Crystallography Open Database

Information card for entry 4348671

Preview

Coordinates	4348671.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C162 H138 Cl8 Fe9 N60 O66
Calculated formula	C162 H138 Cl8 Fe9 N60 O66
SMILES	c1ccn2c3cc(cc4[n]3[Fe]35([n]12)([n]1n4ccc1)[n]1n(ccc1)c1[n]3c(n2ccc[n]52)cc(c1)C(=O)O)C1=[O][Fe]234([OH2])[O]5[Fe]6(O1)([O]=C(c1cc7n8ccc[n]8[Fe]89%10([n]7c(c1)n1ccc[n]81)[n]1n(ccc1)c1[n]9c(n7ccc[n]%107)cc(c1)C(=O)O)O[Fe]5([O]=C(c1cc5n7ccc[n]7[Fe]789([n]5c(c1)n1ccc[n]71)[n]1n(ccc1)c1[n]8c(n5ccc[n]95)cc(c1)C(=O)O)O3)([OH2])(OC(c1cc3n5ccc[n]5[Fe]578([n]3c(c1)n1ccc[n]51)[n]1n(ccc1)c1[n]7c(n3ccc[n]83)cc(c1)C(=O)O)=[O]4)[O]=C(c1cc3n4ccc[n]4[Fe]457([n]3c(c1)n1ccc[n]41)[n]1n(ccc1)c1[n]5c(n3ccc[n]73)cc(c1)C(=O)O)O6)([OH2])OC(c1cc3n4ccc[n]4[Fe]456([n]3c(c1)n1ccc[n]41)[n]1n(ccc1)c1[n]5c(n3ccc[n]63)cc(c1)C(=O)O)=[O]2.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].CC(=O)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C.CC(=O)C
Title of publication	Nonanuclear Spin-Crossover Complex Containing Iron(II) and Iron(III) Based on a 2,6-Bis(pyrazol-1-yl)pyridine Ligand Functionalized with a Carboxylate Group.
Authors of publication	Abhervé, Alexandre; Recio-Carretero, María José; López-Jordà, Maurici; Clemente-Juan, Juan Modesto; Canet-Ferrer, Josep; Cantarero, Andrés; Clemente-León, Miguel; Coronado, Eugenio
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	18
Pages of publication	9361 - 9367
a	18.1644 ± 0.0006 Å
b	18.1644 ± 0.0006 Å
c	48.1237 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	13750.9 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1382
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	0.833
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4348671.cif
233249	2019-11-23	cif/ Adding structures of 4348671 via cif-deposit CGI script.	4348671.cif