Crystallography Open Database

Information card for entry 1508085

Preview

Coordinates	1508085.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(oxo)iron(IV) tris(trifluoromethanesulfonate)(hydroxo)scandium(III) acetonitrile solvate
Formula	C20 H36 F12 Fe N5 O14 S4 Sc
Calculated formula	C20 H36 F12 Fe N5 O14 S4 Sc
Title of publication	Crystal structure of a metal ion-bound oxoiron(IV) complex and implications for biological electron transfer.
Authors of publication	Fukuzumi, Shunichi; Morimoto, Yuma; Kotani, Hiroaki; Naumov, Pance; Lee, Yong-Min; Nam, Wonwoo
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	9
Pages of publication	756 - 759
a	12.3656 ± 0.0011 Å
b	16.4492 ± 0.0013 Å
c	19.9866 ± 0.0017 Å
α	90°
β	94.337 ± 0.004°
γ	90°
Cell volume	4053.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
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	0.0801
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.167
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508085.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508085.cif
62631	2012-07-09	cif/ Adding structures of 1508085 via cif-deposit CGI script.	1508085.cif