Crystallography Open Database

Information card for entry 4327614

Preview

Coordinates	4327614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.5 H121 Fe6 N2 O28.5
Calculated formula	C71.5 H121 Fe6 N2 O28.5
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	21.9379 ± 0.0005 Å
b	18.7231 ± 0.0007 Å
c	23.721 ± 0.001 Å
α	90°
β	99.235 ± 0.004°
γ	90°
Cell volume	9617 ± 0.6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
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	0.1783
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4327614.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327614.cif
61446	2012-07-04	cif/ Adding structures of 4327614 via cif-deposit CGI script.	4327614.cif