Crystallography Open Database

Information card for entry 7003545

Preview

Coordinates	7003545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 Cl2 Fe N2 O2 P
Calculated formula	C18 H25 Cl2 Fe N2 O2 P
SMILES	[Fe]1(Cl)(Cl)[N]2=C(OCC2(C)C)CP(c2ccccc2)CC2OCC([N]1=2)(C)C
Title of publication	Contrasting bonding modes of a tridentate bis(oxazoline)phosphine ligand in cobalt and iron vs. palladium complexes: unprecedented N,N-coordination for a N,P,N ligand
Authors of publication	Kermagoret, Anthony; Braunstein, Pierre
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	5
Pages of publication	585 - 587
a	12.724 ± 0.0013 Å
b	12.319 ± 0.0015 Å
c	15.525 ± 0.0019 Å
α	90°
β	113.772 ± 0.005°
γ	90°
Cell volume	2227 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179739 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/35.	7003545.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003545.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003545.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003545.cif