Crystallography Open Database

Information card for entry 4320165

4320164 << 4320165 >> 4320166

Preview

Coordinates	4320165.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(O)(Ph4DBA)(DPE)2(OTf)2].0.5THF.0.25C5H12
Formula	C65.25 H66 F6 Fe2 N4 O12.5 S2
Calculated formula	C65.25 H66 F6 Fe2 N4 O12.5 S2
Title of publication	Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with a Terminal Hydroperoxide Ligand: Models for Hemerythrin
Authors of publication	Tadashi J. Mizoguchi; Jane Kuzelka; Bernhard Spingler; Jennifer L. DuBois; Roman M. Davydov; Britt Hedman; Keith O. Hodgson; Stephen J. Lippard
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4662 - 4673
a	13.3723 ± 0.0003 Å
b	15.4576 ± 0.0004 Å
c	33.6514 ± 0.0001 Å
α	90°
β	99.732 ± 0.001°
γ	90°
Cell volume	6855.8 ± 0.2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.154
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2705
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
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.	4320165.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320165.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320165.cif
17064	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 4320165 via cif-deposit CGI script.	4320165.cif