Crystallography Open Database

Information card for entry 4121384

Preview

Structure parameters

Formula	C66 H49 F9 Fe3 N7 O18 S3 Zn
Calculated formula	C66 H49 F9 Fe3 N7 O18 S3 Zn
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	14.292 ± 0.003 Å
b	14.592 ± 0.003 Å
c	18.666 ± 0.004 Å
α	72.48 ± 0.03°
β	72.06 ± 0.03°
γ	70.67 ± 0.03°
Cell volume	3407.7 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0869
Weighted residual factors for significantly intense reflections	0.2457
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	0.829
Diffraction radiation wavelength	0.7293 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181930 (current)	2016-04-07	hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12.	4121384.cif 4121384.hkl
180708	2016-04-02	hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121384.cif 4121384.hkl
179015	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.	4121384.cif 4121384.hkl
107591	2014-03-20	cif/ hkl/ Adding structures of 4121384 via cif-deposit CGI script.	4121384.cif 4121384.hkl