Crystallography Open Database

Information card for entry 7707941

Preview

Coordinates	7707941.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis[2,6-bis(1H-pyrazol-1-yl)pyridine-4-carboxamide]-iron bis[tetrafluoridoborate]
Formula	C24 H20 B2 F8 Fe N12 O2
Calculated formula	C24 H20 B2 F8 Fe N12 O2
Title of publication	Exceptionally high temperature spin crossover in amide-functionalised 2,6-bis(pyrazol-1-yl)pyridine iron(ii) complex revealed by variable temperature Raman spectroscopy and single crystal X-ray diffraction.
Authors of publication	Attwood, Max; Akutsu, Hiroki; Martin, Lee; Blundell, Toby J.; Le Maguere, Pierre; Turner, Scott S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	34
Pages of publication	11843 - 11851
a	9.25463 ± 0.00017 Å
b	32.5863 ± 0.0006 Å
c	10.5351 ± 0.0002 Å
α	90°
β	109.62 ± 0.008°
γ	90°
Cell volume	2992.65 ± 0.18 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268804 (current)	2021-09-06	cif/ Updating files of 7707940, 7707941, 7707942, 7707943 Original log message: Adding full bibliography for 7707940--7707943.cif.	7707941.cif
267905	2021-08-03	cif/ Adding structures of 7707940, 7707941, 7707942, 7707943 via cif-deposit CGI script.	7707941.cif