Crystallography Open Database

Information card for entry 7114902

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Structure parameters

Chemical name	Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) ditetrafluoroborate
Formula	C22 H18 B2 F8 Fe N10
Calculated formula	C22 H18 B2 F8 Fe N10
Title of publication	An unusual abrupt thermal spin-state transition in [FeL2][BF4]2 [L = 2,6-di(pyrazol-1-yl)pyridine]
Authors of publication	Holland, Joanne M.; Kilner, Colin A.; Thornton-Pett, Mark; Halcrow, Malcolm A.; McAllister, Judith A.; Lu, Zhibao
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	6
Pages of publication	577
a	8.4977 ± 0.0003 Å
b	8.5665 ± 0.0003 Å
c	18.4299 ± 0.0008 Å
α	90°
β	98.0931 ± 0.0012°
γ	90°
Cell volume	1328.25 ± 0.09 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114902.cif
180263	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/49.	7114902.cif
118408	2014-06-30	cif/ Adding structures of 7114900, 7114901, 7114902, 7114903 via cif-deposit CGI script.	7114902.cif