2)0.605 (8)0.026*
O120.8827 (8)0.7984 (18)0.5695 (9)0.028 (2)
H12A0.912 (10)0.85 (3)0.621 (5)0.033*
H12B0.896 (12)0.80 (3)0.533 (9)0.033*
O150.4616 (8)0.7835 (16)0.2518 (7)0.020 (2)
H15B0.477 (10)0.898 (10)0.247 (11)0.025*
H15A0.421 (8)0.79 (2)0.258 (12)0.025*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0149 (8)0.0166 (7)0.0215 (7)0.0004 (5)0.0109 (6)0.0004 (5)
Br20.0162 (8)0.0161 (7)0.0246 (8)0.0006 (4)0.0122 (7)0.0002 (4)
Al10.011 (2)0.0078 (14)0.0190 (19)0.0014 (12)0.0093 (17)0.0022 (12)
Br30.0155 (7)0.0289 (7)0.0231 (7)0.0019 (7)0.0099 (6)0.0077 (8)
O50.004 (4)0.014 (4)0.012 (4)0.002 (3)0.003 (4)0.006 (3)
O30.010 (4)0.012 (4)0.016 (4)0.000 (3)0.008 (4)0.003 (3)
O10.008 (4)0.009 (4)0.017 (4)0.000 (3)0.004 (3)0.001 (3)
O20.021 (5)0.011 (4)0.013 (4)0.004 (3)0.012 (4)0.002 (3)
O40.016 (5)0.007 (4)0.031 (5)0.000 (3)0.016 (4)0.001 (3)
O60.012 (4)0.013 (4)0.010 (4)0.004 (3)0.004 (4)0.004 (3)
O90.021 (7)0.017 (5)0.023 (6)0.003 (3)0.016 (6)0.000 (3)
O80.012 (5)0.011 (5)0.028 (6)0.001 (3)0.012 (5)0.000 (3)
O70.018 (6)0.010 (4)0.027 (6)0.003 (4)0.011 (5)0.003 (4)
O140.016 (6)0.023 (5)0.025 (6)0.004 (4)0.010 (5)0.004 (4)
O130.021 (5)0.017 (5)0.036 (6)0.002 (4)0.018 (5)0.007 (4)
O100.013 (5)0.021 (5)0.022 (5)0.003 (4)0.010 (4)0.000 (4)
O110.013 (5)0.018 (5)0.031 (6)0.004 (4)0.011 (5)0.003 (4)
O120.023 (6)0.026 (5)0.036 (6)0.005 (5)0.017 (6)0.000 (5)
O150.020 (6)0.015 (4)0.021 (5)0.004 (4)0.008 (5)0.006 (4)
Geometric parameters (Å, º) top
Al1—O41.859 (11)Al1—O61.882 (10)
Al1—O21.878 (10)Al1—O51.883 (10)
Al1—O31.881 (10)Al1—O11.906 (10)
O4—Al1—O290.0 (4)O3—Al1—O5178.2 (5)
O4—Al1—O390.7 (5)O6—Al1—O589.5 (5)
O2—Al1—O390.5 (4)O4—Al1—O1179.2 (5)
O4—Al1—O691.7 (5)O2—Al1—O190.4 (5)
O2—Al1—O6178.2 (6)O3—Al1—O190.0 (4)
O3—Al1—O690.2 (4)O6—Al1—O187.9 (4)
O4—Al1—O591.1 (4)O5—Al1—O188.2 (5)
O2—Al1—O589.8 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O150.84 (1)1.79 (4)2.618 (15)169 (15)
O5—H5B···O130.84 (1)1.83 (6)2.625 (14)159 (16)
O3—H3A···O7i0.84 (1)1.85 (6)2.662 (15)162 (18)
O3—H3B···O11ii0.84 (1)1.87 (4)2.701 (14)168 (15)
O1—H1A···O9iii0.84 (2)1.83 (2)2.664 (12)177 (15)
O1—H1B···Br30.84 (1)2.38 (9)3.130 (9)148 (14)
O2—H2A···O9iv0.84 (1)1.84 (5)2.653 (14)162 (15)
O2—H2B···O100.84 (1)1.83 (5)2.654 (13)164 (16)
O4—H4A···O120.84 (1)1.79 (6)2.599 (15)161 (17)
O4—H4B···O80.84 (1)1.93 (10)2.679 (12)148 (17)
O6—H6A···O14ii0.84 (1)1.81 (5)2.631 (13)164 (17)
O6—H6B···O8ii0.84 (2)1.99 (11)2.700 (14)141 (15)
O9—H9A···Br1v0.84 (1)2.39 (4)3.210 (11)166 (15)
O9—H9B···Br20.84 (2)2.63 (13)3.258 (12)133 (15)
O8—H8A···Br1v0.84 (1)2.47 (9)3.232 (12)151 (16)
O8—H8B···Br20.84 (1)2.46 (6)3.267 (13)162 (17)
O7—H7A···Br30.84 (1)2.75 (17)3.352 (13)130 (19)
O7—H7B···Br2iii0.84 (1)2.53 (8)3.296 (10)152 (14)
O14—H14A···Br2vi0.84 (1)2.48 (3)3.312 (11)170 (15)
O14—H14B···Br10.84 (1)2.82 (13)3.398 (11)127 (13)
O14—H14B···O11vi0.84 (1)2.22 (11)2.916 (16)140 (14)
O13—H13A···Br3vii0.84 (2)2.91 (14)3.468 (12)125 (13)
O13—H13B···O140.84 (1)1.97 (3)2.807 (17)174 (18)
O10—H10A···Br20.84 (2)2.95 (13)3.526 (11)128 (13)
O10—H10A···O13viii0.84 (2)2.14 (8)2.895 (14)150 (14)
O10—H10B···Br1viii0.84 (1)2.48 (5)3.294 (10)162 (14)
O11—H11A···O100.84 (2)2.03 (7)2.828 (17)159 (17)
O11—H11B···Br3ix0.84 (1)2.94 (5)3.757 (11)166 (15)
O12—H12A···Br1i0.84 (2)3.11 (12)3.830 (13)145 (17)
O12—H12A···O15i0.84 (2)2.21 (15)2.837 (17)132 (17)
O12—H12B···Br3x0.84 (1)2.91 (19)3.316 (12)112 (16)
O15—H15B···Br1ii0.84 (1)2.45 (4)3.272 (11)165 (14)
O15—H15A···O70.84 (1)2.01 (4)2.835 (16)169 (16)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+1, z; (iii) x1/2, y+3/2, z1/2; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y+1/2, z+1/2; (vi) x, y, z1/2; (vii) x+1/2, y1/2, z; (viii) x, y+1, z+1/2; (ix) x, y1, z; (x) x+1/2, y+1/2, z.
(AlI3_15H2O_100K) Hexaaquaaluminium triiodide nonahydrate top
Crystal data top
[Al(H2O)6]I3·9H2OF(000) = 2576
Mr = 677.92Dx = 2.098 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 37.010 (3) ÅCell parameters from 17084 reflections
b = 6.9011 (3) Åθ = 2.2–32.3°
c = 18.1054 (16) ŵ = 4.46 mm1
β = 111.829 (7)°T = 100 K
V = 4292.7 (6) Å3Needle, colourless
Z = 80.64 × 0.41 × 0.14 mm
Data collection top
Stoe IPDS 2T
diffractometer
4912 independent reflections
Radiation source: sealed X-ray tube4740 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm-1Rint = 0.054
rotation method scansθmax = 27.5°, θmin = 3.0°
Absorption correction: integration
(Coppens, 1970)
h = 4848
Tmin = 0.127, Tmax = 0.546k = 88
19548 measured reflectionsl = 2323
Refinement top
Refinement on F2Hydrogen site location: difference Fourier map
Least-squares matrix: fullOnly H-atom coordinates refined
R[F2 > 2σ(F2)] = 0.021 w = 1/[σ2(Fo2) + (0.011P)2 + 5.6496P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.050(Δ/σ)max = 0.003
S = 1.29Δρmax = 0.57 e Å3
4912 reflectionsΔρmin = 0.78 e Å3
282 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
73 restraintsExtinction coefficient: 0.000186 (13)
Crystal data top
[Al(H2O)6]I3·9H2OV = 4292.7 (6) Å3
Mr = 677.92Z = 8
Monoclinic, C2/cMo Kα radiation
a = 37.010 (3) ŵ = 4.46 mm1
b = 6.9011 (3) ÅT = 100 K
c = 18.1054 (16) Å0.64 × 0.41 × 0.14 mm
β = 111.829 (7)°
Data collection top
Stoe IPDS 2T
diffractometer
4912 independent reflections
Absorption correction: integration
(Coppens, 1970)
4740 reflections with I > 2σ(I)
Tmin = 0.127, Tmax = 0.546Rint = 0.054
19548 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02173 restraints
wR(F2) = 0.050Only H-atom coordinates refined
S = 1.29Δρmax = 0.57 e Å3
4912 reflectionsΔρmin = 0.78 e Å3
282 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
xyzUiso*/UeqOcc. (<1)
I10.87175 (2)0.26652 (2)0.92474 (2)0.01305 (5)
I20.83138 (2)0.25004 (2)0.25407 (2)0.01323 (5)
I30.92893 (6)0.9552 (3)0.66841 (12)0.01703 (18)0.631 (4)
I3A0.92810 (11)0.9908 (3)0.6677 (2)0.01703 (18)0.369 (4)
Al10.00000.50000.00000.0174 (2)
Al20.75000.25000.50000.00893 (18)
O20.76568 (5)0.4862 (2)0.46782 (10)0.0122 (3)
H2B0.7671 (9)0.506 (4)0.4234 (10)0.015*
H2A0.7821 (7)0.565 (3)0.4977 (15)0.015*
O30.70199 (5)0.3634 (2)0.48752 (10)0.0127 (3)
H3A0.6970 (9)0.4792 (19)0.4734 (17)0.015*
H3B0.6815 (5)0.298 (4)0.4732 (18)0.015*
O10.72985 (5)0.1636 (2)0.39344 (9)0.0129 (3)
H1B0.7070 (4)0.183 (4)0.3626 (15)0.015*
H1A0.7427 (7)0.093 (4)0.3744 (16)0.015*
O50.03578 (5)0.4144 (3)0.04548 (12)0.0192 (4)
H5B0.0572 (5)0.363 (4)0.0188 (16)0.023*
H5A0.0352 (10)0.443 (5)0.0907 (10)0.023*
O60.02843 (5)0.6310 (2)0.09473 (12)0.0207 (4)
H6A0.0232 (10)0.745 (2)0.103 (2)0.025*
H6B0.0467 (7)0.587 (5)0.1338 (13)0.025*
O40.02941 (5)0.2739 (3)0.03759 (14)0.0233 (4)
H4A0.0231 (10)0.196 (4)0.0666 (17)0.028*
