Crystallography Open Database

Information card for entry 4116272

Preview

Coordinates	4116272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe2(BPEAN)(OH)(OTf)](OTf)2 compound 1
Formula	C44 H47 Cl6 F9 Fe2 N8 O10 S3
Calculated formula	C44 H40 Cl6 F9 Fe2 N8 O10 S3
Title of publication	Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands as Models for Hemerythrin
Authors of publication	Chuan He; Amy M. Barrios; Dongwhan Lee; Jane Kuzelka; Roman M. Davydov; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	12683 - 12690
a	10.9593 ± 0.0002 Å
b	21.115 ± 0.0004 Å
c	12.7534 ± 0.0001 Å
α	90°
β	99.296 ± 0.001°
γ	90°
Cell volume	2912.45 ± 0.08 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116272.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116272.cif
70853	2013-01-05	cif/ Adding structures of 4116272 via cif-deposit CGI script.	4116272.cif