Crystallography Open Database

Information card for entry 4328498

Preview

Coordinates	4328498.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FeIIFeIII(N-Et-HPTB)(O2CPh)(Cl)(HOCH3)](ClO4)2
Formula	C57 H69 Cl3 Fe2 N11 O13
Calculated formula	C57 H69 Cl3 Fe2 N11 O13
SMILES	[Fe]1234([O]5[Fe]67([O]=C(O1)c1ccccc1)[N](CC5C[N]3(Cc1[n]2c2ccccc2n1CC)Cc1[n]4c2c(n1CC)cccc2)(Cc1[n]6c2c(n1CC)cccc2)Cc1[n]7c2c(n1CC)cccc2)Cl.OC.O1CCCC1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.N#CC
Title of publication	Structural, EPR, and Mössbauer Characterization of (μ-Alkoxo)(μ-Carboxylato)Diiron(II,III) Model Complexes for the Active Sites of Mixed-Valent Diiron Enzymes
Authors of publication	Feifei Li; Mrinmoy Chakrabarti; Yanhong Dong; Karl Kauffmann; Emile L. Bominaar; Eckard Münck; Lawrence Que
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2917 - 2929
a	12.6268 ± 0.0012 Å
b	13.5238 ± 0.0013 Å
c	22.292 ± 0.002 Å
α	107.208 ± 0.002°
β	90.163 ± 0.002°
γ	105.689 ± 0.002°
Cell volume	3486.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.165
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
179387 (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 4/32/84.	4328498.cif
77476	2013-03-28	cif/ Adding structures of 4328498 via cif-deposit CGI script.	4328498.cif