Crystallography Open Database

Information card for entry 1502739

Preview

Coordinates	1502739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H4 Fe3 O11
Calculated formula	C12 H4 Fe3 O11
SMILES	[C]1(OC)=[Fe]23(C#[O])(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])(C#[O])[Fe]=12(C#[O])(C#[O])(C#[O])[H]3
Title of publication	Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.
Authors of publication	Farrugia, Louis J.; Senn, Hans Martin
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	51
Pages of publication	13418 - 13433
a	7.4672 ± 0.0001 Å
b	16.4731 ± 0.0002 Å
c	13.7414 ± 0.0001 Å
α	90°
β	103.927 ± 0.001°
γ	90°
Cell volume	1640.61 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.036
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502739.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502739.cif
36687	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502739, 1502740 via cif-deposit CGI script.	1502739.cif