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InAlCl4 crystallizes in the baryte (BaSO4) structure type. The structure is characterized by AlCl4 tetra­hedra and isolated InI cations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805025067/mg6045sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805025067/mg6045Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](l-Al) = 0.003 Å
  • R factor = 0.051
  • wR factor = 0.174
  • Data-to-parameter ratio = 38.7

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for Al
Author Response: aluminium is coordinated by a tetrahedron of iodine anions compared to them is it considerably more confined in space

1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1996); software used to prepare material for publication: SHELXL97.

indium(I) tetrachloroaluminate top
Crystal data top
InAlCl4Dx = 2.636 Mg m3
Mr = 283.60Melting point: not measured K
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 4273 reflections
a = 10.937 (2) Åθ = 2.8–28.3°
b = 7.0519 (12) ŵ = 4.80 mm1
c = 9.2671 (19) ÅT = 298 K
V = 714.7 (2) Å3Irregular, pale yellow
Z = 40.3 × 0.2 × 0.1 mm
F(000) = 520
Data collection top
Stoe IPDS-II
diffractometer
1353 independent reflections
Radiation source: fine-focus sealed tube720 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
φ scansθmax = 32.2°, θmin = 2.9°
Absorption correction: numerical
[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]
h = 1616
Tmin = 0.353, Tmax = 0.609k = 810
22140 measured reflectionsl = 1313
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.051 w = 1/[σ2(Fo2) + (0.0685P)2 + 0.8739P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.174(Δ/σ)max < 0.001
S = 1.09Δρmax = 1.01 e Å3
1353 reflectionsΔρmin = 0.95 e Å3
35 parametersExtinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.017 (2)
Special details top

Experimental. A suitable single-crystal was carefully selected under a polarizing microscope and mounted in a glass capillary. The scattering intensities were collected with an imaging plate diffractometer (Stoe IPDS-II) equipped with a fine focus sealed tube X-ray source (Mo Kα, λ = 0.71073 Å) operating at 50 kV and 30 mA. Intensity data were collected at 298 K by φ scans in 180 frames (0 < φ < 200° exposure time of 6 min) in the 2Θ range 2.86 - 64.80 °·Structure solution and refinement were carried out using the program SHELXL97 (Sheldrick, 1997). A numerical absorption correction (X-RED (Stoe & Cie, 2001) was applied after optimization of the crystal shape (X-SHAPE (Stoe & Cie, 1999)). The final difference maps were free of any chemically significant features. The refinement was based on F2 for ALL reflections.

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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
In0.31448 (8)0.25000.68576 (12)0.1199 (6)
Cl10.7228 (3)0.75000.9474 (3)0.0952 (9)
Al0.56727 (19)0.75000.8111 (2)0.0477 (5)
Cl20.57498 (15)0.9936 (2)0.67625 (16)0.0780 (5)
Cl30.4017 (3)0.75000.9276 (4)0.1233 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
In0.0668 (5)0.1646 (11)0.1284 (10)0.0000.0027 (4)0.000
Cl10.0991 (18)0.1020 (18)0.0847 (16)0.0000.0494 (14)0.000
Al0.0510 (10)0.0473 (10)0.0449 (9)0.0000.0017 (8)0.000
Cl20.0799 (10)0.0670 (8)0.0872 (10)0.0059 (7)0.0122 (7)0.0294 (7)
Cl30.097 (2)0.155 (3)0.118 (2)0.0000.0568 (18)0.000
Geometric parameters (Å, º) top
Al—Cl12.119 (3)Al—Cl22.1256 (17)
Al—Cl2i2.1256 (17)Al—Cl32.108 (3)
Cl3—Al—Cl1112.59 (16)Cl3—Al—Cl2109.58 (10)
Cl3—Al—Cl2i109.58 (10)Cl1—Al—Cl2108.58 (9)
Cl1—Al—Cl2i108.58 (9)Cl2i—Al—Cl2107.81 (12)
Symmetry code: (i) x, y+3/2, z.
 

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