Crystallography Open Database

Information card for entry 7112922

Preview

Coordinates	7112922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 Cl2 Fe2 N O4 P2 S2
Calculated formula	C37 H29 Cl2 Fe2 N O4 P2 S2
SMILES	C1N(C[P](c2ccccc2)(c2ccccc2)[Fe]23(C#[O])([P]1(c1ccccc1)c1ccccc1)[S]1c4c(c(ccc4Cl)Cl)[S]2[Fe]31(C#[O])(C#[O])C#[O])C
Title of publication	Directing protonation in [FeFe] hydrogenase active site models by modifications in their second coordination sphere.
Authors of publication	Ezzaher, Salah; Gogoll, Adolf; Bruhn, Clemens; Ott, Sascha
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	31
Pages of publication	5775 - 5777
a	15.8131 ± 0.0009 Å
b	25.2997 ± 0.0013 Å
c	18.4815 ± 0.0009 Å
α	90°
β	92.763 ± 0.004°
γ	90°
Cell volume	7385.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.1291
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	0.851
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112922.cif
112163	2014-04-30	cif/ Adding structures of 7112922 via cif-deposit CGI script.	7112922.cif