Crystallography Open Database

Information card for entry 1566391

Preview

Coordinates	1566391.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	12.4569 ± 0.0002 Å
b	16.5431 ± 0.0003 Å
c	23.9335 ± 0.0004 Å
α	90°
β	98.279 ± 0.002°
γ	90°
Cell volume	4880.71 ± 0.15 Å³
Cell temperature	249.99 ± 0.11 K
Ambient diffraction temperature	249.99 ± 0.11 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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

Version history

Revision	Date	Message	Files
273036 (current)	2022-02-19	cif/ Adding structures of 1566379, 1566380, 1566381, 1566382, 1566383, 1566384, 1566385, 1566386, 1566387, 1566388, 1566389, 1566390, 1566391, 1566392, 1566393, 1566394, 1566395, 1566396, 1566397, 1566398, 1566399, 1566400, 1566401, 1566402 via cif-deposit CGI script.	1566391.cif