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Although diisopropyl­zinc has attracted considerable inter­est as a useful organometallic reagent over the past ten years, diisopropyl­zinc complexes are still absent in the present version of the Cambridge Structural Database. In the title compound, a tmeda (tmeda is N,N,N',N'-tetra­methyl­ethylene­diamine) adduct, [Zn(C3H7)2(C6H16N2)], the ZnII atom, which lies on a crystallographic twofold rotation axis, is in a distorted tetra­hedral geometry. The mol­ecules are held together by dispersion forces, without any contacts within the sum of the van der Waals radii.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052068/ci2220sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052068/ci2220Isup2.hkl
Contains datablock I

CCDC reference: 633644

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.024
  • wR factor = 0.065
  • Data-to-parameter ratio = 20.2

checkCIF/PLATON results

No syntax errors found



Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 26.99 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 1477 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1656 Completeness (_total/calc) 89.19% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.89 PLAT028_ALERT_3_B _diffrn_measured_fraction_theta_max Low ....... 0.89
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 3 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: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

Diisopropyl(N,N,N',N'-tetramethylethylenediamine)zinc(II) top
Crystal data top
[Zn(C3H7)2(C6H16N2)]F(000) = 584
Mr = 267.75Dx = 1.175 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 5464 reflections
a = 14.370 (4) Åθ = 5.0–27.0°
b = 8.5935 (16) ŵ = 1.60 mm1
c = 12.684 (3) ÅT = 293 K
β = 104.928 (8)°Needle, colourless
V = 1513.4 (6) Å30.2 × 0.08 × 0.08 mm
Z = 4
Data collection top
Rigaku R-AXIS IIC image-plate system
diffractometer
1477 independent reflections
Radiation source: rotating-anode X-ray tube, Rigaku RU-H3R1407 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 105 pixels mm-1θmax = 27.0°, θmin = 5.0°
φ scansh = 1817
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
k = 1010
Tmin = 0.724, Tmax = 0.883l = 1615
5464 measured reflections
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)] = 0.024Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.065H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0453P)2 + 0.2577P]
where P = (Fo2 + 2Fc2)/3
1477 reflections(Δ/σ)max = 0.001
73 parametersΔρmax = 0.71 e Å3
0 restraintsΔρmin = 0.52 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
C10.11058 (11)0.29879 (19)0.43429 (13)0.0226 (3)
H1A0.16370.22990.43700.034*
H1B0.11650.34310.50520.034*
H1C0.11080.38040.38270.034*
C20.01558 (10)0.20726 (16)0.39899 (10)0.0149 (3)
H20.01680.12420.45230.018*
C30.06841 (11)0.31554 (18)0.39951 (12)0.0210 (3)
H3A0.12720.25690.38350.031*
H3B0.07250.39500.34530.031*
H3C0.05830.36290.47010.031*
C40.04513 (11)0.22989 (17)0.27070 (13)0.0202 (3)
H4A0.08150.32420.24670.024*
H4B0.02690.22940.34980.024*
C50.15901 (12)0.11498 (17)0.11480 (13)0.0213 (3)
H5A0.11390.11790.07060.032*
H5B0.20310.03020.09180.032*
H5C0.19420.21110.10690.032*
C60.17632 (11)0.0722 (2)0.29621 (13)0.0217 (3)
H6A0.14250.05520.37110.033*
H6B0.21550.16380.29080.033*
H6C0.21650.01600.26960.033*
N10.10647 (9)0.09313 (13)0.23053 (10)0.0151 (3)
Zn10.00000.10820 (2)0.25000.01190 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0196 (7)0.0262 (8)0.0209 (7)0.0057 (6)0.0030 (6)0.0067 (6)
C20.0143 (6)0.0211 (7)0.0086 (6)0.0023 (5)0.0020 (5)0.0007 (5)
C30.0217 (7)0.0226 (7)0.0189 (7)0.0049 (6)0.0055 (6)0.0002 (5)
C40.0211 (8)0.0179 (7)0.0206 (7)0.0021 (5)0.0033 (6)0.0026 (5)
C50.0182 (8)0.0300 (8)0.0129 (7)0.0074 (5)0.0007 (6)0.0021 (5)
C60.0160 (7)0.0331 (8)0.0171 (7)0.0052 (6)0.0062 (6)0.0019 (6)
N10.0121 (6)0.0208 (6)0.0113 (6)0.0023 (4)0.0010 (5)0.0001 (4)
Zn10.01033 (15)0.01612 (15)0.00858 (14)0.0000.00121 (9)0.000
Geometric parameters (Å, º) top
C1—C21.5387 (19)C4—H4B0.97
C1—H1A0.96C5—N11.4796 (19)
C1—H1B0.96C5—H5A0.96
C1—H1C0.96C5—H5B0.96
C2—C31.525 (2)C5—H5C0.96
C2—Zn12.0318 (14)C6—N11.471 (2)
C2—H20.98C6—H6A0.96
C3—H3A0.96C6—H6B0.96
C3—H3B0.96C6—H6C0.96
C3—H3C0.96N1—Zn12.2804 (13)
C4—N11.4786 (19)Zn1—C2i2.0318 (14)
C4—C4i1.519 (3)Zn1—N1i2.2804 (13)
C4—H4A0.97
C2—C1—H1A109.5N1—C5—H5A109.5
C2—C1—H1B109.5N1—C5—H5B109.5
H1A—C1—H1B109.5H5A—C5—H5B109.5
C2—C1—H1C109.5N1—C5—H5C109.5
H1A—C1—H1C109.5H5A—C5—H5C109.5
H1B—C1—H1C109.5H5B—C5—H5C109.5
C3—C2—C1109.30 (12)N1—C6—H6A109.5
C3—C2—Zn1111.22 (9)N1—C6—H6B109.5
C1—C2—Zn1111.21 (9)H6A—C6—H6B109.5
C3—C2—H2108.3N1—C6—H6C109.5
C1—C2—H2108.3H6A—C6—H6C109.5
Zn1—C2—H2108.3H6B—C6—H6C109.5
C2—C3—H3A109.5C6—N1—C4109.58 (12)
C2—C3—H3B109.5C6—N1—C5109.21 (12)
H3A—C3—H3B109.5C4—N1—C5110.33 (12)
C2—C3—H3C109.5C6—N1—Zn1112.49 (9)
H3A—C3—H3C109.5C4—N1—Zn1104.00 (9)
H3B—C3—H3C109.5C5—N1—Zn1111.12 (9)
N1—C4—C4i111.54 (11)C2—Zn1—C2i130.46 (8)
N1—C4—H4A109.3C2—Zn1—N1109.19 (5)
C4i—C4—H4A109.3C2i—Zn1—N1107.88 (5)
N1—C4—H4B109.3C2—Zn1—N1i107.88 (5)
C4i—C4—H4B109.3C2i—Zn1—N1i109.19 (5)
H4A—C4—H4B108.0N1—Zn1—N1i81.31 (7)
Symmetry code: (i) x, y, z+1/2.
 

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