Crystallography Open Database

Information card for entry 8000147

Preview

Coordinates	8000147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 Cl4 Fe2 N23 O26
Calculated formula	C29 H39 Cl4 Fe2 N23 O26
SMILES	[Fe]12345[n]6c[nH]cc6C=[N]1[N]1[Fe]67([n]8c(C=1)c[nH]c8)([N]([N]3=Cc1[n]2c[nH]c1)=Cc1[n]6c[nH]c1)[N]([N]5=Cc1[n]4c[nH]c1)=Cc1[n]7c[nH]c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C.O=N(=O)C
Title of publication	Spin States of Mono- and Dinuclear Iron(II) Complexes with Bis(imidazolylimine) Ligands
Authors of publication	Fujita, Kunihiro; Kawamoto, Ryohei; Tsubouchi, Ryohei; Sunatsuki, Yukinari; Kojima, Masaaki; Iijima, Seiichiro; Matsumoto, Naohide
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	10
Pages of publication	1284
a	16.0009 ± 0.001 Å
b	17.2727 ± 0.001 Å
c	19.8102 ± 0.0011 Å
α	90°
β	102.548 ± 0.0019°
γ	90°
Cell volume	5344.3 ± 0.5 Å³
Cell temperature	103.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000147.cif
94294	2014-01-22	cif/ Adding structures of 8000147 via cif-deposit CGI script.	8000147.cif