Crystallography Open Database

Information card for entry 4003501

Preview

Coordinates	4003501.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	8.7489 ± 0.0002 Å
b	8.7489 ± 0.0002 Å
c	18.9924 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1453.74 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.083
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
249618 (current)	2020-03-24	cif/ Adding structures of 4003501 via cif-deposit CGI script.	4003501.cif