Crystallography Open Database

Information card for entry 4109491

Preview

Coordinates	4109491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 F6 Fe2 N2 O4 P2 S2
Calculated formula	C31 H33 F6 Fe2 N2 O4 P2 S2
SMILES	[Fe]123([Fe]4([S]1CCC[S]24)(C3=O)(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([P](C)(C)C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
Title of publication	A Mixed-Valent, Fe(II)Fe(I), Diiron Complex Reproduces the Unique Rotated State of the [FeFe]Hydrogenase Active Site
Authors of publication	Tianbiao Liu; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7008 - 7009
a	14.064 ± 0.008 Å
b	12.023 ± 0.007 Å
c	22.618 ± 0.013 Å
α	90°
β	103.136 ± 0.009°
γ	90°
Cell volume	3724 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.0675
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109491.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109491.cif
58265	2012-05-25	cif/ Adding structures of 4109491 via cif-deposit CGI script.	4109491.cif