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In the title compound, [ZnI2(C12H14N)2], the Zn atom is located on a twofold axis and is coordinated in a distorted tetrahedral fashion by two I atoms and, via the N atoms, two aniline mol­ecules. Molecules pack in a layer with the aromatic groups facing each other. A hydrogen-bonding network comprising N—H...I bonds extends parallel to the bc plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680401181X/tk6156sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680401181X/tk6156Isup2.hkl
Contains datablock I

CCDC reference: 242290

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.041
  • wR factor = 0.110
  • Data-to-parameter ratio = 31.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.14 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) I - Zn .. 7.27 su PLAT420_ALERT_2_C D-H Without Acceptor N - H0B ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H2# .. I .. 3.12 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H2# .. I .. 3.32 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction Ltd., 2003); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction Ltd., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2000).

Dianilinediiodozinc(II) top
Crystal data top
[ZnI2(C12H14N2)]F(000) = 944
Mr = 505.42Dx = 2.170 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 963 reflections
a = 25.073 (13) Åθ = 2–32°
b = 5.147 (4) ŵ = 5.56 mm1
c = 13.296 (12) ÅT = 293 K
β = 115.64 (5)°Block, brown
V = 1547 (2) Å30.40 × 0.40 × 0.30 mm
Z = 4
Data collection top
Oxford Excalibur2
diffractometer
2462 independent reflections
Radiation source: fine-focus sealed tube1839 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.074
ω–2θ scansθmax = 31.9°, θmin = 4.6°
Absorption correction: multi-scan
(Blessing, 1995)
h = 3536
Tmin = 0.142, Tmax = 0.189k = 75
6914 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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 0.96 w = 1/[σ2(Fo2) + (0.0596P)2]
where P = (Fo2 + 2Fc2)/3
2462 reflections(Δ/σ)max = 0.002
78 parametersΔρmax = 1.90 e Å3
0 restraintsΔρmin = 1.42 e Å3
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
N0.06049 (16)0.1739 (6)0.2796 (3)0.0429 (7)
H0A0.06680.32340.24100.051*
H0B0.04520.21400.35260.051*
C10.11648 (17)0.0414 (7)0.2478 (3)0.0397 (8)
C30.2164 (2)0.0402 (10)0.1178 (5)0.0638 (12)
H30.24910.00160.05140.077*
C50.1728 (2)0.2916 (9)0.2826 (5)0.0597 (13)
H50.17570.42390.32770.072*
C60.1203 (2)0.1536 (8)0.3159 (4)0.0474 (9)
H60.08810.19200.38300.057*
C40.2196 (2)0.2358 (11)0.1859 (5)0.0661 (14)
H40.25440.33000.16460.079*
C20.1640 (2)0.0995 (9)0.1489 (4)0.0540 (10)
H20.16130.23060.10320.065*
Zn0.00000.04924 (12)0.25000.03925 (17)
I0.056929 (13)0.32383 (5)0.07266 (2)0.04722 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N0.047 (2)0.0360 (15)0.0520 (19)0.0038 (13)0.0279 (17)0.0035 (13)
C10.040 (2)0.0355 (17)0.047 (2)0.0039 (15)0.0215 (17)0.0054 (14)
C30.037 (2)0.068 (3)0.073 (3)0.011 (2)0.010 (2)0.001 (3)
C50.059 (3)0.050 (3)0.082 (4)0.004 (2)0.042 (3)0.007 (2)
C60.047 (2)0.050 (2)0.048 (2)0.0038 (17)0.024 (2)0.0001 (17)
C40.050 (3)0.056 (3)0.095 (4)0.002 (2)0.033 (3)0.009 (3)
C20.052 (3)0.049 (2)0.059 (3)0.008 (2)0.022 (2)0.005 (2)
Zn0.0412 (4)0.0395 (3)0.0416 (3)0.0000.0222 (3)0.000
I0.0572 (2)0.04673 (19)0.03846 (17)0.00193 (11)0.02135 (14)0.00394 (9)
Geometric parameters (Å, º) top
N—C11.450 (5)C5—C41.344 (8)
N—Zn2.071 (3)C5—C61.390 (7)
N—H0A0.9000C5—H50.9300
N—H0B0.9000C6—H60.9300
C1—C21.372 (6)C4—H40.9300
C1—C61.381 (6)C2—H20.9300
C3—C41.379 (8)Zn—Ni2.071 (3)
C3—C21.394 (7)Zn—Ii2.5850 (19)
C3—H30.9300Zn—I2.5850 (19)
C1—N—Zn112.4 (2)C1—C6—C5119.2 (5)
C1—N—H0A109.1C1—C6—H6120.4
Zn—N—H0A109.1C5—C6—H6120.4
C1—N—H0B109.1C5—C4—C3120.6 (5)
Zn—N—H0B109.1C5—C4—H4119.7
H0A—N—H0B107.9C3—C4—H4119.7
C2—C1—C6120.6 (4)C1—C2—C3119.2 (5)
C2—C1—N120.4 (4)C1—C2—H2120.4
C6—C1—N118.9 (4)C3—C2—H2120.4
C4—C3—C2119.8 (5)Ni—Zn—N112.65 (18)
C4—C3—H3120.1Ni—Zn—Ii108.40 (11)
C2—C3—H3120.1N—Zn—Ii106.90 (12)
C4—C5—C6120.6 (5)Ni—Zn—I106.90 (12)
C4—C5—H5119.7N—Zn—I108.40 (11)
C6—C5—H5119.7Ii—Zn—I113.71 (7)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N—H0a···Iii0.902.973.804 (4)154
N—H0b···Iiii0.903.123.936 (5)152
N—H0b···Iiv0.903.323.769 (4)114
Symmetry codes: (ii) x, y1, z; (iii) x, y, z+1/2; (iv) x, y1, z+1/2.
 

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