H4B0.0521 (5)0.259 (5)0.040 (2)0.028*
O70.68230 (5)0.7407 (2)0.44843 (11)0.0153 (4)
H7A0.6643 (7)0.759 (4)0.4650 (19)0.018*
H7B0.6753 (9)0.754 (4)0.3993 (7)0.018*
O100.22646 (5)0.5559 (3)0.16914 (10)0.0163 (3)
H10B0.2417 (7)0.514 (4)0.2132 (10)0.020*
H10A0.2046 (5)0.525 (4)0.1690 (19)0.020*
O90.77109 (5)0.9598 (2)0.32594 (11)0.0163 (3)
H9A0.7724 (9)0.8383 (15)0.3306 (18)0.020*
H9B0.7935 (4)0.994 (4)0.332 (2)0.020*
O130.01541 (5)0.0022 (3)0.13019 (11)0.0189 (3)
H13B0.0070 (5)0.026 (5)0.130 (2)0.023*
H13A0.0302 (8)0.020 (5)0.1775 (8)0.023*
O120.89976 (6)0.2213 (3)0.45738 (15)0.0264 (5)
H12A0.8938 (10)0.1048 (19)0.456 (2)0.032*
H12B0.8881 (10)0.270 (5)0.4132 (11)0.032*
O110.63937 (5)0.1552 (3)0.43734 (13)0.0250 (4)
H11A0.6244 (8)0.160 (5)0.4622 (18)0.030*
H11B0.6291 (10)0.203 (5)0.3922 (10)0.030*
O150.65866 (6)0.2571 (2)0.29104 (12)0.0193 (4)
H15A0.6516 (10)0.211 (4)0.2455 (10)0.023*
H15B0.6555 (10)0.3753 (18)0.2802 (19)0.023*
O80.96504 (5)0.5549 (3)0.18196 (12)0.0236 (4)0.631 (4)
H8A0.9587 (5)0.6689 (15)0.1783 (17)0.028*0.631 (4)
H8B0.9483 (6)0.503 (3)0.1945 (17)0.028*0.631 (4)
O140.91548 (10)0.5147 (5)0.2667 (2)0.0230 (7)0.631 (4)
H14A0.9049 (7)0.416 (2)0.273 (2)0.028*0.631 (4)
H14B0.8972 (5)0.590 (3)0.249 (3)0.028*0.631 (4)
O8A0.96504 (5)0.5549 (3)0.18196 (12)0.0236 (4)0.369 (4)
H8C0.9857 (7)0.555 (4)0.2200 (18)0.028*0.369 (4)
H8D0.9587 (5)0.6689 (15)0.1783 (17)0.028*0.369 (4)
O14A0.92630 (18)0.4377 (9)0.2926 (4)0.0230 (7)0.369 (4)
H14C0.9363 (10)0.334 (3)0.289 (2)0.028*0.369 (4)
H14D0.9232 (17)0.489 (4)0.2501 (12)0.028*0.369 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.01017 (8)0.01519 (8)0.01155 (9)0.00013 (5)0.00147 (6)0.00040 (5)
I20.01240 (8)0.01291 (8)0.01465 (10)0.00064 (5)0.00536 (7)0.00047 (5)
I30.01726 (12)0.0147 (5)0.01897 (10)0.0036 (4)0.00651 (8)0.0044 (4)
I3A0.01726 (12)0.0147 (5)0.01897 (10)0.0036 (4)0.00651 (8)0.0044 (4)
Al10.0062 (4)0.0111 (4)0.0327 (6)0.0018 (3)0.0045 (4)0.0056 (4)
Al20.0082 (4)0.0104 (4)0.0080 (5)0.0004 (3)0.0028 (4)0.0007 (3)
O20.0134 (7)0.0127 (7)0.0110 (8)0.0040 (6)0.0051 (6)0.0006 (6)
O30.0090 (7)0.0115 (7)0.0169 (8)0.0000 (6)0.0042 (6)0.0004 (6)
O10.0094 (7)0.0169 (8)0.0114 (8)0.0025 (6)0.0029 (6)0.0021 (6)
O50.0073 (7)0.0176 (8)0.0299 (10)0.0026 (6)0.0037 (7)0.0030 (7)
O60.0099 (7)0.0138 (8)0.0350 (11)0.0021 (6)0.0043 (7)0.0067 (7)
O40.0096 (8)0.0162 (8)0.0433 (13)0.0037 (7)0.0089 (8)0.0122 (8)
O70.0134 (8)0.0174 (8)0.0141 (9)0.0015 (6)0.0039 (7)0.0006 (6)
O100.0126 (7)0.0229 (8)0.0145 (9)0.0018 (7)0.0061 (7)0.0002 (7)
O90.0133 (8)0.0162 (8)0.0209 (9)0.0026 (6)0.0081 (7)0.0034 (7)
O130.0173 (8)0.0242 (8)0.0152 (9)0.0053 (7)0.0059 (7)0.0031 (7)
O120.0123 (8)0.0176 (8)0.0434 (14)0.0027 (7)0.0036 (9)0.0058 (8)
O110.0146 (8)0.0227 (9)0.0332 (11)0.0016 (7)0.0035 (8)0.0048 (8)
O150.0219 (10)0.0160 (8)0.0173 (10)0.0020 (7)0.0042 (8)0.0006 (6)
O80.0160 (8)0.0235 (9)0.0278 (11)0.0022 (7)0.0041 (7)0.0048 (8)
O140.0151 (16)0.0258 (19)0.031 (2)0.0074 (12)0.0112 (14)0.0085 (13)
O8A0.0160 (8)0.0235 (9)0.0278 (11)0.0022 (7)0.0041 (7)0.0048 (8)
O14A0.0151 (16)0.0258 (19)0.031 (2)0.0074 (12)0.0112 (14)0.0085 (13)
Geometric parameters (Å, º) top
Al1—O6i1.877 (2)Al2—O3ii1.8765 (16)
Al1—O61.877 (2)Al2—O31.8766 (16)
Al1—O4i1.8792 (17)Al2—O1ii1.8879 (16)
Al1—O41.8792 (17)Al2—O11.8879 (16)
Al1—O5i1.8948 (18)Al2—O21.8936 (15)
Al1—O51.8950 (18)Al2—O2ii1.8936 (15)
O6i—Al1—O6180.0O3ii—Al2—O3180.00 (10)
O6i—Al1—O4i90.95 (9)O3ii—Al2—O1ii90.69 (7)
O6—Al1—O4i89.05 (9)O3—Al2—O1ii89.31 (7)
O6i—Al1—O489.05 (9)O3ii—Al2—O189.31 (7)
O6—Al1—O490.95 (9)O3—Al2—O190.69 (7)
O4i—Al1—O4180.00 (11)O1ii—Al2—O1180.0
O6i—Al1—O5i89.89 (8)O3ii—Al2—O290.64 (7)
O6—Al1—O5i90.11 (8)O3—Al2—O289.36 (7)
O4i—Al1—O5i89.32 (8)O1ii—Al2—O289.57 (7)
O4—Al1—O5i90.68 (8)O1—Al2—O290.42 (7)
O6i—Al1—O590.11 (8)O3ii—Al2—O2ii89.36 (7)
O6—Al1—O589.89 (8)O3—Al2—O2ii90.64 (7)
O4i—Al1—O590.68 (8)O1ii—Al2—O2ii90.42 (7)
O4—Al1—O589.32 (8)O1—Al2—O2ii89.58 (7)
O5i—Al1—O5180.00 (5)O2—Al2—O2ii180.0
Symmetry codes: (i) x, y+1, z; (ii) x+3/2, y+1/2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xii0.84 (1)1.81 (1)2.646 (2)176 (3)
O2—H2A···O7vii0.84 (1)1.88 (1)2.718 (2)172 (3)
O3—H3A···O70.84 (1)1.89 (1)2.726 (2)174 (3)
O3—H3B···O110.84 (1)1.75 (1)2.587 (2)176 (3)
O1—H1B···O150.83 (1)1.85 (1)2.676 (3)172 (3)
O1—H1A···O9xvii0.84 (1)1.85 (1)2.681 (2)174 (3)
O5—H5B···I1xvi0.84 (1)2.63 (1)3.4596 (17)169 (3)
O5—H5A···O8xv0.84 (1)1.82 (1)2.644 (3)169 (3)
O6—H6A···O13xi0.84 (1)1.89 (1)2.727 (3)175 (4)
O6—H6B···O14xii0.83 (1)1.89 (1)2.716 (4)170 (3)
O6—H6B···O14Axii0.83 (1)1.69 (2)2.491 (6)161 (3)
O4—H4A···O130.84 (1)1.86 (1)2.691 (3)171 (3)
O4—H4B···O12xii0.83 (1)1.78 (1)2.614 (3)179 (4)
O7—H7A···I1xiv0.84 (1)2.78 (2)3.5668 (19)157 (3)
O7—H7B···I2v0.83 (1)2.70 (1)3.5103 (19)166 (3)
O10—H10B···O9xiii0.84 (1)1.96 (1)2.782 (3)167 (3)
O10—H10A···I1ix0.84 (1)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xii0.84 (1)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xii0.84 (1)1.95 (1)2.789 (3)175 (3)
O9—H9B···I1iii0.83 (1)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2xi0.83 (1)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3x0.84 (1)2.72 (1)3.529 (3)163 (3)
O13—H13B···I3Ax0.84 (1)2.74 (2)3.541 (4)160 (3)
O13—H13A···I3ix0.84 (1)2.64 (1)3.470 (3)173 (3)
O13—H13A···I3Aix0.84 (1)2.65 (1)3.474 (4)169 (3)
O12—H12A···I1viii0.83 (1)2.69 (1)3.5072 (19)170 (3)
O12—H12B···I1iii0.83 (1)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.83 (1)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12ii0.83 (1)2.14 (2)2.917 (3)156 (3)
O11—H11B···I3vii0.83 (1)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avii0.83 (1)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.83 (1)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1ii0.83 (1)2.88 (2)3.645 (2)154 (3)
O15—H15A···I2vi0.83 (1)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2v0.84 (1)2.74 (1)3.5496 (17)162 (3)
O8—H8A···I3iv0.82 (1)2.80 (1)3.610 (3)173 (2)
O8—H8B···I3iii0.82 (1)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.82 (1)2.09 (2)2.808 (4)147 (3)
O14—H14B···O15v0.82 (1)2.24 (1)3.048 (4)170 (3)
O8A—H8D···I3Aiv0.82 (1)2.58 (1)3.391 (3)171 (2)
O14A—H14C···I3Aiii0.82 (1)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.82 (1)2.36 (4)2.976 (6)133 (5)
Symmetry codes: (ii) x+3/2, y+1/2, z+1; (iii) x, y+1, z1/2; (iv) x, y+2, z1/2; (v) x+3/2, y+1/2, z+1/2; (vi) x+3/2, y1/2, z+1/2; (vii) x+3/2, y+3/2, z+1; (viii) x, y, z1/2; (ix) x+1, y+1, z+1; (x) x1, y+1, z1/2; (xi) x, y+1, z; (xii) x+1, y, z+1/2; (xiii) x1/2, y1/2, z; (xiv) x+3/2, y+1/2, z+3/2; (xv) x1, y, z; (xvi) x1, y, z1; (xvii) x, y1, z.
