Crystallography Open Database

Information card for entry 4346151

Preview

Coordinates	4346151.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(CC[N]4([Fe]3([n]12)(N=C=[Se])([n]1ccccc1C4)N=C=[Se])C)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	20.8587 ± 0.0015 Å
b	7.6812 ± 0.0005 Å
c	15.6355 ± 0.0009 Å
α	90°
β	124.424 ± 0.002°
γ	90°
Cell volume	2066.4 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71076 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.	4346151.cif