Crystallography Open Database

Information card for entry 4121383

Preview

Coordinates	4121383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H56 F9 Fe3 N6 O20 S3 Sr
Calculated formula	C68 H56 F9 Fe3 N6 O20 S3 Sr
Title of publication	Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals
Authors of publication	David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19075 - 19078
a	16.2788 ± 0.0006 Å
b	26.1544 ± 0.0009 Å
c	20.0612 ± 0.0007 Å
α	90°
β	105.979 ± 0.002°
γ	90°
Cell volume	8211.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0497
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
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.	4121383.cif
107590	2014-03-20	cif/ Adding structures of 4121383 via cif-deposit CGI script.	4121383.cif