(AlI3_17H2O_150K) Hexaaquaaluminium triiodide undecahydrate top
Crystal data top
[Al(H2O)6]I3·11H2OZ = 4
Mr = 713.95F(000) = 1368
Triclinic, P1Dx = 2.054 Mg m3
a = 9.7093 (8) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.0164 (14) ÅCell parameters from 20312 reflections
c = 17.2792 (15) Åθ = 1.7–29.6°
α = 70.293 (7)°µ = 4.16 mm1
β = 76.888 (7)°T = 150 K
γ = 87.591 (7)°0.56 × 0.31 × 0.13 mm
V = 2308.3 (4) Å3
Data collection top
Stoe IPDS 2T
diffractometer
9574 independent reflections
Radiation source: sealed X-ray tube8261 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm-1Rint = 0.095
rotation method scansθmax = 26.5°, θmin = 2.5°
Absorption correction: integration
(Coppens, 1970)
h = 1212
Tmin = 0.230, Tmax = 0.596k = 1818
15854 measured reflectionsl = 2121
Refinement top
Refinement on F2Hydrogen site location: difference Fourier map
Least-squares matrix: fullOnly H-atom coordinates refined
R[F2 > 2σ(F2)] = 0.048 w = 1/[σ2(Fo2) + (0.1145P)2 + 8.7174P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.176(Δ/σ)max = 0.001
S = 1.12Δρmax = 2.58 e Å3
9530 reflectionsΔρmin = 1.60 e Å3
592 parametersExtinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
102 restraintsExtinction coefficient: 0.0014 (2)
Crystal data top
[Al(H2O)6]I3·11H2Oγ = 87.591 (7)°
Mr = 713.95V = 2308.3 (4) Å3
Triclinic, P1Z = 4
a = 9.7093 (8) ÅMo Kα radiation
b = 15.0164 (14) ŵ = 4.16 mm1
c = 17.2792 (15) ÅT = 150 K
α = 70.293 (7)°0.56 × 0.31 × 0.13 mm
β = 76.888 (7)°
Data collection top
Stoe IPDS 2T
diffractometer
9574 independent reflections
Absorption correction: integration
(Coppens, 1970)
8261 reflections with I > 2σ(I)
Tmin = 0.230, Tmax = 0.596Rint = 0.095
15854 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.048102 restraints
wR(F2) = 0.176Only H-atom coordinates refined
S = 1.12Δρmax = 2.58 e Å3
9530 reflectionsΔρmin = 1.60 e Å3
592 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
xyzUiso*/Ueq
I10.78750 (4)0.89364 (3)0.62669 (3)0.02739 (15)
I20.72066 (4)0.61083 (3)0.87053 (3)0.02754 (15)
I30.66257 (4)0.38470 (3)0.76529 (2)0.02286 (14)
I40.82586 (4)0.10995 (3)0.73961 (2)0.02231 (14)
I50.75344 (4)0.71999 (3)0.06854 (2)0.02345 (14)
I60.76210 (4)0.78220 (3)0.43189 (2)0.02270 (14)
Al10.29512 (16)0.91611 (11)0.89753 (10)0.0158 (3)
Al20.79511 (16)0.41626 (11)0.40355 (10)0.0151 (3)
O160.4663 (5)0.8630 (3)0.1057 (3)0.0235 (9)
H16A0.491 (7)0.8065 (18)0.118 (5)0.028*
H16B0.394 (5)0.866 (5)0.142 (3)0.028*
O170.8529 (5)0.8297 (3)0.2110 (3)0.0266 (9)
H17B0.919 (5)0.803 (5)0.187 (4)0.032*
O290.5734 (5)0.2389 (3)0.6365 (3)0.0252 (9)
H29A0.513 (6)0.268 (5)0.661 (4)0.030*
H29B0.645 (5)0.234 (6)0.658 (5)0.030*
O130.0846 (5)0.7524 (3)0.1288 (3)0.0255 (9)
H13A0.061 (7)0.705 (3)0.119 (5)0.031*
H13B0.152 (6)0.731 (5)0.152 (5)0.031*
O300.3874 (5)0.5562 (4)0.7932 (3)0.0324 (11)
H30A0.453 (6)0.518 (4)0.797 (5)0.039*
H30B0.323 (6)0.514 (4)0.815 (5)0.039*
O330.6312 (4)0.5608 (3)0.5636 (3)0.0221 (8)
H33B0.650 (7)0.536 (5)0.611 (2)0.027*
O230.4462 (5)0.8053 (3)0.5778 (3)0.0263 (9)
H23A0.413 (7)0.860 (2)0.564 (5)0.032*
O240.0570 (5)0.6903 (3)0.9210 (3)0.0262 (9)
H24A0.026 (3)0.677 (6)0.949 (4)0.031*
H24B0.058 (7)0.687 (5)0.873 (2)0.031*
O260.8625 (4)0.9429 (3)0.9369 (3)0.0216 (8)
H26A0.828 (8)0.889 (2)0.968 (4)0.026*
H26B0.822 (7)0.962 (5)0.897 (3)0.026*
O310.7775 (5)0.6425 (3)0.6533 (3)0.0261 (9)
H31B0.744 (7)0.696 (2)0.638 (5)0.031*
O340.4124 (6)0.6538 (4)0.0111 (4)0.0416 (14)
H34A0.381 (9)0.645 (7)0.0626 (16)0.050*
H34B0.491 (5)0.630 (6)0.001 (6)0.050*
O250.7011 (5)0.8583 (3)0.8524 (3)0.0259 (9)
H25A0.711 (8)0.7995 (11)0.869 (5)0.031*
H25B0.749 (7)0.889 (5)0.804 (2)0.031*
O10.2690 (4)0.7849 (3)0.9321 (3)0.0224 (8)
H1A0.323 (6)0.745 (4)0.957 (4)0.027*
H1B0.192 (4)0.771 (5)0.923 (4)0.027*
O20.4016 (4)0.9152 (3)0.7929 (2)0.0224 (8)
H2A0.426 (7)0.961 (3)0.748 (2)0.027*
H2B0.390 (8)0.864 (3)0.785 (4)0.027*
O280.5084 (5)0.0488 (3)0.6456 (3)0.0245 (9)
H28A0.521 (7)0.1051 (19)0.642 (5)0.029*
H28B0.592 (3)0.035 (5)0.628 (5)0.029*
O210.1010 (5)0.9299 (4)0.7055 (3)0.0288 (10)
H21A0.039 (6)0.966 (4)0.687 (5)0.035*
H21B0.185 (3)0.950 (5)0.683 (5)0.035*
O190.1054 (6)0.8446 (4)0.4941 (4)0.0366 (12)
H19A0.143 (8)0.853 (7)0.4432 (17)0.044*
H19B0.032 (6)0.876 (6)0.493 (5)0.044*
O270.9906 (5)0.4467 (3)0.8367 (3)0.0259 (9)
H27B0.925 (6)0.479 (5)0.853 (4)0.031*
H27A1.037 (7)0.443 (5)0.873 (3)0.031*
O70.6442 (4)0.4985 (3)0.3887 (3)0.0231 (8)
H7B0.562 (3)0.476 (5)0.396 (5)0.028*
O50.1842 (4)0.9127 (3)1.0038 (3)0.0247 (8)
H5A0.183 (8)0.858 (2)1.039 (3)0.030*
H5B0.173 (8)0.958 (3)1.023 (4)0.030*
O40.3187 (4)1.0487 (3)0.8648 (3)0.0216 (8)
H4A0.392 (5)1.069 (5)0.873 (4)0.026*
H4B0.267 (6)1.088 (4)0.839 (4)0.026*
O90.7814 (4)0.3825 (3)0.3107 (3)0.0232 (8)
H9A0.714 (5)0.399 (5)0.287 (4)0.028*
H9B0.832 (6)0.340 (4)0.298 (4)0.028*
O60.4632 (4)0.9046 (3)0.9378 (3)0.0224 (8)
H6A0.527 (6)0.877 (5)0.914 (4)0.027*
H6B0.466 (7)0.888 (5)0.9889 (13)0.027*
O120.8105 (4)0.4511 (3)0.4971 (3)0.0231 (8)
H12A0.851 (7)0.418 (4)0.535 (3)0.028*
H12B0.754 (6)0.489 (4)0.513 (4)0.028*
O100.9451 (4)0.3350 (3)0.4228 (3)0.0234 (8)
H10B0.925 (7)0.2786 (19)0.454 (4)0.028*
H10A1.032 (2)0.349 (5)0.404 (4)0.028*
O80.9247 (4)0.5165 (3)0.3306 (2)0.0231 (8)
H8A0.949 (7)0.533 (5)0.2776 (8)0.028*
H8B0.960 (7)0.552 (4)0.350 (4)0.028*
O110.6638 (4)0.3180 (3)0.4738 (3)0.0224 (8)
H11A0.640 (7)0.286 (4)0.447 (4)0.027*
H11B0.635 (7)0.292 (5)0.5262 (10)0.027*
O30.1295 (4)0.9336 (3)0.8546 (3)0.0223 (8)
H3A0.123 (7)0.929 (5)0.808 (2)0.027*
H3B0.057 (4)0.950 (5)0.883 (4)0.027*
O150.0387 (5)0.6393 (3)0.3866 (3)0.0232 (9)
H15A0.009 (7)0.684 (3)0.397 (4)0.028*
H15B0.101 (6)0.656 (5)0.342 (3)0.028*
O180.6524 (5)0.6752 (3)0.2889 (3)0.0242 (9)
O200.3308 (5)0.0225 (3)0.5685 (3)0.0300 (10)
H20B0.312 (9)0.019 (4)0.526 (3)0.036*
O320.1590 (5)0.5108 (3)0.9291 (3)0.0312 (10)
H32A0.134 (8)0.560 (3)0.941 (5)0.037*
H32B0.175 (9)0.474 (5)0.975 (3)0.037*
O220.0480 (5)0.7345 (4)0.7502 (3)0.0317 (10)
H22A0.037 (3)0.722 (5)0.753 (5)0.038*
