Crystallography Open Database

Information card for entry 7234346

Preview

Coordinates	7234346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 Fe N6 Ni2 S24
Calculated formula	C38 H22 Fe N6 Ni2 S24
Title of publication	Novel Fe(ii) spin crossover complexes involving a chalcogen-bond and pi-stacking interactions with a paramagnetic and nonmagnetic M(dmit)2 anion (M = Ni, Au; dmit = 4,5-dithiolato-1,3-dithiole-2-thione)
Authors of publication	Mitsunobu Okai; Kazuyuki Takahashi; Takahiro Sakurai; Hitoshi Ohta; Takashi Yamamoto; Yasuaki Einaga
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	7858 - 7864
a	24.117 ± 0.005 Å
b	13.501 ± 0.003 Å
c	35.467 ± 0.007 Å
α	90°
β	97.911 ± 0.003°
γ	90°
Cell volume	11438 ± 4 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	6
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	0.1877
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1838
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
219066 (current)	2019-10-03	cif/ Adding structures of 7234345, 7234346, 7234347 via cif-deposit CGI script.	7234346.cif