Crystallography Open Database

Information card for entry 7021922

7021921 << 7021922 >> 7021923

Preview

Coordinates	7021922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Cl2 Fe N6 O3 S2
Calculated formula	C18 H19 Cl2 Fe N6 O3 S2
SMILES	c12ccc(cc1C=[N]1[Fe]34([N](=Cc5c(ccc(c5)Cl)O3)NC(=[S]4)NC)(O2)SC(=N1)NC)Cl.O
Title of publication	A neutral Fe(iii) compound exhibiting a two-step spin transition and dielectric anomalies.
Authors of publication	Li, Zhao-Yang; Dai, Jing-Wei; Gagnon, Kevin J.; Cai, Hong-Ling; Yamamoto, Takashi; Einaga, Yasuaki; Zhao, Han-Hua; Kanegawa, Shinji; Sato, Osamu; Dunbar, Kim R.; Xiong, Ren-Gen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	41
Pages of publication	14685 - 14688
a	8.9434 ± 0.0018 Å
b	22.298 ± 0.005 Å
c	11.27 ± 0.002 Å
α	90°
β	91.301 ± 0.003°
γ	90°
Cell volume	2246.9 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021922.cif
88874	2013-10-09	cif/ Adding structures of 7021920, 7021921, 7021922 via cif-deposit CGI script.	7021922.cif