H22B0.066 (8)0.7932 (13)0.730 (5)0.038*
O140.4018 (7)0.7634 (4)0.7544 (3)0.0404 (13)
H14A0.398 (10)0.771 (6)0.704 (2)0.048*
H14B0.420 (10)0.707 (2)0.780 (5)0.048*
H33A0.665 (11)0.616 (3)0.536 (6)0.07 (3)*
H18A0.722 (7)0.714 (5)0.273 (6)0.06 (3)*
H18B0.646 (12)0.671 (8)0.243 (3)0.08 (4)*
H7A0.663 (10)0.554 (3)0.356 (6)0.07 (3)*
H23B0.532 (4)0.818 (8)0.553 (7)0.09 (4)*
H20A0.374 (10)0.007 (6)0.590 (6)0.07 (4)*
H17A0.882 (8)0.847 (6)0.246 (4)0.04 (2)*
H31A0.744 (7)0.609 (4)0.7036 (15)0.015 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0337 (2)0.0236 (2)0.0289 (2)0.00832 (17)0.01032 (17)0.01277 (18)
I20.0302 (2)0.0265 (2)0.0277 (2)0.00049 (17)0.00491 (17)0.01232 (18)
I30.0209 (2)0.0188 (2)0.0270 (2)0.00108 (15)0.00377 (15)0.00643 (16)
I40.0215 (2)0.0183 (2)0.0258 (2)0.00172 (14)0.00599 (15)0.00529 (16)
I50.0255 (2)0.0197 (2)0.0250 (2)0.00315 (15)0.00369 (15)0.00905 (16)
I60.0227 (2)0.0211 (2)0.0238 (2)0.00361 (15)0.00427 (15)0.00791 (16)
Al10.0148 (8)0.0131 (8)0.0199 (8)0.0006 (6)0.0038 (6)0.0061 (6)
Al20.0139 (7)0.0124 (8)0.0178 (8)0.0003 (6)0.0024 (6)0.0042 (6)
O160.019 (2)0.022 (2)0.028 (2)0.0010 (16)0.0050 (16)0.0060 (17)
O170.031 (2)0.024 (2)0.029 (2)0.0086 (18)0.0138 (19)0.0107 (18)
O290.022 (2)0.027 (2)0.027 (2)0.0031 (17)0.0089 (17)0.0089 (18)
O130.027 (2)0.019 (2)0.029 (2)0.0008 (17)0.0092 (17)0.0051 (17)
O300.030 (2)0.027 (2)0.039 (3)0.0064 (19)0.016 (2)0.005 (2)
O330.021 (2)0.022 (2)0.023 (2)0.0009 (16)0.0052 (16)0.0070 (17)
O230.025 (2)0.023 (2)0.030 (2)0.0024 (18)0.0007 (18)0.0122 (19)
O240.024 (2)0.027 (2)0.031 (2)0.0003 (18)0.0025 (18)0.017 (2)
O260.020 (2)0.020 (2)0.022 (2)0.0047 (16)0.0022 (16)0.0048 (16)
O310.033 (2)0.021 (2)0.022 (2)0.0063 (18)0.0070 (17)0.0049 (17)
O340.041 (3)0.039 (3)0.031 (3)0.018 (2)0.005 (2)0.001 (2)
O250.024 (2)0.025 (2)0.025 (2)0.0049 (17)0.0028 (17)0.0050 (18)
O10.023 (2)0.0149 (18)0.029 (2)0.0003 (15)0.0078 (16)0.0059 (16)
O20.030 (2)0.0151 (18)0.0223 (19)0.0013 (16)0.0043 (16)0.0071 (15)
O280.022 (2)0.0152 (19)0.032 (2)0.0001 (16)0.0023 (17)0.0049 (17)
O210.026 (2)0.034 (3)0.030 (2)0.0071 (19)0.0146 (18)0.010 (2)
O190.032 (3)0.021 (2)0.044 (3)0.0022 (19)0.002 (2)0.001 (2)
O270.023 (2)0.027 (2)0.028 (2)0.0045 (17)0.0045 (17)0.0112 (18)
O70.0187 (18)0.0161 (19)0.031 (2)0.0025 (15)0.0068 (16)0.0025 (16)
O50.029 (2)0.0189 (19)0.026 (2)0.0039 (16)0.0041 (16)0.0100 (16)
O40.0230 (19)0.0117 (17)0.030 (2)0.0002 (14)0.0094 (16)0.0043 (15)
O90.026 (2)0.0210 (19)0.027 (2)0.0054 (15)0.0092 (16)0.0115 (16)
O60.0216 (19)0.022 (2)0.026 (2)0.0056 (15)0.0075 (16)0.0097 (16)
O120.026 (2)0.023 (2)0.0238 (19)0.0046 (16)0.0057 (15)0.0119 (16)
O100.0237 (19)0.0149 (18)0.030 (2)0.0049 (15)0.0074 (16)0.0056 (16)
O80.029 (2)0.0202 (19)0.0200 (18)0.0014 (16)0.0032 (15)0.0078 (16)
O110.026 (2)0.0180 (19)0.0226 (19)0.0025 (15)0.0038 (15)0.0063 (16)
O30.0209 (19)0.025 (2)0.025 (2)0.0040 (15)0.0062 (15)0.0132 (17)
O150.020 (2)0.021 (2)0.028 (2)0.0000 (16)0.0031 (17)0.0081 (18)
O180.031 (2)0.016 (2)0.021 (2)0.0025 (17)0.0045 (17)0.0002 (16)
O200.035 (2)0.022 (2)0.029 (2)0.0032 (19)0.0072 (19)0.0041 (18)
O320.038 (3)0.020 (2)0.035 (2)0.0053 (19)0.008 (2)0.0092 (19)
O220.028 (2)0.030 (2)0.044 (3)0.0013 (19)0.010 (2)0.020 (2)
O140.065 (4)0.023 (2)0.034 (3)0.001 (2)0.001 (2)0.016 (2)
Geometric parameters (Å, º) top
Al1—O11.866 (4)Al2—O91.871 (4)
Al1—O21.872 (4)Al2—O101.876 (4)
Al1—O41.886 (4)Al2—O111.877 (4)
Al1—O51.891 (4)Al2—O71.882 (4)
Al1—O31.892 (4)Al2—O81.897 (4)
Al1—O61.894 (4)Al2—O121.897 (4)
O1—Al1—O289.31 (19)O9—Al2—O1091.13 (19)
O1—Al1—O4178.7 (2)O9—Al2—O1189.59 (19)
O2—Al1—O491.97 (19)O10—Al2—O1190.60 (19)
O1—Al1—O588.71 (19)O9—Al2—O791.29 (19)
O2—Al1—O5177.9 (2)O10—Al2—O7177.5 (2)
O4—Al1—O590.00 (19)O11—Al2—O788.98 (18)
O1—Al1—O390.82 (19)O9—Al2—O889.38 (19)
O2—Al1—O389.77 (19)O10—Al2—O890.48 (19)
O4—Al1—O389.03 (18)O11—Al2—O8178.52 (19)
O5—Al1—O389.43 (19)O7—Al2—O889.98 (19)
O1—Al1—O691.73 (19)O9—Al2—O12179.5 (2)
O2—Al1—O689.67 (19)O10—Al2—O1288.70 (19)
O4—Al1—O688.43 (19)O11—Al2—O1290.87 (19)
O5—Al1—O691.22 (19)O7—Al2—O1288.89 (19)
O3—Al1—O6177.4 (2)O8—Al2—O1290.16 (19)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O31—H31A···I30.84 (1)3.25 (6)3.782 (5)124 (6)
O31—H31A···I20.84 (1)2.85 (5)3.535 (5)141 (6)
O17—H17A···I60.84 (1)2.98 (7)3.542 (5)126 (7)
O17—H17A···I4i0.84 (1)3.02 (6)3.640 (5)133 (7)
O20—H20A···O280.84 (1)2.02 (3)2.837 (7)166 (10)
O23—H23B···I60.84 (1)2.86 (8)3.588 (5)146 (12)
O7—H7A···O180.84 (1)1.81 (3)2.624 (6)165 (10)
O18—H18B···I50.84 (1)2.80 (6)3.543 (5)149 (9)
O18—H18B···I3ii0.84 (1)3.19 (10)3.624 (5)115 (8)
O18—H18A···O170.84 (1)2.03 (3)2.840 (8)163 (9)
O33—H33A···I60.84 (1)2.60 (2)3.434 (4)171 (10)
O14—H14B···O300.84 (1)2.23 (6)2.954 (7)144 (8)
O14—H14A···O230.84 (1)2.02 (3)2.833 (7)163 (9)
O22—H22B···O210.84 (1)1.98 (2)2.809 (7)170 (9)
O22—H22A···I2iii0.84 (1)2.88 (5)3.573 (5)141 (6)
O32—H32B···I2iv0.84 (1)2.94 (3)3.752 (5)164 (7)
O32—H32A···O240.84 (1)2.01 (3)2.802 (7)156 (7)
O20—H20B···I1ii0.84 (1)2.88 (3)3.689 (5)161 (7)
O15—H15B···I3ii0.84 (1)2.79 (4)3.540 (5)150 (6)
O15—H15A···I6iii0.84 (1)2.69 (3)3.482 (5)159 (7)
O3—H3B···O26iii0.84 (1)1.90 (3)2.681 (6)155 (7)
O3—H3A···O210.84 (1)1.83 (1)2.671 (6)174 (7)
O11—H11B···O290.84 (1)1.77 (1)2.609 (6)179 (8)
O11—H11A···O23ii0.84 (1)1.85 (2)2.659 (6)162 (7)
O8—H8B···O15v0.84 (1)1.89 (1)2.725 (6)176 (7)
O8—H8A···O27i0.84 (1)1.85 (2)2.686 (6)173 (7)
O10—H10A···O31i0.84 (1)1.88 (2)2.696 (6)164 (8)
O10—H10B···O19ii0.84 (1)1.77 (2)2.599 (6)171 (8)
O12—H12B···O330.84 (1)1.85 (2)2.681 (6)172 (7)
O12—H12A···O15ii0.84 (1)1.88 (2)2.711 (6)171 (7)
O6—H6B···O16vi0.84 (1)1.93 (1)2.762 (6)175 (7)
O6—H6A···O250.84 (1)1.84 (3)2.647 (6)159 (7)
O9—H9B···O22ii0.84 (1)1.85 (2)2.675 (6)169 (7)
O9—H9A···O30ii0.84 (1)1.80 (2)2.617 (6)163 (7)
O4—H4B···O17vii0.84 (1)1.80 (1)2.636 (6)177 (7)
O4—H4A···O16vii0.84 (1)1.92 (2)2.747 (6)167 (7)
O5—H5B···O26viii0.84 (1)1.84 (1)2.678 (6)176 (8)
O5—H5A···O13vi0.84 (1)1.91 (4)2.671 (6)151 (7)
