Crystallography Open Database

Information card for entry 7234440

Preview

Coordinates	7234440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Fe(PM-PeA)2(NCSe)2]-polymorph-II
Formula	C42 H28 Fe N6 Se2
Calculated formula	C42 H28 Fe N6 Se2
Title of publication	Using polymorphism to master the spin crossover mechanism in [Fe(PM-PeA)2(NCSe)2]
Authors of publication	Tailleur, Elodie; Marchivie, Mathieu; Negrier, Philippe; Denux, Dominique; Massip, Stéphane; Mondieig, Denise; Chastanet, Guillaume; Guionneau, Philippe
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	41
Pages of publication	6246
a	16.9943 ± 0.0007 Å
b	14.9296 ± 0.0005 Å
c	17.2155 ± 0.0006 Å
α	90°
β	117.37 ± 0.005°
γ	90°
Cell volume	3878.9 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0737
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223507 (current)	2019-11-07	cif/ Updating files of 7234440, 7234441 Original log message: Adding full bibliography for 7234440--7234441.cif.	7234440.cif
219141	2019-10-08	cif/ Adding structures of 7234440, 7234441 via cif-deposit CGI script.	7234440.cif