Crystallography Open Database

Information card for entry 7234345

Preview

Coordinates	7234345.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	22.776 ± 0.003 Å
b	13.616 ± 0.002 Å
c	35.453 ± 0.005 Å
α	90°
β	97.2283 ± 0.0019°
γ	90°
Cell volume	10907 ± 3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0513
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7234345.cif