Crystallography Open Database

Information card for entry 4338053

Preview

Coordinates	4338053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88.82 H88.32 B Cl1.6 F3 Fe N8 O3 P S
Calculated formula	C88.816 H88.32 B Cl1.596 F3 Fe N8 O3 P S
Title of publication	Dioxygen Reactivity of Biomimetic Fe(II) Complexes with Noninnocent Catecholate, o-Aminophenolate, and o-Phenylenediamine Ligands.
Authors of publication	Bittner, Michael M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	8
Pages of publication	4047 - 4061
a	19.6939 ± 0.0004 Å
b	18.3202 ± 0.0004 Å
c	22.2057 ± 0.0004 Å
α	90°
β	92.0089 ± 0.0017°
γ	90°
Cell volume	8006.8 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	10
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	0.128
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2182
Weighted residual factors for all reflections included in the refinement	0.2375
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338053.cif
112717	2014-05-04	cif/ Updating files of 4338051, 4338052, 4338053, 4338054 Original log message: Adding full bibliography for 4338051--4338054.cif.	4338053.cif
108898	2014-04-04	cif/ Adding structures of 4338051, 4338052, 4338053, 4338054 via cif-deposit CGI script.	4338053.cif