O7—H7B···O33ii0.84 (1)1.88 (2)2.707 (6)165 (7)
O27—H27A···O32v0.84 (1)2.16 (4)2.916 (7)150 (7)
O27—H27A···I5i0.84 (1)3.16 (6)3.699 (5)124 (6)
O27—H27B···I20.84 (1)2.78 (2)3.608 (5)167 (7)
O19—H19B···I1iii0.84 (1)2.98 (6)3.614 (6)134 (7)
O19—H19A···I4ii0.84 (1)2.96 (3)3.765 (6)160 (7)
O21—H21B···O20ix0.84 (1)2.08 (5)2.773 (7)140 (7)
O21—H21A···I4x0.84 (1)3.15 (5)3.814 (5)139 (7)
O21—H21A···I1iii0.84 (1)3.22 (7)3.734 (5)122 (6)
O28—H28B···I1xi0.84 (1)2.79 (4)3.530 (5)147 (6)
O28—H28A···O290.84 (1)2.06 (1)2.893 (6)174 (7)
O2—H2B···O140.84 (1)1.75 (2)2.582 (6)168 (7)
O2—H2A···O28ix0.84 (1)1.84 (2)2.668 (6)170 (7)
O1—H1B···O240.84 (1)1.84 (3)2.627 (6)154 (7)
O1—H1A···O34vi0.84 (1)1.71 (2)2.549 (7)172 (7)
O25—H25B···I4ix0.84 (1)3.19 (7)3.727 (5)124 (7)
O25—H25B···I10.84 (1)2.98 (6)3.655 (5)139 (7)
O25—H25A···I20.84 (1)2.82 (3)3.624 (5)160 (7)
O34—H34B···I2xii0.84 (1)2.85 (5)3.587 (6)147 (8)
O34—H34A···I3ii0.84 (1)2.79 (2)3.612 (6)168 (8)
O31—H31B···I60.84 (1)3.31 (7)3.726 (4)113 (6)
O31—H31B···I10.84 (1)2.94 (5)3.645 (5)142 (6)
O26—H26B···O250.84 (1)2.39 (6)2.941 (6)124 (6)
O26—H26B···I4ix0.84 (1)2.86 (4)3.570 (4)143 (6)
O26—H26A···I5vi0.84 (1)2.56 (1)3.401 (4)173 (7)
O24—H24B···O220.84 (1)2.03 (3)2.818 (7)157 (7)
O24—H24A···I5xiii0.84 (1)2.83 (5)3.554 (5)145 (7)
O23—H23A···O20ix0.84 (1)1.93 (3)2.744 (7)163 (8)
O33—H33B···O310.84 (1)2.45 (7)2.891 (7)114 (6)
O33—H33B···I30.84 (1)2.88 (3)3.665 (4)156 (7)
O30—H30B···O320.84 (1)2.22 (7)2.753 (7)122 (7)
O30—H30A···I30.84 (1)2.88 (3)3.699 (5)164 (7)
O13—H13B···I3ii0.84 (1)2.74 (2)3.562 (5)165 (7)
O13—H13A···O27ii0.84 (1)2.18 (4)2.935 (7)149 (6)
O13—H13A···I5iii0.84 (1)3.27 (6)3.695 (5)114 (5)
O29—H29B···I40.84 (1)2.77 (5)3.490 (4)145 (7)
O29—H29A···O18ii0.84 (1)1.95 (2)2.781 (7)170 (7)
O17—H17B···O13v0.84 (1)1.97 (2)2.805 (7)174 (7)
O16—H16B···I4ii0.84 (1)2.70 (1)3.543 (5)175 (7)
O16—H16A···I50.84 (1)2.90 (5)3.522 (5)133 (6)
O16—H16A···I3ii0.84 (1)3.10 (5)3.728 (5)133 (6)
O31—H31A···I30.84 (1)3.25 (6)3.782 (5)124 (6)
O31—H31A···I20.84 (1)2.85 (5)3.535 (5)141 (6)
O17—H17A···I60.84 (1)2.98 (7)3.542 (5)126 (7)
O17—H17A···I4i0.84 (1)3.02 (6)3.640 (5)133 (7)
O20—H20A···O280.84 (1)2.02 (3)2.837 (7)166 (10)
O23—H23B···I60.84 (1)2.86 (8)3.588 (5)146 (12)
O7—H7A···O180.84 (1)1.81 (3)2.624 (6)165 (10)
O18—H18B···I50.84 (1)2.80 (6)3.543 (5)149 (9)
O18—H18B···I3ii0.84 (1)3.19 (10)3.624 (5)115 (8)
O18—H18A···O170.84 (1)2.03 (3)2.840 (8)163 (9)
O33—H33A···I60.84 (1)2.60 (2)3.434 (4)171 (10)
O14—H14B···O300.84 (1)2.23 (6)2.954 (7)144 (8)
O14—H14A···O230.84 (1)2.02 (3)2.833 (7)163 (9)
O22—H22B···O210.84 (1)1.98 (2)2.809 (7)170 (9)
O22—H22A···I2iii0.84 (1)2.88 (5)3.573 (5)141 (6)
O32—H32B···I2iv0.84 (1)2.94 (3)3.752 (5)164 (7)
O32—H32A···O240.84 (1)2.01 (3)2.802 (7)156 (7)
O20—H20B···I1ii0.84 (1)2.88 (3)3.689 (5)161 (7)
O15—H15B···I3ii0.84 (1)2.79 (4)3.540 (5)150 (6)
O15—H15A···I6iii0.84 (1)2.69 (3)3.482 (5)159 (7)
O3—H3B···O26iii0.84 (1)1.90 (3)2.681 (6)155 (7)
O3—H3A···O210.84 (1)1.83 (1)2.671 (6)174 (7)
O11—H11B···O290.84 (1)1.77 (1)2.609 (6)179 (8)
O11—H11A···O23ii0.84 (1)1.85 (2)2.659 (6)162 (7)
O8—H8B···O15v0.84 (1)1.89 (1)2.725 (6)176 (7)
O8—H8A···O27i0.84 (1)1.85 (2)2.686 (6)173 (7)
O10—H10A···O31i0.84 (1)1.88 (2)2.696 (6)164 (8)
O10—H10B···O19ii0.84 (1)1.77 (2)2.599 (6)171 (8)
O12—H12B···O330.84 (1)1.85 (2)2.681 (6)172 (7)
O12—H12A···O15ii0.84 (1)1.88 (2)2.711 (6)171 (7)
O6—H6B···O16vi0.84 (1)1.93 (1)2.762 (6)175 (7)
O6—H6A···O250.84 (1)1.84 (3)2.647 (6)159 (7)
O9—H9B···O22ii0.84 (1)1.85 (2)2.675 (6)169 (7)
O9—H9A···O30ii0.84 (1)1.80 (2)2.617 (6)163 (7)
O4—H4B···O17vii0.84 (1)1.80 (1)2.636 (6)177 (7)
O4—H4A···O16vii0.84 (1)1.92 (2)2.747 (6)167 (7)
O5—H5B···O26viii0.84 (1)1.84 (1)2.678 (6)176 (8)
O5—H5A···O13vi0.84 (1)1.91 (4)2.671 (6)151 (7)
O7—H7B···O33ii0.84 (1)1.88 (2)2.707 (6)165 (7)
O27—H27A···O32v0.84 (1)2.16 (4)2.916 (7)150 (7)
O27—H27A···I5i0.84 (1)3.16 (6)3.699 (5)124 (6)
O27—H27B···I20.84 (1)2.78 (2)3.608 (5)167 (7)
O19—H19B···I1iii0.84 (1)2.98 (6)3.614 (6)134 (7)
O19—H19A···I4ii0.84 (1)2.96 (3)3.765 (6)160 (7)
O21—H21B···O20ix0.84 (1)2.08 (5)2.773 (7)140 (7)
O21—H21A···I4x0.84 (1)3.15 (5)3.814 (5)139 (7)
O21—H21A···I1iii0.84 (1)3.22 (7)3.734 (5)122 (6)
O28—H28B···I1xi0.84 (1)2.79 (4)3.530 (5)147 (6)
O28—H28A···O290.84 (1)2.06 (1)2.893 (6)174 (7)
O2—H2B···O140.84 (1)1.75 (2)2.582 (6)168 (7)
O2—H2A···O28ix0.84 (1)1.84 (2)2.668 (6)170 (7)
O1—H1B···O240.84 (1)1.84 (3)2.627 (6)154 (7)
O1—H1A···O34vi0.84 (1)1.71 (2)2.549 (7)172 (7)
O25—H25B···I4ix0.84 (1)3.19 (7)3.727 (5)124 (7)
O25—H25B···I10.84 (1)2.98 (6)3.655 (5)139 (7)
O25—H25A···I20.84 (1)2.82 (3)3.624 (5)160 (7)
O34—H34B···I2xii0.84 (1)2.85 (5)3.587 (6)147 (8)
O34—H34A···I3ii0.84 (1)2.79 (2)3.612 (6)168 (8)
O31—H31B···I60.84 (1)3.31 (7)3.726 (4)113 (6)
O31—H31B···I10.84 (1)2.94 (5)3.645 (5)142 (6)
O26—H26B···O250.84 (1)2.39 (6)2.941 (6)124 (6)
O26—H26B···I4ix0.84 (1)2.86 (4)3.570 (4)143 (6)
O26—H26A···I5vi0.84 (1)2.56 (1)3.401 (4)173 (7)
O24—H24B···O220.84 (1)2.03 (3)2.818 (7)157 (7)
O24—H24A···I5xiii0.84 (1)2.83 (5)3.554 (5)145 (7)
O23—H23A···O20ix0.84 (1)1.93 (3)2.744 (7)163 (8)
O33—H33B···O310.84 (1)2.45 (7)2.891 (7)114 (6)
O33—H33B···I30.84 (1)2.88 (3)3.665 (4)156 (7)
O30—H30B···O320.84 (1)2.22 (7)2.753 (7)122 (7)
O30—H30A···I30.84 (1)2.88 (3)3.699 (5)164 (7)
O13—H13B···I3ii0.84 (1)2.74 (2)3.562 (5)165 (7)
O13—H13A···O27ii0.84 (1)2.18 (4)2.935 (7)149 (6)
O13—H13A···I5iii0.84 (1)3.27 (6)3.695 (5)114 (5)
O29—H29B···I40.84 (1)2.77 (5)3.490 (4)145 (7)
O29—H29A···O18ii0.84 (1)1.95 (2)2.781 (7)170 (7)
O17—H17B···O13v0.84 (1)1.97 (2)2.805 (7)174 (7)
O16—H16B···I4ii0.84 (1)2.70 (1)3.543 (5)175 (7)
O16—H16A···I50.84 (1)2.90 (5)3.522 (5)133 (6)
O16—H16A···I3ii0.84 (1)3.10 (5)3.728 (5)133 (6)
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+1, z+1; (iii) x1, y, z; (iv) x+1, y+1, z+2; (v) x+1, y, z; (vi) x, y, z+1; (vii) x+1, y+2, z+1; (viii) x+1, y+2, z+2; (ix) x, y+1, z; (x) x1, y+1, z; (xi) x, y1, z; (xii) x, y, z1; (xiii) x1, y, z+1.
