Crystallography Open Database

Information card for entry 4121381

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Structure parameters

Formula	C79.87 H82.97 Cl0.76 F9 Fe3 La N6 O22.62 S3
Calculated formula	C78.824 H82.864 Cl0.784 F9 Fe3 La N6 O23.608 S3
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	14.949 ± 0.005 Å
b	25.335 ± 0.008 Å
c	23.827 ± 0.008 Å
α	90°
β	102.574 ± 0.008°
γ	90°
Cell volume	8808 ± 5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
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	0.0939
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4121381.cif 4121381.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.	4121381.cif 4121381.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.	4121381.cif 4121381.hkl
107588	2014-03-20	cif/ hkl/ Adding structures of 4121381 via cif-deposit CGI script.	4121381.cif 4121381.hkl