Crystallography Open Database

Information card for entry 7707943

Preview

Coordinates	7707943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Cl2 Fe N12 O10
Calculated formula	C24 H20 Cl2 Fe N12 O10
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	9.4886 ± 0.0004 Å
b	32.6089 ± 0.0008 Å
c	10.5004 ± 0.0004 Å
α	90°
β	109.721 ± 0.004°
γ	90°
Cell volume	3058.4 ± 0.2 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	6
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	0.0963
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
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
268804 (current)	2021-09-06	cif/ Updating files of 7707940, 7707941, 7707942, 7707943 Original log message: Adding full bibliography for 7707940--7707943.cif.	7707943.cif
267905	2021-08-03	cif/ Adding structures of 7707940, 7707941, 7707942, 7707943 via cif-deposit CGI script.	7707943.cif