(AlBr3_9H2O_100K) Hexaaquaalumninium tribromide trihydrate top
Crystal data top
[Al(H2O)6]Br3·3H2OF(000) = 832.0
Mr = 428.82Dx = 1.974 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
a = 13.547 (3) ÅCell parameters from 7014 reflections
b = 13.494 (4) Åθ = 2.9–29.0°
c = 7.892 (2) ŵ = 8.47 mm1
V = 1442.6 (7) Å3T = 100 K
Z = 40.02 × 0.01 × 0.01 mm
Data collection top
Stoe IPDS 2T
diffractometer
1330 independent reflections
Radiation source: sealed X-ray tube999 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm-1Rint = 0.056
rotation method scansθmax = 25.0°, θmin = 3.0°
Absorption correction: integration
(Coppens, 1970)
h = 1616
Tmin = 0.035, Tmax = 0.538k = 1616
1330 measured reflectionsl = 99
Refinement top
Refinement on F2Hydrogen site location: difference Fourier map
Least-squares matrix: fullOnly H-atom coordinates refined
R[F2 > 2σ(F2)] = 0.059 w = 1/[σ2(Fo2) + (0.1221P)2 + 4.5641P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.197(Δ/σ)max = 0.851
S = 1.05Δρmax = 1.23 e Å3
2030 reflectionsΔρmin = 2.03 e Å3
97 parametersExtinction correction: SHELXL2012 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
16 restraintsExtinction coefficient: 0.0000 (7)
Crystal data top
[Al(H2O)6]Br3·3H2OV = 1442.6 (7) Å3
Mr = 428.82Z = 4
Orthorhombic, PnmaMo Kα radiation
a = 13.547 (3) ŵ = 8.47 mm1
b = 13.494 (4) ÅT = 100 K
c = 7.892 (2) Å0.02 × 0.01 × 0.01 mm
Data collection top
Stoe IPDS 2T
diffractometer
1330 independent reflections
Absorption correction: integration
(Coppens, 1970)
999 reflections with I > 2σ(I)
Tmin = 0.035, Tmax = 0.538Rint = 0.056
1330 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.05916 restraints
wR(F2) = 0.197Only H-atom coordinates refined
S = 1.05(Δ/σ)max = 0.851
2030 reflectionsΔρmax = 1.23 e Å3
97 parametersΔρmin = 2.03 e Å3
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.39785 (8)0.25000.83123 (13)0.0311 (3)
Br20.66239 (4)0.46591 (7)0.99881 (8)0.0299 (3)
Al10.50000.50000.50000.0233 (6)
O10.8276 (5)0.75000.0187 (10)0.0323 (18)
O20.3898 (3)0.4229 (5)0.5650 (6)0.0280 (11)
H2A0.394 (5)0.383 (5)0.647 (7)0.034*
H2B0.333 (3)0.449 (6)0.558 (11)0.034*
O30.4819 (3)0.5839 (4)0.6890 (6)0.0272 (11)
H3A0.445 (5)0.582 (5)0.775 (7)0.033*
H3B0.505 (6)0.641 (2)0.670 (9)0.033*
O40.5832 (3)0.4173 (4)0.6277 (6)0.0261 (11)
H4A0.606 (6)0.435 (5)0.722 (5)0.031*
H4B0.593 (6)0.3572 (19)0.607 (9)0.031*
O50.4182 (5)0.25000.2373 (10)0.0298 (16)
H5A0.397 (6)0.25000.137 (4)0.036*
H5B0.373 (5)0.25000.310 (8)0.036*
O60.7806 (5)0.75000.6754 (11)0.0330 (16)
H6A0.798 (6)0.701 (5)0.616 (10)0.040*
H1A0.803 (6)0.75000.079 (5)0.040*
H1B0.785 (5)0.75000.096 (8)0.040*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0298 (5)0.0396 (6)0.0239 (5)0.0000.0040 (4)0.000
Br20.0154 (4)0.0528 (5)0.0215 (4)0.0013 (3)0.0010 (2)0.0009 (3)
Al10.0129 (11)0.0387 (17)0.0183 (12)0.0017 (12)0.0005 (9)0.0017 (12)
O10.023 (3)0.046 (5)0.028 (4)0.0000.004 (3)0.000
O20.0128 (19)0.044 (3)0.027 (2)0.001 (2)0.0024 (17)0.007 (2)
O30.0182 (19)0.040 (3)0.023 (2)0.004 (2)0.0046 (17)0.001 (2)
O40.017 (2)0.038 (3)0.023 (2)0.002 (2)0.0028 (16)0.004 (2)
O50.026 (3)0.036 (4)0.027 (3)0.0000.001 (3)0.000
O60.024 (3)0.036 (4)0.039 (4)0.0000.001 (3)0.000
Geometric parameters (Å, º) top
Al1—O4i1.880 (5)Al1—O31.888 (5)
Al1—O41.880 (5)Al1—O2i1.891 (5)
Al1—O3i1.888 (5)Al1—O21.891 (5)
O4i—Al1—O4180.0O3i—Al1—O2i90.8 (2)
O4i—Al1—O3i90.6 (2)O3—Al1—O2i89.2 (2)
O4—Al1—O3i89.4 (2)O4i—Al1—O289.9 (2)
O4i—Al1—O389.4 (2)O4—Al1—O290.1 (2)
O4—Al1—O390.6 (2)O3i—Al1—O289.2 (2)
O3i—Al1—O3180.0O3—Al1—O290.8 (2)
O4i—Al1—O2i90.1 (2)O2i—Al1—O2180.0
O4—Al1—O2i89.9 (2)
Symmetry code: (i) x+1, y+1, z+1.

Experimental details

(AlCl3_15H2O_150K)(AlBr3_15H2O_120K)(AlI3_15H2O_100K)(AlI3_17H2O_150K)
Crystal data
Chemical formula[Al(H2O)6]Cl3·9H2O[Al(H2O)]Br3·9H2O[Al(H2O)6]I3·9H2O[Al(H2O)6]I3·11H2O
Mr403.57536.95677.92713.95
Crystal system, space groupMonoclinic, CcMonoclinic, CcMonoclinic, C2/cTriclinic, P1
Temperature (K)150120100150
a, b, c (Å)18.6568 (19), 6.5415 (4), 18.0351 (18)19.0122 (13), 6.6568 (6), 18.2360 (13)37.010 (3), 6.9011 (3), 18.1054 (16)9.7093 (8), 15.0164 (14), 17.2792 (15)
α, β, γ (°)90, 124.223 (7), 9090, 123.834 (5), 9090, 111.829 (7), 9070.293 (7), 76.888 (7), 87.591 (7)
V3)1820.0 (3)1917.1 (3)4292.7 (6)2308.3 (4)
Z4484
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)0.616.414.464.16
Crystal size (mm)0.59 × 0.37 × 0.160.33 × 0.22 × 0.100.64 × 0.41 × 0.140.56 × 0.31 × 0.13
Data collection
DiffractometerStoe IPDS 2T
diffractometer
Stoe IPDS 2
diffractometer
Stoe IPDS 2T
diffractometer
Stoe IPDS 2T
diffractometer
Absorption correctionIntegration
(Coppens, 1970)
Integration
(Coppens, 1970)
Integration
(Coppens, 1970)
Integration
(Coppens, 1970)
Tmin, Tmax0.761, 0.9080.208, 0.5250.127, 0.5460.230, 0.596
No. of measured, independent and
observed [I > 2σ(I)] reflections
17267, 4973, 4480 10481, 3992, 3320 19548, 4912, 4740 15854, 9574, 8261
Rint0.0500.0820.0540.095
(sin θ/λ)max1)0.6930.6280.6500.628
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.074, 1.01 0.065, 0.197, 1.06 0.021, 0.050, 1.29 0.048, 0.176, 1.12
No. of reflections4973360249129530
No. of parameters292263282592
No. of restraints474773102
H-atom treatmentAll H-atom parameters refinedOnly H-atom coordinates refinedOnly H-atom coordinates refinedOnly H-atom coordinates refined
(Δ/σ)max< 0.001< 0.0010.0030.001
Δρmax, Δρmin (e Å3)0.30, 0.181.81, 1.230.57, 0.782.58, 1.60
Absolute structureClassical Flack (1983) method preferred over Parsons (2003) because s.u. is lowerClassical Flack (1983) method preferred over Parsons (2003) because s.u. is lower??
Absolute structure parameter0.67 (6)0.13 (3)??


(AlBr3_9H2O_100K)
Crystal data
Chemical formula[Al(H2O)6]Br3·3H2O
Mr428.82
Crystal system, space groupOrthorhombic, Pnma
Temperature (K)100
a, b, c (Å)13.547 (3), 13.494 (4), 7.892 (2)
α, β, γ (°)90, 90, 90
V3)1442.6 (7)
Z4
Radiation typeMo Kα
µ (mm1)8.47
Crystal size (mm)0.02 × 0.01 × 0.01
Data collection
DiffractometerStoe IPDS 2T
diffractometer
Absorption correctionIntegration
(Coppens, 1970)
Tmin, Tmax0.035, 0.538
No. of measured, independent and
observed [I > 2σ(I)] reflections
1330, 1330, 999
Rint0.056
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.059, 0.197, 1.05
No. of reflections2030
No. of parameters97
No. of restraints16
H-atom treatmentOnly H-atom coordinates refined
(Δ/σ)max0.851
Δρmax, Δρmin (e Å3)1.23, 2.03
Absolute structure?
Absolute structure parameter?

Computer programs: X-AREA (Stoe & Cie, 2003), X-RED (Stoe & Cie, 2003), SHELXS97 (Sheldrick, 2008), SHELXL2012 (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) for (AlCl3_15H2O_150K) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
O2—H2A···O9xi0.837 (15)1.828 (15)2.663 (3)175 (6)
O2—H2B···O100.837 (14)1.815 (16)2.646 (3)171 (5)
O8—H8B···Cl1v0.841 (14)2.30 (2)3.102 (2)159 (5)
O8—H8A···Cl20.836 (14)2.320 (17)3.147 (2)171 (5)
O4—H4A···O80.833 (14)1.847 (16)2.676 (3)173 (5)
O4—H4B···O120.837 (14)1.78 (2)2.605 (3)166 (6)
O5—H5B···O150.839 (15)1.808 (15)2.646 (3)176 (6)
O5—H5A···O130.835 (14)1.803 (15)2.635 (3)175 (4)
O1—H1A···O9x0.839 (14)1.836 (15)2.671 (3)174 (5)
O3—H3A···O11viii0.840 (14)1.837 (16)2.673 (3)174 (6)
O3—H3B···O7ii0.832 (14)1.854 (15)2.686 (3)178 (5)
O11—H11B···O100.840 (14)2.008 (19)2.822 (4)163 (4)
O7—H7B···Cl2x0.838 (14)2.326 (15)3.164 (2)177 (4)
O10—H10B···Cl1iv0.840 (14)2.37 (2)3.172 (2)159 (5)
O15—H15B···Cl1viii0.840 (14)2.326 (15)3.165 (2)178 (4)
O13—H13B···O140.843 (15)1.942 (15)2.785 (4)177 (5)
O14—H14B···Cl10.837 (15)2.83 (4)3.345 (2)122 (4)
O14—H14B···O11ix0.837 (15)2.12 (3)2.892 (3)153 (4)
O14—H14A···Cl2ix0.836 (14)2.343 (17)3.169 (2)170 (5)
O6—H6A···O8viii0.837 (14)1.836 (15)2.672 (3)177 (4)
O6—H6B···O14viii0.841 (14)1.815 (15)2.656 (3)178 (5)
O13—H13A···Cl2vii0.842 (14)2.93 (5)3.329 (3)111 (4)
O13—H13A···Cl3vi0.842 (14)2.71 (5)3.284 (3)127 (5)
O9—H9A···Cl1v0.841 (14)2.256 (17)3.090 (2)172 (5)
O9—H9B···Cl20.841 (14)2.275 (18)3.108 (2)171 (6)
O10—H10A···Cl20.834 (15)2.86 (5)3.416 (2)126 (5)
O10—H10A···O13iv0.834 (15)2.14 (3)2.897 (3)151 (6)
O11—H11A···Cl3iii0.840 (15)2.79 (3)3.535 (3)149 (5)
O12—H12A···O15ii0.837 (14)2.13 (4)2.826 (3)141 (5)
O12—H12B···Cl3i0.839 (14)2.362 (15)3.200 (2)177 (5)
O1—H1B···Cl30.838 (14)2.154 (16)2.986 (2)171 (4)
O15—H15A···O70.833 (14)2.020 (15)2.850 (3)174 (4)
O7—H7A···Cl30.836 (14)2.47 (3)3.236 (2)153 (4)
Symmetry codes: (i) x1/2, y1/2, z; (ii) x1/2, y+1/2, z1/2; (iii) x, y+1, z; (iv) x, y+1, z1/2; (v) x1/2, y+3/2, z1/2; (vi) x1/2, y+1/2, z; (vii) x, y+1, z+1/2; (viii) x, y1, z; (ix) x, y+2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x+1/2, y+3/2, z+1/2.
