Crystallography Open Database

Information card for entry 4003502

Preview

Coordinates	4003502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Co I2 N6
Calculated formula	C30 H22 Co I2 N6
SMILES	[I-].[I-].[Co]1234([n]5ccccc5c5[n]1c(c1[n]2cccc1)ccc5)[n]1ccccc1c1[n]4c(c2[n]3cccc2)ccc1
Title of publication	Controlling Spin Switching with Anionic Supramolecular Frameworks
Authors of publication	Pfrunder, Michael C.; Whittaker, Jacob J.; Parsons, Simon; Moubaraki, Boujemaa; Murray, Keith S.; Moggach, Stephen A.; Sharma, Neeraj; Micallef, Aaron S.; Clegg, Jack K.; McMurtrie, John C.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	8.8299 ± 0.0009 Å
b	8.8299 ± 0.0009 Å
c	19.151 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1493.1 ± 0.3 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.1488
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
249619 (current)	2020-03-24	cif/ Adding structures of 4003502 via cif-deposit CGI script.	4003502.cif