Crystallography Open Database

Information card for entry 4069785

Preview

Coordinates	4069785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Fe0.5 N2.5
Calculated formula	C12 H15.9 Fe0.5 N2.592
Title of publication	Indirectly Connected Bis(N-Heterocyclic Carbene) Bimetallic Complexes: Dependence of Metal−Metal Electronic Coupling on Linker Geometry
Authors of publication	Tennyson, Andrew G.; Khramov, Dimitri M.; Varnado, C. Daniel; Creswell, Philip T.; Kamplain, Justin W.; Lynch, Vincent M.; Bielawski, Christopher W.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5142
a	10.687 ± 0.0005 Å
b	10.6915 ± 0.0007 Å
c	11.1718 ± 0.0009 Å
α	74.334 ± 0.002°
β	75.568 ± 0.002°
γ	68.082 ± 0.002°
Cell volume	1124.38 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4069785.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069785.cif
40442	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069785, 4069786 via cif-deposit CGI script.	4069785.cif