Crystallography Open Database

Information card for entry 4121442

Preview

Coordinates	4121442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H82 Co2 Fe2 N4 S4
Calculated formula	C73 H82 Co2 Fe2 N4 S4
Title of publication	Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity Structural and Functional [2Fe-2S] Rieske Model.
Authors of publication	Albers, Antonia; Demeshko, Serhiy; Dechert, Sebastian; Saouma, Caroline T.; Mayer, James M.; Meyer, Franc
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3946 - 3954
a	20.2363 ± 0.0007 Å
b	14.4798 ± 0.0003 Å
c	23.167 ± 0.0008 Å
α	90°
β	107.135 ± 0.002°
γ	90°
Cell volume	6487 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.1128
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121442.cif
107781	2014-03-22	cif/ Adding structures of 4121442, 4121443, 4121444 via cif-deposit CGI script.	4121442.cif