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Volume 68 
Part 12 
Page m1556  
December 2012  

Received 22 November 2012
Accepted 23 November 2012
Online 28 November 2012

Key indicators
Single-crystal X-ray study
T = 120 K
Mean [sigma](C-C) = 0.003 Å
R = 0.033
wR = 0.082
Data-to-parameter ratio = 21.3
Details
Open access

Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron

aDepartment Chemie, Fakultät für Naturwissenschaften, Universität Paderborn, Warburgerstrasse 100, D-33098 Paderborn, Germany
Correspondence e-mail: ulrich.floerke@upb.de

In the title compound, [Fe(C11H20N2)2(CO)3], the Fe atom shows a distorted trigonal-bipyramidal geometry with three carbonyl and two carbene ligands. The latter have a cis arrangement, with a C-Fe-C angle of 90.60 (7)°. The Fe atom lies 0.007 (1) Å above the basal plane defined by two carbonyl and one carbene C atoms. The molecular structure is closely related to that of the isomolecular but not isotypic Ru complex with an identical cis arrangement, so, in general, bond geometries lie in expected ranges. In the crystal, C-H...O hydrogen bonds link the molecules into infinite zigzag chains extending along [010].

Related literature

For structures of related cis complexes, see: Ellul et al. (2008[Ellul, C. E., Saker, O., Mahon, M. F., Apperley, D. C. & Whittlesey, M. K. (2008). Organometallics, 27, 100-108.]). For Co and Ru complexes with a trans configuration, see: van Rendsburg et al. (2007[Rendsburg, H. van, Tooze, R. P., Foster, D. F. & Otto, S. (2007). Inorg. Chem. 46, 1963-1965.]); Chantler et al. (2008[Chantler, V. L., Chatwin, S. L., Jazzar, R. F. R., Mahon, M. F., Saker, O. & Whittlesey, M. K. (2008). Dalton Trans. pp. 2603-2614.]); Ellul et al. (2008[Ellul, C. E., Saker, O., Mahon, M. F., Apperley, D. C. & Whittlesey, M. K. (2008). Organometallics, 27, 100-108.]).

[Scheme 1]

Experimental

Crystal data
  • [Fe(C11H20N2)2(CO)3]

  • Mr = 500.46

  • Orthorhombic, P 21 21 21

  • a = 11.5913 (5) Å

  • b = 12.7572 (5) Å

  • c = 17.7970 (7) Å

  • V = 2631.69 (19) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 0.61 mm-1

  • T = 120 K

  • 0.38 × 0.32 × 0.29 mm

Data collection
  • Bruker SMART CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Sheldrick, 2004[Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.]) Tmin = 0.803, Tmax = 0.844

  • 26635 measured reflections

  • 6362 independent reflections

  • 5983 reflections with I > 2[sigma](I)

  • Rint = 0.035

Refinement
  • R[F2 > 2[sigma](F2)] = 0.033

  • wR(F2) = 0.082

  • S = 1.04

  • 6362 reflections

  • 298 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 0.42 e Å-3

  • [Delta][rho]min = -0.23 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 2789 Friedel pairs

  • Flack parameter: 0.022 (11)

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
C25-H25B...O2i 0.98 2.42 3.154 (3) 131
Symmetry code: (i) [-x+1, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: SMART (Bruker, 2002[Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2002[Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and local programs.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT6867 ).


References

Bruker (2002). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Chantler, V. L., Chatwin, S. L., Jazzar, R. F. R., Mahon, M. F., Saker, O. & Whittlesey, M. K. (2008). Dalton Trans. pp. 2603-2614.  [CSD] [CrossRef]
Ellul, C. E., Saker, O., Mahon, M. F., Apperley, D. C. & Whittlesey, M. K. (2008). Organometallics, 27, 100-108.  [CSD] [CrossRef] [ChemPort]
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Rendsburg, H. van, Tooze, R. P., Foster, D. F. & Otto, S. (2007). Inorg. Chem. 46, 1963-1965.  [ISI] [PubMed]
Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2012). E68, m1556  [ doi:10.1107/S1600536812048179 ]

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