Crystallography Open Database

Information card for entry 4003712

Preview

Coordinates	4003712.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(4-methoxy-2-(((quinolin-8-yl)imino)methyl)phenolato)-iron(iii) thiocyanate acetonitrile solvate
Formula	C37 H29 Fe N6 O4 S
Calculated formula	C37 H29 Fe N6 O4 S
Title of publication	Three-Way Switchable Single-Crystal-to-Single-Crystal Solvatomorphic Spin Crossover in a Molecular Cocrystal
Authors of publication	Zuluaga, Andrés Reyes; Brock, Aidan J.; Pfrunder, Michael C.; Phonsri, Wasinee; Murray, Keith S.; Harding, Phimphaka; Micallef, Aaron S.; Mullen, Kathleen M.; Clegg, Jack K.; Harding, David J.; McMurtrie, John C.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	12.352 ± 0.001 Å
b	12.3884 ± 0.0009 Å
c	12.6137 ± 0.001 Å
α	61.774 ± 0.008°
β	83.962 ± 0.007°
γ	70.143 ± 0.007°
Cell volume	1595.9 ± 0.3 Å³
Cell temperature	250.01 ± 0.1 K
Ambient diffraction temperature	250.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259217 (current)	2020-11-22	cif/ Adding structures of 4003710, 4003711, 4003712, 4003713, 4003714, 4003715, 4003716, 4003717, 4003718, 4003719, 4003720, 4003721, 4003722, 4003723, 4003724, 4003725, 4003726, 4003727 via cif-deposit CGI script.	4003712.cif