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The asymmetric unit of the title compound, [ZnBr2(C10H18N2O2)], contains a fragment of the polymeric chain [(R,R)-1,2-diacet­amido­cyclo­hexane­di­bromo­zinc(II)]n. The Zn atom is coordinated by two bromide anions and two 1,2-diacet­amido­cyclo­hexane (DCH) ligands acting as 1,8-bridging via the O atoms. The complex exhibits a distorted tetrahedral geometry around the Zn atom. The crystal packing is characterized by several van der Waals contacts, these interactions resulting in chains parallel to the b axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014570/dn6082sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014570/dn6082Isup2.hkl
Contains datablock I

CCDC reference: 221620

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.031
  • wR factor = 0.076
  • Data-to-parameter ratio = 15.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:
PLAT_420 Alert C D-H Without Acceptor N10 - H10 ... ? PLAT_712 Alert C ANGLE Unknown or Inconsistent Label .......... ZN1 C11 O11 ZN1 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 29.98 From the CIF: _reflns_number_total 2335 Count of symmetry unique reflns 2338 Completeness (_total/calc) 99.87% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CAMERON (Watkin et al., 1996); software used to prepare material for publication: WinGX (Version 1.63.02; Farrugia, 1999).

catena-Poly[dibromozinc(II)]-µ-(R,R)-1,2-diacetamidocyclohexane] top
Crystal data top
[ZnBr2(C10H18N2O2)]Dx = 1.791 Mg m3
Dm = 1.78 (2) Mg m3
Dm measured by flotation in CCl4 and C2H4Br2
Mr = 423.45Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P43Cell parameters from 25 reflections
Hall symbol: P 4cwθ = 6.5–9.9°
a = 7.496 (2) ŵ = 6.65 mm1
c = 27.941 (5) ÅT = 293 K
V = 1570.0 (7) Å3Parallelepiped, colourless
Z = 40.40 × 0.38 × 0.28 mm
F(000) = 832
Data collection top
Enraf–Nonius CAD-4
diffractometer
1330 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.062
Graphite monochromatorθmax = 30.0°, θmin = 2.7°
ω–2θ scansh = 1010
Absorption correction: multi-scan
(Blessing, 1995)
k = 010
Tmin = 0.086, Tmax = 0.159l = 039
4956 measured reflections3 standard reflections every 1 min
2335 independent reflections intensity decay: 1%
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)] = 0.031H-atom parameters constrained
wR(F2) = 0.076 w = 1/[σ2(Fo2) + (0.0339P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.95(Δ/σ)max < 0.001
2335 reflectionsΔρmax = 0.32 e Å3
155 parametersΔρmin = 0.62 e Å3
1 restraintAbsolute structure: Flack (1983)
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.015 (15)
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
Zn0.46447 (8)0.59027 (7)0.10001 (2)0.04035 (15)
Br10.76449 (8)0.67589 (10)0.10419 (3)0.0628 (2)
Br20.28072 (10)0.64166 (12)0.16672 (3)0.0732 (2)
O20.4092 (6)1.3516 (5)0.07407 (16)0.0531 (11)
C20.3939 (8)1.2039 (7)0.09339 (19)0.0415 (14)
N30.2741 (7)1.0892 (6)0.07562 (17)0.0430 (11)
H30.26970.98370.08760.087 (6)*
C10.5041 (11)1.1457 (9)0.1345 (3)0.0646 (19)
H110.50291.01790.13650.087 (6)*
H120.45631.19510.16350.087 (6)*
H130.62441.18650.13020.087 (6)*
C40.1507 (7)1.1333 (7)0.0370 (2)0.0429 (12)
H40.20921.21740.01520.087 (6)*
C50.0163 (10)1.2213 (10)0.0575 (3)0.0691 (19)
H510.07151.14210.08060.087 (6)*
H520.01621.33070.07380.087 (6)*
C60.1470 (11)1.2622 (12)0.0179 (3)0.084 (3)
H610.25311.31640.03140.087 (6)*
H620.09381.34700.00410.087 (6)*
C70.1980 (11)1.0963 (12)0.0088 (3)0.081 (2)
H710.27911.12700.03460.087 (6)*
