Crystallography Open Database

Information card for entry 7036969

Preview

Coordinates	7036969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Fe N6 O3
Calculated formula	C16 H20 Fe N6 O3
SMILES	c1cccc2C=[N]3C=C[NH]4Cc5cccc[n]5[Fe]34(C#N)(C#N)[n]12.O.O.O
Title of publication	In air a spin crossover active iron(ii) complex of amine/NCBH3(-) ligands is converted to a low spin complex of imine/CN(-) ligands.
Authors of publication	Zhou, Jian; Zhu, Bo-Wen; Luan, Jie; Liu, Zhan; Fang, Jing-Kun; Bao, Xin; Peng, Guo; Tucek, Jiri; Bao, Song-Song; Zheng, Li-Min
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20551 - 20561
a	7.3852 ± 0.0012 Å
b	11.0858 ± 0.0018 Å
c	11.912 ± 0.002 Å
α	105.378 ± 0.002°
β	91.266 ± 0.003°
γ	101.044 ± 0.003°
Cell volume	920.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
171241 (current)	2015-12-09	cif/ Updating files of 7036967, 7036968, 7036969, 7036970 Original log message: Adding full bibliography for 7036967--7036970.cif.	7036969.cif
169877	2015-10-30	cif/ Adding structures of 7036967, 7036968, 7036969, 7036970 via cif-deposit CGI script.	7036969.cif