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In the title compound, [Zn(C2H3N)2I2] each Zn atom is coordinated by two symmetry-related I atoms and two symmetry-related acetonitrile ligands within a distorted tetra­hedron to form a discrete complex. All non-H atoms are located in special positions, that for Zn having m2m symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806017600/bt2080sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806017600/bt2080Isup2.hkl
Contains datablock I

CCDC reference: 610717

Key indicators

  • Single-crystal X-ray study
  • T = 220 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.032
  • wR factor = 0.088
  • Data-to-parameter ratio = 23.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.20 Ratio
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 0 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: IPDS (Stoe, 1998); cell refinement: IPDS; data reduction: IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: CIFTAB in SHELXTL (Bruker, 1998).

Diiodobis(acetonitrile-N)zinc(II) top
Crystal data top
[Zn(C2H3N)2I2]F(000) = 720
Mr = 401.28Dx = 2.557 Mg m3
Orthorhombic, CmcmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2c 2Cell parameters from 5962 reflections
a = 8.7049 (7) Åθ = 3–25°
b = 11.3913 (11) ŵ = 8.22 mm1
c = 10.5121 (11) ÅT = 220 K
V = 1042.38 (17) Å3Plate, colourless
Z = 40.15 × 0.10 × 0.04 mm
Data collection top
STOE IPDS-1
diffractometer
704 independent reflections
Radiation source: fine-focus sealed tube628 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.065
φ scansθmax = 28.0°, θmin = 3.0°
Absorption correction: numerical
X-SHAPE (Stoe, 1998)
h = 1111
Tmin = 0.381, Tmax = 0.725k = 1414
4886 measured reflectionsl = 1313
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032H-atom parameters constrained
wR(F2) = 0.088 w = 1/[σ2(Fo2) + (0.059P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.06(Δ/σ)max = 0.001
704 reflectionsΔρmax = 1.86 e Å3
30 parametersΔρmin = 1.06 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0041 (5)
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.

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
Zn10.00000.46469 (7)0.25000.0261 (3)
I10.25249 (4)0.57497 (4)0.25000.0389 (2)
N10.00000.3449 (4)0.3950 (4)0.0356 (11)
C10.00000.2733 (5)0.4677 (5)0.0337 (11)
C20.00000.1787 (5)0.5595 (6)0.0500 (19)
H2A0.00000.20640.64580.060*
H2B0.08990.13190.53950.075*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0299 (5)0.0208 (4)0.0275 (4)0.0000.0000.000
I10.0282 (3)0.0394 (3)0.0490 (3)0.00608 (13)0.0000.000
N10.042 (3)0.030 (2)0.035 (2)0.0000.0000.0034 (18)
C10.047 (3)0.025 (2)0.029 (2)0.0000.0000.004 (2)
C20.082 (6)0.033 (3)0.035 (3)0.0000.0000.008 (2)
Geometric parameters (Å, º) top
Zn1—N1i2.046 (5)N1—C11.118 (8)
Zn1—N12.046 (5)C1—C21.446 (7)
Zn1—I1ii2.5316 (5)C2—H2A0.9600
Zn1—I12.5316 (5)C2—H2B0.9700
N1i—Zn1—N196.3 (3)C1—N1—Zn1175.0 (4)
N1i—Zn1—I1ii109.33 (5)N1—C1—C2178.7 (6)
N1—Zn1—I1ii109.33 (5)C1—C2—H2A112.7
N1i—Zn1—I1109.33 (5)C1—C2—H2B105.3
N1—Zn1—I1109.33 (5)H2A—C2—H2B112.7
I1ii—Zn1—I1120.50 (3)
Symmetry codes: (i) x, y, z+1/2; (ii) x, y, z+1/2.
 

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