H720.25951.01530.01270.087 (6)*
C80.0331 (9)1.0034 (11)0.0295 (3)0.0604 (18)
H810.06870.89250.04470.087 (6)*
H820.02031.07900.05380.087 (6)*
C90.1040 (8)0.9645 (7)0.0093 (2)0.0416 (13)
H90.05330.87730.03160.087 (6)*
N100.2617 (6)0.8851 (6)0.01365 (18)0.0449 (11)
H100.28640.91640.04250.087 (6)*
C120.5190 (9)0.6932 (10)0.0194 (3)0.0638 (18)
H1210.52040.74240.05110.087 (6)*
H1220.50660.56590.02120.087 (6)*
H1230.62860.72220.00340.087 (6)*
C110.3679 (7)0.7683 (7)0.0076 (2)0.0402 (13)
O110.3348 (6)0.7240 (5)0.05029 (16)0.0509 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn0.0461 (3)0.0310 (3)0.0440 (3)0.0021 (3)0.0011 (3)0.0009 (3)
Br10.0494 (3)0.0751 (4)0.0640 (4)0.0129 (3)0.0024 (3)0.0017 (4)
Br20.0617 (4)0.1008 (6)0.0572 (4)0.0182 (4)0.0131 (4)0.0070 (4)
O20.072 (3)0.034 (2)0.054 (3)0.0114 (19)0.001 (2)0.0018 (18)
C20.053 (3)0.028 (2)0.043 (4)0.001 (2)0.006 (3)0.008 (2)
N30.061 (3)0.024 (2)0.044 (3)0.001 (2)0.001 (2)0.0004 (19)
C10.089 (5)0.048 (4)0.056 (4)0.004 (4)0.020 (4)0.008 (3)
C40.047 (3)0.034 (3)0.048 (3)0.004 (2)0.000 (3)0.001 (2)
C50.064 (4)0.071 (5)0.073 (5)0.026 (4)0.010 (4)0.000 (4)
C60.062 (4)0.080 (6)0.109 (7)0.024 (4)0.003 (5)0.009 (5)
C70.060 (5)0.093 (6)0.090 (7)0.002 (4)0.016 (4)0.014 (5)
C80.050 (4)0.063 (4)0.069 (5)0.005 (3)0.018 (3)0.002 (3)
C90.046 (3)0.037 (3)0.042 (3)0.002 (2)0.001 (2)0.005 (2)
N100.053 (3)0.044 (2)0.038 (3)0.005 (2)0.003 (2)0.004 (2)
C120.061 (4)0.068 (4)0.063 (4)0.018 (3)0.010 (3)0.020 (4)
C110.042 (3)0.035 (3)0.044 (3)0.002 (2)0.007 (2)0.008 (2)
O110.059 (3)0.042 (2)0.051 (3)0.0040 (19)0.007 (2)0.0152 (19)
Geometric parameters (Å, º) top
Zn—O111.970 (4)C6—C71.500 (12)
Zn—O2i1.974 (4)C6—H610.9700
Zn—Br12.3416 (11)C6—H620.9700
Zn—Br22.3495 (10)C7—C81.532 (11)
Zn—Znii7.496 (2)C7—H710.9700
O2—C21.237 (7)C7—H720.9700
C2—N31.339 (7)C8—C91.522 (8)
C2—C11.480 (9)C8—H810.9700
N3—C41.460 (7)C8—H820.9700
N3—H30.8600C9—N101.470 (8)
C1—H110.9600C9—H90.9800
C1—H120.9600N10—C111.324 (7)
C1—H130.9600N10—H100.8600
C4—C51.527 (8)C12—C111.472 (8)
C4—C91.524 (8)C12—H1210.9600
C4—H40.9800C12—H1220.9600
C5—C61.509 (11)C12—H1230.9600
C5—H510.9700C11—O111.264 (7)
C5—H520.9700
O11—Zn—O2i95.67 (18)C7—C6—H61109.4
O11—Zn—Br1111.69 (13)C5—C6—H61109.4
O2i—Zn—Br1117.92 (14)C7—C6—H62109.4
O11—Zn—Br2100.76 (14)C5—C6—H62109.4
O2i—Zn—Br2108.47 (14)H61—C6—H62108.0
Br1—Zn—Br2118.59 (4)C6—C7—C8111.0 (7)
O11—Zn—Znii59.41 (13)C6—C7—H71109.4
O2i—Zn—Znii154.99 (13)C8—C7—H71109.4
Br1—Zn—Znii74.09 (2)C6—C7—H72109.4
Br2—Zn—Znii80.56 (3)C8—C7—H72109.4
C2—O2—Znii132.1 (4)H71—C7—H72108.0
O2—C2—N3118.4 (5)C9—C8—C7111.3 (6)
O2—C2—C1123.4 (5)C9—C8—H81109.4
N3—C2—C1118.2 (5)C7—C8—H81109.4
C2—N3—C4123.6 (4)C9—C8—H82109.4
C2—N3—H3118.2C7—C8—H82109.4
C4—N3—H3118.2H81—C8—H82108.0
C2—C1—H11109.5N10—C9—C8108.1 (5)
C2—C1—H12109.5N10—C9—C4111.9 (5)
H11—C1—H12109.5C8—C9—C4111.0 (5)
C2—C1—H13109.5N10—C9—H9108.6
H11—C1—H13109.5C8—C9—H9108.6
H12—C1—H13109.5C4—C9—H9108.6
N3—C4—C5109.8 (5)C11—N10—C9123.8 (5)
N3—C4—C9109.5 (4)C11—N10—H10118.1
C5—C4—C9111.2 (5)C9—N10—H10118.1
N3—C4—H4108.8C11—C12—H121109.5
C5—C4—H4108.8C11—C12—H122109.5
C9—C4—H4108.8H121—C12—H122109.5
C6—C5—C4110.1 (6)C11—C12—H123109.5
C6—C5—H51109.6H121—C12—H123109.5
C4—C5—H51109.6H122—C12—H123109.5
C6—C5—H52109.6O11—C11—N10118.6 (5)
C4—C5—H52109.6O11—C11—C12122.3 (6)
H51—C5—H52108.1N10—C11—C12119.1 (6)
C7—C6—C5111.2 (6)C11—O11—Zn1134.7 (4)
Symmetry codes: (i) x, y1, z; (ii) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N3—H3···O110.862.262.864 (6)127
 

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