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The X-ray crystal structure of hexa­iodo­benzene, C6I6, is reported with greatly improved precision after redetermination at 100 K. The compound is isostructural with hexa­chloro­benzene and hexa­bromo­benzene. The mol­ecule lies on an inversion centre.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807002279/bi2147sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807002279/bi2147Isup2.hkl
Contains datablock I

CCDC reference: 636156

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.022
  • wR factor = 0.052
  • Data-to-parameter ratio = 20.8

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound .. ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

Hexaiodobenzene top
Crystal data top
C6I6F(000) = 708
Mr = 833.46Dx = 4.600 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 3336 reflections
a = 8.8100 (12) Åθ = 2.3–26.0°
b = 4.2247 (6) ŵ = 15.44 mm1
c = 16.191 (2) ÅT = 100 K
β = 93.235 (2)°Needle, yellow
V = 601.67 (14) Å30.56 × 0.15 × 0.13 mm
Z = 2
Data collection top
Bruker SMART CCD
diffractometer
1163 independent reflections
Radiation source: fine-focus sealed tube1148 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
φ and ω scansθmax = 26.0°, θmin = 2.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1010
Tmin = 0.057, Tmax = 0.134k = 54
3375 measured reflectionsl = 1919
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)] = 0.022 w = 1/[σ2(Fo2) + (0.023P)2 + 1.6335P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.052(Δ/σ)max = 0.003
S = 1.24Δρmax = 1.05 e Å3
1163 reflectionsΔρmin = 1.27 e Å3
56 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.00171 (15)
Special details top

Experimental. Crystals of C6I6 were grown by sublimation

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
I11.07710 (3)0.10151 (8)0.791666 (17)0.01159 (12)
I20.72574 (3)0.33793 (8)0.860987 (18)0.01262 (12)
I30.65380 (3)0.26673 (8)1.071180 (17)0.01245 (12)
C20.8914 (5)0.1404 (11)0.9454 (3)0.0095 (9)
C30.8622 (5)0.1050 (11)1.0291 (3)0.0090 (9)
C11.0280 (5)0.0364 (12)0.9162 (3)0.0103 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.01087 (18)0.0157 (2)0.00845 (18)0.00001 (12)0.00271 (12)0.00084 (11)
I20.01108 (18)0.0162 (2)0.01062 (18)0.00383 (12)0.00110 (12)0.00204 (12)
I30.00953 (18)0.0173 (2)0.01070 (18)0.00312 (11)0.00235 (13)0.00121 (12)
C20.010 (2)0.009 (2)0.010 (2)0.0007 (18)0.0009 (17)0.0015 (18)
C30.007 (2)0.007 (2)0.012 (2)0.0006 (18)0.0024 (17)0.0023 (18)
C10.011 (2)0.011 (2)0.009 (2)0.0030 (19)0.0018 (17)0.0004 (18)
Geometric parameters (Å, º) top
I1—C12.104 (5)C2—C31.401 (7)
I2—C22.114 (5)C3—C1i1.408 (6)
I3—C32.108 (5)C1—C3i1.408 (6)
C2—C11.389 (7)
C1—C2—C3120.3 (4)C1i—C3—I3120.9 (3)
C1—C2—I2119.0 (3)C2—C1—C3i119.9 (4)
C3—C2—I2120.6 (3)C2—C1—I1120.9 (3)
C2—C3—C1i119.8 (4)C3i—C1—I1119.2 (3)
C2—C3—I3119.2 (3)
Symmetry code: (i) x+2, y, z+2.
 

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