Crystallography Open Database

Information card for entry 7005866

Preview

Coordinates	7005866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Fe2 N O4 P2 S2
Calculated formula	C34 H31 Fe2 N O4 P2 S2
SMILES	[Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P](N(CC=C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
Title of publication	Models of the iron-only hydrogenase: structural studies of chelating diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)].
Authors of publication	Adam, Fatima I.; Hogarth, Graeme; Richards, Idris; Sanchez, Benjamin E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	24
Pages of publication	2495 - 2498
a	9.8036 ± 0.0006 Å
b	17.9672 ± 0.0012 Å
c	18.4965 ± 0.0012 Å
α	90°
β	100.919 ± 0.001°
γ	90°
Cell volume	3199 ± 0.4 Å³
Cell temperature	423 ± 2 K
Ambient diffraction temperature	423 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179762 (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 7/00/58.	7005866.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005866.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005866.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005866.cif