Crystallography Open Database

Information card for entry 4117880

Preview

Coordinates	4117880.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	car02b
Chemical name	car02b
Formula	C568 H912 Fe16 N104 O8 S16
Calculated formula	C568 H912 Fe16 N104 O8 S16
Title of publication	Protonation and Concerted Proton-Electron Transfer Reactivity of a Bis-Benzimidazolate Ligated [2Fe-2S] Model for Rieske Clusters
Authors of publication	Caroline T. Saouma; Werner Kaminsky; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7293 - 7296
a	27.303 ± 0.009 Å
b	34.268 ± 0.009 Å
c	18.17 ± 0.005 Å
α	90°
β	98.32 ± 0.015°
γ	90°
Cell volume	16821 ± 8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1607
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178949 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117880.cif
75006	2013-03-05	cif/ Adding structures of 4117880 via cif-deposit CGI script.	4117880.cif