Crystallography Open Database

Information card for entry 1566380

Preview

Coordinates	1566380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 F12 Fe N18 P2
Calculated formula	C42 H34 F12 Fe N18 P2
Title of publication	Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
Authors of publication	Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
Journal of publication	Chemical Science
Year of publication	2022
a	9.8259 ± 0.0004 Å
b	10.8645 ± 0.0004 Å
c	22.6056 ± 0.001 Å
α	101.98 ± 0.003°
β	91.87 ± 0.003°
γ	91.858 ± 0.003°
Cell volume	2357.51 ± 0.17 Å³
Cell temperature	159.99 ± 0.11 K
Ambient diffraction temperature	159.99 ± 0.11 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	0.0487
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1566380.html