Crystallography Open Database

Information card for entry 7206284

7206283 << 7206284 >> 7206285

Preview

Coordinates	7206284.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C106 H130 Fe3 N24 O40 S6
Calculated formula	C106 H130 Fe3 N24 O40 S6
SMILES	[n]12cn(c[n]2[Fe]234([n]5cn(c[n]5[Fe]1([OH]CC)([OH]CC)([OH2])[n]1[n]3cn(c1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)N(=O)=O)[n]1cn(c[n]1[Fe]([n]1[n]2cn(c1)c1ccc(N(=O)=O)cc1)([n]1cn(c[n]41)c1ccc(cc1)N(=O)=O)([OH]CC)([OH]CC)[OH2])c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].C(O)C.C(C)O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].C(C)O.C(C)O
Title of publication	Gradual spin crossover behaviour in a linear trinuclear FeII complex
Authors of publication	Savard, Didier; Cook, Cyril; Enright, Gary D.; Korobkov, Ilia; Burchell, Tara J.; Murugesu, Muralee
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	5190
a	14.613 ± 0.0007 Å
b	15.196 ± 0.0007 Å
c	16.3954 ± 0.0008 Å
α	107.505 ± 0.002°
β	99.989 ± 0.003°
γ	110.731 ± 0.002°
Cell volume	3083.3 ± 0.3 Å³
Cell temperature	181 ± 1 K
Ambient diffraction temperature	181 ± 1 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	0.0739
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7206284.cif
180393	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62.	7206284.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206284.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206284.cif
23589	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206283, 7206284, 7206285, 7206286, 7206287 via cif-deposit CGI script.	7206284.cif