Crystallography Open Database

Information card for entry 4121321

Preview

Coordinates	4121321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 Co4 N4 O17
Calculated formula	C32 H44 Co4 N4 O17
SMILES	[Co]1234([n]5ccccc5C[O]52[Co]26([n]7ccccc7C[O]16[Co]167([n]8ccccc8C[O]21[Co]15([n]2ccccc2C[O]361)([O]=C(O7)C)OC(=O)C)OC(=O)C)([O]=C(O4)C)[OH2])[OH2].O.O.O
Title of publication	Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture
Authors of publication	Fabio Evangelisti; Robin Güttinger; René Moré; Sandra Luber; Greta R. Patzke
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18734 - 18737
a	16.7125 ± 0.0002 Å
b	13.9033 ± 0.0002 Å
c	18.0625 ± 0.0002 Å
α	90°
β	94.303 ± 0.001°
γ	90°
Cell volume	4185.15 ± 0.09 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0567
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179015 (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 4/12/13.	4121321.cif
107524	2014-03-20	cif/ Adding structures of 4121321 via cif-deposit CGI script.	4121321.cif