Crystallography Open Database

Information card for entry 4320164

4320163 << 4320164 >> 4320165

Preview

Coordinates	4320164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(OH)(Ph4DBA)(DPE)2(OTf)].1.5PhCH3
Formula	C71.5 H79 F3 Fe2 N4 O9 S
Calculated formula	C71.5 H66 F3 Fe2 N4 O9 S
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	12.1852 ± 0.0002 Å
b	14.6388 ± 0.0002 Å
c	19.7878 ± 0.0003 Å
α	97.106 ± 0.001°
β	96.29 ± 0.001°
γ	111.294 ± 0.001°
Cell volume	3217.57 ± 0.09 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4320164.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320164.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320164.cif
17063	2011-04-01	../uploads/cif-deposit/cod/cif Adding structures of 4320164 via cif-deposit CGI script.	4320164.cif