Hydrogen-bond geometry (Å, º) for (AlBr3_15H2O_120K) top
D—H···AD—HH···AD···AD—H···A
O5—H5A···O150.839 (14)1.79 (4)2.618 (15)169 (15)
O5—H5B···O130.839 (14)1.83 (6)2.625 (14)159 (16)
O3—H3A···O7i0.840 (14)1.85 (6)2.662 (15)162 (18)
O3—H3B···O11ii0.839 (14)1.87 (4)2.701 (14)168 (15)
O1—H1A···O9iii0.839 (15)1.83 (2)2.664 (12)177 (15)
O1—H1B···Br30.840 (14)2.38 (9)3.130 (9)148 (14)
O2—H2A···O9iv0.840 (14)1.84 (5)2.653 (14)162 (15)
O2—H2B···O100.841 (14)1.83 (5)2.654 (13)164 (16)
O4—H4A···O120.840 (14)1.79 (6)2.599 (15)161 (17)
O4—H4B···O80.839 (14)1.93 (10)2.679 (12)148 (17)
O6—H6A···O14ii0.841 (14)1.81 (5)2.631 (13)164 (17)
O6—H6B···O8ii0.839 (15)1.99 (11)2.700 (14)141 (15)
O9—H9A···Br1v0.841 (14)2.39 (4)3.210 (11)166 (15)
O9—H9B···Br20.841 (15)2.63 (13)3.258 (12)133 (15)
O8—H8A···Br1v0.841 (14)2.47 (9)3.232 (12)151 (16)
O8—H8B···Br20.840 (14)2.46 (6)3.267 (13)162 (17)
O7—H7A···Br30.840 (14)2.75 (17)3.352 (13)130 (19)
O7—H7B···Br2iii0.839 (14)2.53 (8)3.296 (10)152 (14)
O14—H14A···Br2vi0.841 (14)2.48 (3)3.312 (11)170 (15)
O14—H14B···Br10.839 (14)2.82 (13)3.398 (11)127 (13)
O14—H14B···O11vi0.839 (14)2.22 (11)2.916 (16)140 (14)
O13—H13A···Br3vii0.840 (15)2.91 (14)3.468 (12)125 (13)
O13—H13B···O140.840 (14)1.97 (3)2.807 (17)174 (18)
O10—H10A···Br20.840 (15)2.95 (13)3.526 (11)128 (13)
O10—H10A···O13viii0.840 (15)2.14 (8)2.895 (14)150 (14)
O10—H10B···Br1viii0.841 (14)2.48 (5)3.294 (10)162 (14)
O11—H11A···O100.840 (15)2.03 (7)2.828 (17)159 (17)
O11—H11B···Br3ix0.839 (14)2.94 (5)3.757 (11)166 (15)
O12—H12A···Br1i0.840 (15)3.11 (12)3.830 (13)145 (17)
O12—H12A···O15i0.840 (15)2.21 (15)2.837 (17)132 (17)
O12—H12B···Br3x0.839 (14)2.91 (19)3.316 (12)112 (16)
O15—H15B···Br1ii0.841 (14)2.45 (4)3.272 (11)165 (14)
O15—H15A···O70.840 (14)2.01 (4)2.835 (16)169 (16)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+1, z; (iii) x1/2, y+3/2, z1/2; (iv) x1/2, y+1/2, z1/2; (v) x+1/2, y+1/2, z+1/2; (vi) x, y, z1/2; (vii) x+1/2, y1/2, z; (viii) x, y+1, z+1/2; (ix) x, y1, z; (x) x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, º) for (AlI3_15H2O_100K) top
D—H···AD—HH···AD···AD—H···A
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
O2—H2B···O10xi0.837 (10)1.811 (10)2.646 (2)176 (3)
O2—H2A···O7vi0.843 (10)1.880 (11)2.718 (2)172 (3)
O3—H3A···O70.838 (10)1.891 (11)2.726 (2)174 (3)
O3—H3B···O110.839 (10)1.750 (10)2.587 (2)176 (3)
O1—H1B···O150.832 (10)1.850 (11)2.676 (3)172 (3)
O1—H1A···O9xvi0.839 (10)1.846 (11)2.681 (2)174 (3)
O5—H5B···I1xv0.839 (10)2.631 (12)3.4596 (17)169 (3)
O5—H5A···O8xiv0.836 (10)1.820 (12)2.644 (3)169 (3)
O6—H6A···O13x0.837 (10)1.893 (11)2.727 (3)175 (4)
O6—H6B···O14xi0.833 (10)1.892 (12)2.716 (4)170 (3)
O6—H6B···O14Axi0.833 (10)1.687 (15)2.491 (6)161 (3)
O4—H4A···O130.843 (10)1.855 (12)2.691 (3)171 (3)
O4—H4B···O12xi0.834 (10)1.780 (10)2.614 (3)179 (4)
O7—H7A···I1xiii0.837 (10)2.783 (16)3.5668 (19)157 (3)
O7—H7B···I2iii0.834 (10)2.695 (13)3.5103 (19)166 (3)
O10—H10B···O9xii0.838 (10)1.959 (12)2.782 (3)167 (3)
O10—H10A···I1viii0.836 (10)3.06 (3)3.6067 (18)125 (3)
O10—H10A···I2xi0.836 (10)2.95 (2)3.6308 (18)140 (3)
O9—H9A···O10xi0.842 (10)1.950 (11)2.789 (3)175 (3)
O9—H9B···I1i0.832 (10)3.29 (3)3.8162 (18)124 (2)
O9—H9B···I2x0.832 (10)2.92 (2)3.5840 (18)138 (3)
O13—H13B···I3ix0.841 (10)2.716 (14)3.529 (3)163 (3)
O13—H13B···I3Aix0.841 (10)2.738 (15)3.541 (4)160 (3)
O13—H13A···I3viii0.837 (10)2.639 (11)3.470 (3)173 (3)
O13—H13A···I3Aviii0.837 (10)2.651 (13)3.474 (4)169 (3)
O12—H12A···I1vii0.832 (10)2.685 (12)3.5072 (19)170 (3)
O12—H12B···I1i0.827 (10)3.28 (3)3.6691 (19)112 (3)
O12—H12B···I20.827 (10)2.87 (2)3.615 (2)151 (3)
O11—H11A···O12v0.834 (10)2.136 (18)2.917 (3)156 (3)
O11—H11B···I3vi0.832 (10)3.10 (3)3.699 (3)131 (3)
O11—H11B···I3Avi0.832 (10)2.90 (3)3.505 (4)131 (3)
O11—H11B···O150.832 (10)2.48 (3)3.070 (3)128 (3)
O15—H15A···I1v0.831 (10)2.879 (17)3.645 (2)154 (3)
O15—H15A···I2iv0.831 (10)3.24 (3)3.6429 (17)113 (3)
O15—H15B···I2iii0.837 (10)2.744 (14)3.5496 (17)162 (3)
O8—H8A···I3ii0.817 (10)2.797 (11)3.610 (3)173 (2)
O8—H8B···I3i0.817 (10)3.24 (2)3.741 (3)122 (2)
O8—H8B···O140.817 (10)2.089 (19)2.808 (4)147 (3)
O14—H14B···O15iii0.817 (10)2.240 (12)3.048 (4)170 (3)
O8A—H8D···I3Aii0.817 (10)2.582 (11)3.391 (3)170.7 (19)
O14A—H14C···I3Ai0.817 (10)3.07 (3)3.738 (7)140 (3)
O14A—H14D···O8A0.817 (10)2.36 (4)2.976 (6)133 (5)
Symmetry codes: (i) x, y+1, z1/2; (ii) x, y+2, z1/2; (iii) x+3/2, y+1/2, z+1/2; (iv) x+3/2, y1/2, z+1/2; (v) x+3/2, y+1/2, z+1; (vi) x+3/2, y+3/2, z+1; (vii) x, y, z1/2; (viii) x+1, y+1, z+1; (ix) x1, y+1, z1/2; (x) x, y+1, z; (xi) x+1, y, z+1/2; (xii) x1/2, y1/2, z; (xiii) x+3/2, y+1/2, z+3/2; (xiv) x1, y, z; (xv) x1, y, z1; (xvi) x, y1, z.
Hydrogen-bond geometry (Å, º) for (AlI3_17H2O_150K) top
D—H···AD—HH···AD···AD—H···A
O31—H31A···I30.838 (10)3.25 (6)3.782 (5)124 (6)
O31—H31A···I20.838 (10)2.85 (5)3.535 (5)141 (6)
O17—H17A···I60.842 (10)2.98 (7)3.542 (5)126 (7)
O17—H17A···I4i0.842 (10)3.02 (6)3.640 (5)133 (7)
O20—H20A···O280.840 (10)2.02 (3)2.837 (7)166 (10)
O23—H23B···I60.842 (10)2.86 (8)3.588 (5)146 (12)
O7—H7A···O180.840 (10)1.81 (3)2.624 (6)165 (10)
O18—H18B···I50.840 (10)2.80 (6)3.543 (5)149 (9)
O18—H18B···I3ii0.840 (10)3.19 (10)3.624 (5)115 (8)
O18—H18A···O170.841 (10)2.03 (3)2.840 (8)163 (9)
O33—H33A···I60.839 (10)2.601 (19)3.434 (4)171 (10)
O14—H14B···O300.840 (10)2.23 (6)2.954 (7)144 (8)
O14—H14A···O230.841 (10)2.02 (3)2.833 (7)163 (9)
O22—H22B···O210.841 (10)1.98 (2)2.809 (7)170 (9)
O22—H22A···I2iii0.841 (10)2.88 (5)3.573 (5)141 (6)
O32—H32B···I2iv0.840 (10)2.94 (3)3.752 (5)164 (7)
O32—H32A···O240.842 (10)2.01 (3)2.802 (7)156 (7)
O20—H20B···I1ii0.840 (10)2.88 (3)3.689 (5)161 (7)
O15—H15B···I3ii0.839 (10)2.79 (4)3.540 (5)150 (6)
O15—H15A···I6iii0.840 (10)2.69 (3)3.482 (5)159 (7)
O3—H3B···O26iii0.839 (10)1.90 (3)2.681 (6)155 (7)
O3—H3A···O210.840 (10)1.834 (14)2.671 (6)174 (7)
O11—H11B···O290.840 (10)1.768 (12)2.609 (6)179 (8)
O11—H11A···O23ii0.841 (10)1.85 (2)2.659 (6)162 (7)
O8—H8B···O15v0.841 (10)1.885 (13)2.725 (6)176 (7)
O8—H8A···O27i0.842 (10)1.849 (15)2.686 (6)173 (7)
O10—H10A···O31i0.841 (10)1.88 (2)2.696 (6)164 (8)
O10—H10B···O19ii0.841 (10)1.766 (17)2.599 (6)171 (8)
O12—H12B···O330.842 (10)1.845 (15)2.681 (6)172 (7)
O12—H12A···O15ii0.842 (10)1.877 (17)2.711 (6)171 (7)
O6—H6B···O16vi0.839 (10)1.925 (14)2.762 (6)175 (7)
O6—H6A···O250.840 (10)1.84 (3)2.647 (6)159 (7)
O9—H9B···O22ii0.840 (10)1.846 (19)2.675 (6)169 (7)
O9—H9A···O30ii0.841 (10)1.80 (2)2.617 (6)163 (7)
O4—H4B···O17vii0.839 (10)1.797 (13)2.636 (6)177 (7)
