Crystallography Open Database

Information card for entry 4346149

Preview

Coordinates	4346149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Fe N6 Se2
Calculated formula	C18 H22 Fe N6 Se2
SMILES	c1cccc2C[N]3(C)CC[N]4(Cc5cccc[n]5[Fe]34([n]12)(N=C=[Se])N=C=[Se])C
Title of publication	Polymorphism-Dependent Spin-Crossover: Hysteretic Two-Step Spin Transition with an Ordered [HS-HS-LS] Intermediate Phase.
Authors of publication	Luan, Jie; Zhou, Jian; Liu, Zhan; Zhu, Bowen; Wang, Huisi; Bao, Xin; Liu, Wei; Tong, Ming-Liang; Peng, Guo; Peng, Haonan; Salmon, Lionel; Bousseksou, Azzedine
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	11
Pages of publication	5145 - 5147
a	13.2 ± 0.0019 Å
b	17.8552 ± 0.0019 Å
c	9.0813 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2140.4 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0601
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
231632 (current)	2019-11-23	cif/ Adding structures of 4346149, 4346150, 4346151 via cif-deposit CGI script.	4346149.cif