Crystallography Open Database

Information card for entry 4307487

Preview

Coordinates	4307487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28.5 Cl2 Fe N9.5 O8
Calculated formula	C30 H24 Cl2 Fe N9 O8
SMILES	c1[nH]cc2C=[N]3c4cccc5c4[n]([Fe]463([n]12)[n]1c[nH]cc1C=[N]4c1cccc2ccc([n]6c12)C)c(cc5)C.N#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Two-Dimensional Iron(II) Spin Crossover Complex Constructed of Bifurcated NH...O-Hydrogen Bonds and π-π Interactions: [FeII(HLH,Me)2](ClO4)2.1.5MeCN (HLH,Me= Imidazol-4-yl-methylidene-8-amino-2-methylquinoline)
Authors of publication	Hiroaki Hagiwara; Shingo Hashimoto; Naohide Matsumoto; Seiichiro Iijima
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3136 - 3143
a	19.563 ± 0.007 Å
b	12.713 ± 0.005 Å
c	16.837 ± 0.008 Å
α	90°
β	121.099 ± 0.015°
γ	90°
Cell volume	3586 ± 3 Å³
Cell temperature	150.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
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.	4307487.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307487.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307487.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307487.cif