Crystallography Open Database

Information card for entry 4121385

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Structure parameters

Formula	C77.25 H81.63 Ca F6 Fe3 N6 O20.56 S2
Calculated formula	C77.256 H81.64 Ca F6 Fe3 N6 O20.564 S2
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	11.8543 ± 0.0018 Å
b	26.583 ± 0.004 Å
c	25.731 ± 0.004 Å
α	90°
β	93.023 ± 0.008°
γ	90°
Cell volume	8097 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	8
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	0.1744
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2377
Weighted residual factors for all reflections included in the refinement	0.2798
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	4121385.cif 4121385.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.	4121385.cif 4121385.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.	4121385.cif 4121385.hkl
107592	2014-03-20	cif/ hkl/ Adding structures of 4121385 via cif-deposit CGI script.	4121385.cif 4121385.hkl