Crystallography Open Database

Information card for entry 4068309

Preview

Coordinates	4068309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H75 B2 Br F30 Fe N4 Si2
Calculated formula	C100 H70 B2 F30 Fe N4 Si2
SMILES	[Fe]12([N](=C(c3ccccc3)c3ccccc3)CC[N]1=C(c1ccccc1)c1ccccc1)[N](=C(c1ccccc1)c1ccccc1)CC[N]2=C(c1ccccc1)c1ccccc1.[Si](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C.[Si](C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C
Title of publication	Electron-Deficient Iron Alkyl Complexes Supported by Diimine Ligand (Ph2CN)2C2H4: Evidence for Reversible Ethylene Binding
Authors of publication	Volbeda, Jeroen; Meetsma, Auke; Bouwkamp, Marco W.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	209
a	14.484 ± 0.003 Å
b	18.16 ± 0.004 Å
c	20.298 ± 0.004 Å
α	87.52 ± 0.004°
β	88.489 ± 0.004°
γ	66.821 ± 0.004°
Cell volume	4903.2 ± 1.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1897
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.179
Weighted residual factors for all reflections included in the refinement	0.2098
Goodness-of-fit parameter for all reflections included in the refinement	0.881
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4068309.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4068309.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068309.cif
39642	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068309 via cif-deposit CGI script.	4068309.cif