Crystallography Open Database

Information card for entry 4003728

Preview

Coordinates	4003728.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	12.3091 ± 0.0008 Å
b	12.3318 ± 0.0007 Å
c	12.5556 ± 0.0008 Å
α	83.814 ± 0.005°
β	61.692 ± 0.006°
γ	70.031 ± 0.006°
Cell volume	1573.7 ± 0.2 Å³
Cell temperature	150.04 ± 0.1 K
Ambient diffraction temperature	150.15 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	0.0795
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
259218 (current)	2020-11-22	cif/ Adding structures of 4003728, 4003729, 4003730, 4003731, 4003732, 4003733, 4003734, 4003735, 4003736, 4003737, 4003738, 4003739, 4003740, 4003741, 4003742, 4003743, 4003744, 4003745, 4003746, 4003747, 4003748, 4003749, 4003750, 4003751, 4003752, 4003753, 4003754, 4003755, 4003756, 4003757, 4003758, 4003759, 4003760, 4003761, 4003762, 4003763, 4003764 via cif-deposit CGI script.	4003728.cif