Crystallography Open Database

Information card for entry 4077180

Preview

Coordinates	4077180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Fe2 Na2 O12
Calculated formula	C24 H32 Fe2 Na2 O12
SMILES	C(#[O])[Fe](C#[O])(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])C#[O].[Na]1([O]2CCCC2)[O]2(CCCC2)[Na]([O]2CCCC2)[O]12CCCC2
Title of publication	Reaction of Fe2(CO)9with Lithium: Preparation and Structures of Compounds with Strong Ion Pairing
Authors of publication	Neumüller, Bernhard; Petz, Wolfgang
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	1
Pages of publication	163
a	9.982 ± 0.001 Å
b	12.998 ± 0.002 Å
c	23.862 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3096 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.131
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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
178660 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/71.	4077180.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077180.cif
54245	2012-04-24	cif/ Adding structures of 4077179, 4077180 via cif-deposit CGI script.	4077180.cif