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The title mononuclear complex, [Zn(I)2(C6H7NO)2], lies on a special position of site symmetry 2. The Zn atom is coordinated by two I and two O atoms in a tetra­hedral geometry. There is a π–π stacking inter­action of the 4-methyl­pyridine N-oxide units.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501072X/ng6123sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680501072X/ng6123Isup2.hkl
Contains datablock I

CCDC reference: 261541

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.008 Å
  • R factor = 0.030
  • wR factor = 0.075
  • Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) I1 - Zn1 .. 6.61 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.

Diiodidobis(4-methylpyridine N-oxide-?O)zinc(II) top
Crystal data top
[Zn(I)2(C6H7NO)2]F(000) = 1008
Mr = 537.42Dx = 2.052 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 1828 reflections
a = 19.385 (5) Åθ = 2.6–26.0°
b = 7.5134 (19) ŵ = 4.96 mm1
c = 14.859 (4) ÅT = 293 K
β = 126.487 (3)°Prism, colourless
V = 1739.9 (8) Å30.21 × 0.12 × 0.09 mm
Z = 4
Data collection top
Bruker SMART area-detector
diffractometer
1597 independent reflections
Radiation source: fine-focus sealed tube1371 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 25.5°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2320
Tmin = 0.406, Tmax = 0.637k = 98
4279 measured reflectionsl = 1717
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)] = 0.030Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.075H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.037P)2]
where P = (Fo2 + 2Fc2)/3
1597 reflections(Δ/σ)max = 0.001
88 parametersΔρmax = 0.59 e Å3
0 restraintsΔρmin = 0.49 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn10.50000.07038 (9)0.75000.0502 (2)
N10.4751 (2)0.2916 (4)0.5765 (3)0.0526 (8)
C10.4079 (3)0.3817 (6)0.5543 (5)0.0653 (13)
H10.40250.40630.61120.078*
C20.3469 (3)0.4381 (6)0.4481 (5)0.0690 (13)
H20.29990.50120.43330.083*
C30.3530 (3)0.4039 (6)0.3614 (4)0.0617 (12)
C40.2878 (4)0.4701 (8)0.2442 (5)0.1016 (19)
H4A0.30540.58390.23510.152*
H4B0.23310.48140.23080.152*
H4C0.28320.38710.19170.152*
C50.4247 (3)0.3109 (6)0.3897 (4)0.0626 (12)
H50.43240.28590.33490.075*
C60.4845 (3)0.2552 (5)0.4968 (4)0.0556 (11)
H60.53220.19150.51430.067*
O10.53714 (19)0.2360 (4)0.6817 (3)0.0680 (9)
I10.368720 (18)0.09837 (4)0.59359 (3)0.06272 (15)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0462 (4)0.0652 (4)0.0380 (4)0.0000.0244 (3)0.000
N10.052 (2)0.060 (2)0.047 (2)0.0055 (18)0.0300 (18)0.0034 (18)
C10.068 (3)0.079 (3)0.063 (3)0.005 (3)0.047 (3)0.000 (3)
C20.057 (3)0.074 (3)0.080 (4)0.017 (2)0.043 (3)0.005 (3)
C30.060 (3)0.060 (3)0.053 (3)0.000 (2)0.027 (2)0.003 (2)
C40.086 (4)0.103 (4)0.071 (4)0.018 (4)0.022 (3)0.017 (4)
C50.072 (3)0.071 (3)0.051 (3)0.005 (3)0.040 (3)0.004 (2)
C60.057 (3)0.061 (3)0.056 (3)0.011 (2)0.038 (2)0.007 (2)
O10.0528 (18)0.093 (2)0.0476 (18)0.0099 (17)0.0241 (15)0.0148 (17)
I10.0448 (2)0.0832 (3)0.0528 (2)0.00856 (14)0.02497 (17)0.01277 (15)
Geometric parameters (Å, º) top
Zn1—O11.992 (3)C2—H20.9300
Zn1—O1i1.992 (3)C3—C51.379 (7)
Zn1—I12.5399 (6)C3—C41.503 (8)
Zn1—I1i2.5399 (6)C4—H4A0.9600
N1—C11.324 (6)C4—H4B0.9600
N1—C61.329 (5)C4—H4C0.9600
N1—O11.353 (4)C5—C61.363 (6)
C1—C21.360 (7)C5—H50.9300
C1—H10.9300C6—H60.9300
C2—C31.387 (7)
O1—Zn1—O1i102.7 (2)C5—C3—C4121.4 (5)
O1—Zn1—I1108.34 (9)C2—C3—C4122.5 (5)
O1i—Zn1—I1108.00 (9)C3—C4—H4A109.5
O1—Zn1—I1i108.00 (9)C3—C4—H4B109.5
O1i—Zn1—I1i108.34 (9)H4A—C4—H4B109.5
I1—Zn1—I1i120.11 (3)C3—C4—H4C109.5
C1—N1—C6121.3 (4)H4A—C4—H4C109.5
C1—N1—O1120.8 (4)H4B—C4—H4C109.5
C6—N1—O1117.8 (4)C6—C5—C3121.0 (4)
N1—C1—C2119.8 (5)C6—C5—H5119.5
N1—C1—H1120.1C3—C5—H5119.5
C2—C1—H1120.1N1—C6—C5120.3 (4)
C1—C2—C3121.6 (5)N1—C6—H6119.8
C1—C2—H2119.2C5—C6—H6119.8
C3—C2—H2119.2N1—O1—Zn1116.1 (2)
C5—C3—C2116.0 (5)
C6—N1—C1—C20.2 (7)O1—N1—C6—C5178.8 (4)
O1—N1—C1—C2179.2 (4)C3—C5—C6—N10.8 (7)
N1—C1—C2—C30.1 (8)C1—N1—O1—Zn160.5 (4)
C1—C2—C3—C50.5 (7)C6—N1—O1—Zn1120.5 (3)
C1—C2—C3—C4177.9 (5)O1i—Zn1—O1—N187.2 (3)
C2—C3—C5—C60.9 (7)I1—Zn1—O1—N126.9 (3)
C4—C3—C5—C6178.4 (5)I1i—Zn1—O1—N1158.5 (2)
C1—N1—C6—C50.2 (7)
Symmetry code: (i) x+1, y, z+3/2.
 

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