Crystallography Open Database

Information card for entry 4346150

Preview

Coordinates	4346150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Fe N6 Se2
Calculated formula	C18 H22 Fe N6 Se2
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	39.457 ± 0.006 Å
b	17.701 ± 0.003 Å
c	8.9839 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6274.6 ± 1.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0924
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4346150.cif