Crystallography Open Database

Information card for entry 4072970

Preview

Coordinates	4072970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Fe2 N3 O5.25 S2
Calculated formula	C17 H23 Fe2 N3 O5.25 S2
Title of publication	N-Heterocyclic Carbene Ligands in Nonsymmetric Diiron Models of Hydrogenase Active Sites
Authors of publication	Morvan, Didier; Capon, Jean-François; Gloaguen, Frédéric; Le Goff, Alan; Marchivie, Mathieu; Michaud, François; Schollhammer, Philippe; Talarmin, Jean; Yaouanc, Jean-Jacques; Pichon, Roger; Kervarec, Nelly
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	8
Pages of publication	2042
a	8.4095 ± 0.0005 Å
b	11.8025 ± 0.0008 Å
c	12.8638 ± 0.001 Å
α	114.724 ± 0.007°
β	92.134 ± 0.005°
γ	96.054 ± 0.005°
Cell volume	1148.58 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178618 (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 4/07/29.	4072970.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072970.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072970.cif
46089	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072970 via cif-deposit CGI script.	4072970.cif