Crystallography Open Database

Information card for entry 4327611

Preview

Coordinates	4327611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H65 Cl4 Fe3 O18
Calculated formula	C31 H61.96 Cl3.99 Fe3 O17.98
Title of publication	Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates
Authors of publication	Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5838 - 5846
a	12.288 ± 0.0001 Å
b	12.288 ± 0.0001 Å
c	23.3681 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	3055.74 ± 0.04 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2423
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179379 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327611.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327611.cif
61443	2012-07-04	cif/ Adding structures of 4327611 via cif-deposit CGI script.	4327611.cif