O4—H4A···O16vii0.841 (10)1.92 (2)2.747 (6)167 (7)
O5—H5B···O26viii0.841 (10)1.838 (13)2.678 (6)176 (8)
O5—H5A···O13vi0.839 (10)1.91 (4)2.671 (6)151 (7)
O7—H7B···O33ii0.844 (10)1.88 (2)2.707 (6)165 (7)
O27—H27A···O32v0.838 (10)2.16 (4)2.916 (7)150 (7)
O27—H27A···I5i0.838 (10)3.16 (6)3.699 (5)124 (6)
O27—H27B···I20.841 (10)2.783 (19)3.608 (5)167 (7)
O19—H19B···I1iii0.841 (10)2.98 (6)3.614 (6)134 (7)
O19—H19A···I4ii0.842 (10)2.96 (3)3.765 (6)160 (7)
O21—H21B···O20ix0.839 (10)2.08 (5)2.773 (7)140 (7)
O21—H21A···I4x0.838 (10)3.15 (5)3.814 (5)139 (7)
O21—H21A···I1iii0.838 (10)3.22 (7)3.734 (5)122 (6)
O28—H28B···I1xi0.841 (10)2.79 (4)3.530 (5)147 (6)
O28—H28A···O290.839 (10)2.058 (14)2.893 (6)174 (7)
O2—H2B···O140.842 (10)1.75 (2)2.582 (6)168 (7)
O2—H2A···O28ix0.842 (10)1.835 (17)2.668 (6)170 (7)
O1—H1B···O240.840 (10)1.84 (3)2.627 (6)154 (7)
O1—H1A···O34vi0.841 (10)1.713 (16)2.549 (7)172 (7)
O25—H25B···I4ix0.840 (10)3.19 (7)3.727 (5)124 (7)
O25—H25B···I10.840 (10)2.98 (6)3.655 (5)139 (7)
O25—H25A···I20.840 (10)2.82 (3)3.624 (5)160 (7)
O34—H34B···I2xii0.839 (10)2.85 (5)3.587 (6)147 (8)
O34—H34A···I3ii0.839 (10)2.79 (2)3.612 (6)168 (8)
O31—H31B···I60.839 (10)3.31 (7)3.726 (4)113 (6)
O31—H31B···I10.839 (10)2.94 (5)3.645 (5)142 (6)
O26—H26B···O250.840 (10)2.39 (6)2.941 (6)124 (6)
O26—H26B···I4ix0.840 (10)2.86 (4)3.570 (4)143 (6)
O26—H26A···I5vi0.842 (10)2.563 (14)3.401 (4)173 (7)
O24—H24B···O220.839 (10)2.03 (3)2.818 (7)157 (7)
O24—H24A···I5xiii0.840 (10)2.83 (5)3.554 (5)145 (7)
O23—H23A···O20ix0.841 (10)1.93 (3)2.744 (7)163 (8)
O33—H33B···O310.838 (10)2.45 (7)2.891 (7)114 (6)
O33—H33B···I30.838 (10)2.88 (3)3.665 (4)156 (7)
O30—H30B···O320.838 (10)2.22 (7)2.753 (7)122 (7)
O30—H30A···I30.840 (10)2.88 (3)3.699 (5)164 (7)
O13—H13B···I3ii0.840 (10)2.74 (2)3.562 (5)165 (7)
O13—H13A···O27ii0.840 (10)2.18 (4)2.935 (7)149 (6)
O13—H13A···I5iii0.840 (10)3.27 (6)3.695 (5)114 (5)
O29—H29B···I40.840 (10)2.77 (5)3.490 (4)145 (7)
O29—H29A···O18ii0.841 (10)1.949 (18)2.781 (7)170 (7)
O17—H17B···O13v0.842 (10)1.966 (15)2.805 (7)174 (7)
O16—H16B···I4ii0.843 (10)2.702 (13)3.543 (5)175 (7)
O16—H16A···I50.841 (10)2.90 (5)3.522 (5)133 (6)
O16—H16A···I3ii0.841 (10)3.10 (5)3.728 (5)133 (6)
O31—H31A···I30.838 (10)3.25 (6)3.782 (5)124 (6)
O31—H31A···I20.838 (10)2.85 (5)3.535 (5)141 (6)
O17—H17A···I60.842 (10)2.98 (7)3.542 (5)126 (7)
O17—H17A···I4i0.842 (10)3.02 (6)3.640 (5)133 (7)
O20—H20A···O280.840 (10)2.02 (3)2.837 (7)166 (10)
O23—H23B···I60.842 (10)2.86 (8)3.588 (5)146 (12)
O7—H7A···O180.840 (10)1.81 (3)2.624 (6)165 (10)
O18—H18B···I50.840 (10)2.80 (6)3.543 (5)149 (9)
O18—H18B···I3ii0.840 (10)3.19 (10)3.624 (5)115 (8)
O18—H18A···O170.841 (10)2.03 (3)2.840 (8)163 (9)
O33—H33A···I60.839 (10)2.601 (19)3.434 (4)171 (10)
O14—H14B···O300.840 (10)2.23 (6)2.954 (7)144 (8)
O14—H14A···O230.841 (10)2.02 (3)2.833 (7)163 (9)
O22—H22B···O210.841 (10)1.98 (2)2.809 (7)170 (9)
O22—H22A···I2iii0.841 (10)2.88 (5)3.573 (5)141 (6)
O32—H32B···I2iv0.840 (10)2.94 (3)3.752 (5)164 (7)
O32—H32A···O240.842 (10)2.01 (3)2.802 (7)156 (7)
O20—H20B···I1ii0.840 (10)2.88 (3)3.689 (5)161 (7)
O15—H15B···I3ii0.839 (10)2.79 (4)3.540 (5)150 (6)
O15—H15A···I6iii0.840 (10)2.69 (3)3.482 (5)159 (7)
O3—H3B···O26iii0.839 (10)1.90 (3)2.681 (6)155 (7)
O3—H3A···O210.840 (10)1.834 (14)2.671 (6)174 (7)
O11—H11B···O290.840 (10)1.768 (12)2.609 (6)179 (8)
O11—H11A···O23ii0.841 (10)1.85 (2)2.659 (6)162 (7)
O8—H8B···O15v0.841 (10)1.885 (13)2.725 (6)176 (7)
O8—H8A···O27i0.842 (10)1.849 (15)2.686 (6)173 (7)
O10—H10A···O31i0.841 (10)1.88 (2)2.696 (6)164 (8)
O10—H10B···O19ii0.841 (10)1.766 (17)2.599 (6)171 (8)
O12—H12B···O330.842 (10)1.845 (15)2.681 (6)172 (7)
O12—H12A···O15ii0.842 (10)1.877 (17)2.711 (6)171 (7)
O6—H6B···O16vi0.839 (10)1.925 (14)2.762 (6)175 (7)
O6—H6A···O250.840 (10)1.84 (3)2.647 (6)159 (7)
O9—H9B···O22ii0.840 (10)1.846 (19)2.675 (6)169 (7)
O9—H9A···O30ii0.841 (10)1.80 (2)2.617 (6)163 (7)
O4—H4B···O17vii0.839 (10)1.797 (13)2.636 (6)177 (7)
O4—H4A···O16vii0.841 (10)1.92 (2)2.747 (6)167 (7)
O5—H5B···O26viii0.841 (10)1.838 (13)2.678 (6)176 (8)
O5—H5A···O13vi0.839 (10)1.91 (4)2.671 (6)151 (7)
O7—H7B···O33ii0.844 (10)1.88 (2)2.707 (6)165 (7)
O27—H27A···O32v0.838 (10)2.16 (4)2.916 (7)150 (7)
O27—H27A···I5i0.838 (10)3.16 (6)3.699 (5)124 (6)
O27—H27B···I20.841 (10)2.783 (19)3.608 (5)167 (7)
O19—H19B···I1iii0.841 (10)2.98 (6)3.614 (6)134 (7)
O19—H19A···I4ii0.842 (10)2.96 (3)3.765 (6)160 (7)
O21—H21B···O20ix0.839 (10)2.08 (5)2.773 (7)140 (7)
O21—H21A···I4x0.838 (10)3.15 (5)3.814 (5)139 (7)
O21—H21A···I1iii0.838 (10)3.22 (7)3.734 (5)122 (6)
O28—H28B···I1xi0.841 (10)2.79 (4)3.530 (5)147 (6)
O28—H28A···O290.839 (10)2.058 (14)2.893 (6)174 (7)
O2—H2B···O140.842 (10)1.75 (2)2.582 (6)168 (7)
O2—H2A···O28ix0.842 (10)1.835 (17)2.668 (6)170 (7)
O1—H1B···O240.840 (10)1.84 (3)2.627 (6)154 (7)
O1—H1A···O34vi0.841 (10)1.713 (16)2.549 (7)172 (7)
O25—H25B···I4ix0.840 (10)3.19 (7)3.727 (5)124 (7)
O25—H25B···I10.840 (10)2.98 (6)3.655 (5)139 (7)
O25—H25A···I20.840 (10)2.82 (3)3.624 (5)160 (7)
O34—H34B···I2xii0.839 (10)2.85 (5)3.587 (6)147 (8)
O34—H34A···I3ii0.839 (10)2.79 (2)3.612 (6)168 (8)
O31—H31B···I60.839 (10)3.31 (7)3.726 (4)113 (6)
O31—H31B···I10.839 (10)2.94 (5)3.645 (5)142 (6)
O26—H26B···O250.840 (10)2.39 (6)2.941 (6)124 (6)
O26—H26B···I4ix0.840 (10)2.86 (4)3.570 (4)143 (6)
O26—H26A···I5vi0.842 (10)2.563 (14)3.401 (4)173 (7)
O24—H24B···O220.839 (10)2.03 (3)2.818 (7)157 (7)
O24—H24A···I5xiii0.840 (10)2.83 (5)3.554 (5)145 (7)
O23—H23A···O20ix0.841 (10)1.93 (3)2.744 (7)163 (8)
O33—H33B···O310.838 (10)2.45 (7)2.891 (7)114 (6)
O33—H33B···I30.838 (10)2.88 (3)3.665 (4)156 (7)
O30—H30B···O320.838 (10)2.22 (7)2.753 (7)122 (7)
O30—H30A···I30.840 (10)2.88 (3)3.699 (5)164 (7)
O13—H13B···I3ii0.840 (10)2.74 (2)3.562 (5)165 (7)
O13—H13A···O27ii0.840 (10)2.18 (4)2.935 (7)149 (6)
O13—H13A···I5iii0.840 (10)3.27 (6)3.695 (5)114 (5)
O29—H29B···I40.840 (10)2.77 (5)3.490 (4)145 (7)
O29—H29A···O18ii0.841 (10)1.949 (18)2.781 (7)170 (7)
O17—H17B···O13v0.842 (10)1.966 (15)2.805 (7)174 (7)
O16—H16B···I4ii0.843 (10)2.702 (13)3.543 (5)175 (7)
O16—H16A···I50.841 (10)2.90 (5)3.522 (5)133 (6)
O16—H16A···I3ii0.841 (10)3.10 (5)3.728 (5)133 (6)
Symmetry codes: (i) x+2, y+1, z+1; (ii) x+1, y+1, z+1; (iii) x1, y, z; (iv) x+1, y+1, z+2; (v) x+1, y, z; (vi) x, y, z+1; (vii) x+1, y+2, z+1; (viii) x+1, y+2, z+2; (ix) x, y+1, z; (x) x1, y+1, z; (xi) x, y1, z; (xii) x, y, z1; (xiii) x1, y, z+1.
 

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