Crystallography Open Database

Information card for entry 4106184

Preview

Coordinates	4106184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H49 B F24 Fe2 N O4 P2 S2
Calculated formula	C79 H49 B F24 Fe2 N O4 P2 S2
Title of publication	Mild Redox Complementation Enables H2 Activation by [FeFe]-Hydrogenase Models
Authors of publication	James M. Camara; Thomas B. Rauchfuss
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8098 - 8101
a	13.7224 ± 0.0006 Å
b	17.4566 ± 0.0008 Å
c	20.4323 ± 0.0009 Å
α	112.125 ± 0.002°
β	103.554 ± 0.002°
γ	96.384 ± 0.003°
Cell volume	4298.3 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178807 (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 4/10/61.	4106184.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106184.cif
52975	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106184 via cif-deposit CGI script.	4106184.cif